166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.717000 0.000000 0.000000 }, { -7.358500 12.745296 0.000000 }, { 0.000000 0.000000 15.169000 }] Gd 0.000000 8.496779 3.792250 1.925327 Gd 7.358500 4.248517 3.792250 1.925327 Gd 7.358500 4.248517 11.376750 1.925324 Gd 0.000000 8.496779 11.376750 1.925324 Cu 3.679250 6.372648 0.000000 0.982105 Cu -3.679250 6.372648 0.000000 0.982115 Cu 7.358500 0.000000 0.000000 0.982113 Cu -3.679250 6.372648 7.584500 0.982110 Cu 3.679250 6.372648 7.584500 0.982110 Cu 7.358500 0.000000 7.584500 0.982112 H 10.521183 2.023953 12.735892 0.121525 H 9.889824 1.101194 11.630072 0.105741 H 3.850703 2.621707 12.735892 0.121529 H 3.367250 3.629860 11.630072 0.105740 H 7.703614 8.099636 12.735892 0.121529 H 8.818426 8.014242 11.630072 0.105743 H -3.162683 10.721343 12.735892 0.121524 H -2.531324 11.644102 11.630072 0.105741 H 3.507797 10.123589 12.735892 0.121529 H 3.991250 9.115436 11.630072 0.105740 H -0.345114 4.645660 12.735892 0.121529 H -1.459926 4.731054 11.630072 0.105742 H 3.162683 10.721343 10.017608 0.121524 H 2.531324 11.644102 11.123428 0.105740 H -3.507797 10.123589 10.017608 0.121529 H -3.991250 9.115436 11.123428 0.105739 H 0.345114 4.645660 10.017608 0.121529 H 1.459926 4.731054 11.123428 0.105742 H 4.195817 2.023953 10.017608 0.121523 H 4.827176 1.101194 11.123428 0.105740 H 10.866297 2.621707 10.017608 0.121529 H 11.349750 3.629860 11.123428 0.105739 H 7.013386 8.099636 10.017608 0.121528 H 5.898574 8.014242 11.123428 0.105742 H -3.162683 10.721343 2.433108 0.121526 H -2.531324 11.644102 3.538928 0.105741 H 3.507797 10.123589 2.433108 0.121531 H 3.991250 9.115436 3.538928 0.105740 H -0.345114 4.645660 2.433108 0.121531 H -1.459926 4.731054 3.538928 0.105743 H 10.521183 2.023953 2.433108 0.121525 H 9.889824 1.101194 3.538928 0.105741 H 3.850703 2.621707 2.433108 0.121530 H 3.367250 3.629860 3.538928 0.105740 H 7.703614 8.099636 2.433108 0.121530 H 8.818426 8.014242 3.538928 0.105743 H 4.195817 2.023953 5.151392 0.121525 H 4.827176 1.101194 4.045572 0.105740 H 10.866297 2.621707 5.151392 0.121530 H 11.349750 3.629860 4.045572 0.105739 H 7.013386 8.099636 5.151392 0.121530 H 5.898574 8.014242 4.045572 0.105742 H 3.162683 10.721343 5.151392 0.121525 H 2.531324 11.644102 4.045572 0.105740 H -3.507797 10.123589 5.151392 0.121530 H -3.991250 9.115436 4.045572 0.105739 H 0.345114 4.645660 5.151392 0.121530 H 1.459926 4.731054 4.045572 0.105742 C -2.836702 8.216892 5.476009 0.668332 C 10.596976 3.373680 10.568242 -0.155072 C 1.175888 11.093506 5.476009 0.668330 C 4.981705 1.881206 10.568242 -0.155065 C 1.660813 6.180194 5.476009 0.668317 C 6.496820 7.490410 10.568242 -0.155059 C 10.195202 4.528404 5.476009 0.668332 C -3.238476 9.371616 10.568242 -0.155072 C 6.182612 1.651790 5.476009 0.668330 C 2.376795 10.864090 10.568242 -0.155065 C 5.697687 6.565102 5.476009 0.668317 C 0.861680 5.254886 10.568242 -0.155059 C 4.521798 4.528404 2.108491 0.668329 C 3.238476 9.371616 12.185258 -0.155072 C 8.534388 1.651790 2.108491 0.668332 C -2.376796 10.864090 12.185258 -0.155065 C 9.019313 6.565102 2.108491 0.668317 C -0.861680 5.254886 12.185258 -0.155059 C 2.836702 8.216892 2.108491 0.668329 C 4.120024 3.373680 12.185258 -0.155072 C -1.175888 11.093506 2.108491 0.668332 C 9.735295 1.881206 12.185258 -0.155065 C -1.660813 6.180194 2.108491 0.668317 C 8.220180 7.490410 12.185258 -0.155059 C 10.195202 4.528404 9.692991 0.668332 C -3.238476 9.371616 4.600758 -0.155072 C 6.182612 1.651790 9.692991 0.668330 C 2.376795 10.864090 4.600758 -0.155065 C 5.697687 6.565102 9.692991 0.668317 C 0.861680 5.254886 4.600758 -0.155059 C -2.836702 8.216892 9.692991 0.668331 C 10.596976 3.373680 4.600758 -0.155073 C 1.175888 11.093506 9.692991 0.668330 C 4.981705 1.881206 4.600758 -0.155066 C 1.660813 6.180194 9.692991 0.668317 C 6.496820 7.490410 4.600758 -0.155059 C 2.836702 8.216892 13.060509 0.668329 C 4.120024 3.373680 2.983742 -0.155073 C -1.175888 11.093506 13.060509 0.668332 C 9.735295 1.881206 2.983742 -0.155066 C -1.660813 6.180194 13.060509 0.668317 C 8.220180 7.490410 2.983742 -0.155060 C 4.521798 4.528404 13.060509 0.668329 C 3.238476 9.371616 2.983742 -0.155073 C 8.534388 1.651790 13.060509 0.668332 C -2.376796 10.864090 2.983742 -0.155066 C 9.019313 6.565102 13.060509 0.668317 C -0.861680 5.254886 2.983742 -0.155060 O -1.654485 7.813376 5.408962 -0.628490 O -3.734439 7.770807 6.219290 -0.566427 O 0.235325 10.271434 5.408962 -0.628511 O 1.238436 12.094011 6.219290 -0.566428 O 1.419160 7.405782 5.408962 -0.628470 O 2.496003 5.625774 6.219290 -0.566421 O 9.012985 4.931920 5.408962 -0.628490 O 11.092939 4.974489 6.219290 -0.566427 O 7.123175 2.473862 5.408962 -0.628511 O 6.120064 0.651285 6.219290 -0.566428 O 5.939340 5.339514 5.408962 -0.628470 O 4.862497 7.119522 6.219290 -0.566421 O 5.704015 4.931920 2.175538 -0.628490 O 3.624061 4.974489 1.365210 -0.566427 O 7.593825 2.473862 2.175538 -0.628510 O 8.596936 0.651285 1.365210 -0.566429 O 8.777660 5.339514 2.175538 -0.628471 O 9.854503 7.119522 1.365210 -0.566422 O 1.654485 7.813376 2.175538 -0.628490 O 3.734439 7.770807 1.365210 -0.566427 O -0.235325 10.271434 2.175538 -0.628510 O -1.238436 12.094011 1.365210 -0.566429 O -1.419160 7.405782 2.175538 -0.628471 O -2.496003 5.625774 1.365210 -0.566422 O 9.012985 4.931920 9.760038 -0.628490 O 11.092939 4.974489 8.949710 -0.566427 O 7.123175 2.473862 9.760038 -0.628510 O 6.120064 0.651285 8.949710 -0.566428 O 5.939340 5.339514 9.760038 -0.628470 O 4.862497 7.119522 8.949710 -0.566420 O -1.654485 7.813376 9.760038 -0.628490 O -3.734439 7.770807 8.949710 -0.566427 O 0.235325 10.271434 9.760038 -0.628510 O 1.238436 12.094011 8.949710 -0.566428 O 1.419160 7.405782 9.760038 -0.628470 O 2.496003 5.625774 8.949710 -0.566420 O 1.654485 7.813376 12.993462 -0.628490 O 3.734439 7.770807 13.803790 -0.566426 O -0.235325 10.271434 12.993462 -0.628510 O -1.238436 12.094011 13.803790 -0.566429 O -1.419160 7.405782 12.993462 -0.628471 O -2.496003 5.625774 13.803790 -0.566421 O 5.704015 4.931920 12.993462 -0.628490 O 3.624061 4.974489 13.803790 -0.566426 O 7.593825 2.473862 12.993462 -0.628510 O 8.596936 0.651285 13.803790 -0.566429 O 8.777660 5.339514 12.993462 -0.628471 O 9.854503 7.119522 13.803790 -0.566421 O 9.509390 3.006615 11.376750 -0.224046 O 5.207610 3.006615 11.376750 -0.224047 O 7.358500 6.732065 11.376750 -0.224078 O -2.150890 9.738681 11.376750 -0.224047 O 2.150890 9.738681 11.376750 -0.224047 O -0.000000 6.013231 11.376750 -0.224078 O -2.150890 9.738681 3.792250 -0.224046 O 2.150890 9.738681 3.792250 -0.224047 O -0.000000 6.013231 3.792250 -0.224078 O 9.509390 3.006615 3.792250 -0.224046 O 5.207610 3.006615 3.792250 -0.224047 O 7.358500 6.732065 3.792250 -0.224078 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 Gd 0.000000 8.496779 3.792250 1.925327 164.093598 0.42424682E+04 0.15694884E+06 20.765242 18.709613 2.054579 2.331116 0.997285 82.187723 202.790931 0.535087 0.309416 -1.287443 0.000002 -0.000014 0.000000 0.000014 -0.000000 -0.000006 0.000000 -0.000093 0.562233 -0.093752 -0.093659 0.187411 22.663391 24.584180 -0.000084 -0.000123 24.584131 -0.000131 18.821863 -0.001262 2 Gd 7.358500 4.248517 3.792250 1.925327 164.093591 0.42424681E+04 0.15694883E+06 20.765242 18.709613 2.054579 2.331116 0.997285 82.187725 202.790940 0.535087 0.309416 -1.287443 -0.000002 0.000014 0.000000 0.000014 -0.000000 0.000006 -0.000000 -0.000093 0.562233 -0.093752 -0.093659 0.187411 22.663391 24.584179 -0.000084 0.000123 24.584132 0.000131 18.821863 -0.001262 3 Gd 7.358500 4.248517 11.376750 1.925324 164.093495 0.42424655E+04 0.15694875E+06 20.765256 18.709625 2.054565 2.331112 0.997285 82.187798 202.791286 0.535086 0.309416 -1.287442 -0.000002 0.000014 -0.000000 0.000014 -0.000000 -0.000006 0.000000 -0.000092 0.562233 -0.093752 -0.093659 0.187411 22.663407 24.584197 -0.000084 -0.000123 24.584148 -0.000130 18.821876 -0.001262 4 Gd 0.000000 8.496779 11.376750 1.925324 164.093495 0.42424653E+04 0.15694874E+06 20.765257 18.709626 2.054564 2.331111 0.997285 82.187801 202.791299 0.535086 0.309416 -1.287442 0.000002 -0.000014 -0.000000 0.000014 -0.000000 0.000006 -0.000000 -0.000092 0.562233 -0.093752 -0.093659 0.187411 22.663408 24.584198 -0.000084 0.000124 24.584150 0.000131 18.821877 -0.001262 5 Cu 3.679250 6.372648 0.000000 0.982105 51.655565 0.71536917E+03 0.17756708E+05 11.994475 9.186295 1.112441 2.317652 0.996962 37.461653 87.981101 0.557817 0.442366 -1.124484 -0.000000 0.000000 0.000000 0.000000 0.046893 -0.000000 -0.000000 -0.193165 0.121381 -0.127595 0.040460 0.087134 15.218464 8.261433 -4.212979 0.000000 14.933900 -0.000000 22.460058 0.745940 6 Cu -3.679250 6.372648 0.000000 0.982115 51.649872 0.71529045E+03 0.17754221E+05 11.993491 9.185703 1.112531 2.317690 0.996962 37.460577 87.976531 0.557845 0.442358 -1.124492 -0.000000 0.000000 0.000000 0.000000 -0.107073 -0.000000 -0.000000 0.015293 0.121320 -0.127566 0.040440 0.087126 15.217026 16.912761 -0.782731 -0.000000 6.280586 0.000000 22.457731 0.745906 7 Cu 7.358500 0.000000 0.000000 0.982113 51.655284 0.71536674E+03 0.17756637E+05 11.994452 9.186300 1.112483 2.317671 0.996962 37.461448 87.980666 0.557815 0.442368 -1.124482 0.000000 -0.000000 0.000000 0.000000 0.060175 -0.000000 0.000000 0.177832 0.121367 -0.127592 0.040456 0.087136 15.218389 9.617227 4.995728 -0.000000 13.578044 -0.000000 22.459897 0.745945 8 Cu -3.679250 6.372648 7.584500 0.982110 51.655197 0.71536533E+03 0.17756601E+05 11.994463 9.186311 1.112443 2.317659 0.996961 37.461368 87.980595 0.557813 0.442370 -1.124480 -0.000000 -0.000000 0.000000 0.000000 -0.046918 0.000000 0.000000 -0.193131 0.121345 -0.127584 0.040448 0.087136 15.218397 8.261416 4.212939 0.000000 14.933847 -0.000000 22.459926 0.745943 9 Cu 3.679250 6.372648 7.584500 0.982110 51.654089 0.71534753E+03 0.17756038E+05 11.994286 9.186186 1.112402 2.317647 0.996962 37.461020 87.979307 0.557818 0.442369 -1.124482 -0.000000 -0.000000 -0.000000 0.000000 0.107069 -0.000000 -0.000000 0.015326 0.121335 -0.127565 0.040445 0.087120 15.218187 16.914033 0.782754 -0.000001 6.280923 -0.000000 22.459604 0.745923 10 Cu 7.358500 0.000000 7.584500 0.982112 51.651224 0.71531024E+03 0.17754839E+05 11.993699 9.185829 1.112528 2.317686 0.996962 37.460965 87.977825 0.557841 0.442358 -1.124492 0.000000 -0.000000 -0.000000 0.000000 -0.060173 -0.000000 -0.000000 0.177814 0.121353 -0.127581 0.040451 0.087130 15.217328 9.616663 -4.995351 0.000000 13.577114 -0.000001 22.458208 0.745910 11 H 10.521183 2.023953 12.735892 0.121525 1.227387 0.98018719E+01 0.99721539E+02 1.822930 1.775847 -0.744342 2.527245 0.999665 3.299212 8.949545 0.498991 1.206517 -0.730402 0.021742 0.011485 0.020811 0.032214 0.003390 0.006914 -0.002005 -0.010947 0.005053 -0.011278 0.005586 0.005692 1.824892 2.021371 0.213053 0.370764 1.607667 0.038856 1.845640 -0.000220 12 H 9.889824 1.101194 11.630072 0.105741 1.115891 0.84102934E+01 0.83430979E+02 1.770203 1.683194 -0.897546 2.440405 0.997929 3.572870 9.986576 0.488767 1.263247 -0.712710 -0.001835 -0.021147 -0.022357 0.030829 0.002170 0.003839 -0.000999 -0.012177 0.022998 -0.011128 0.002613 0.008515 1.818926 1.387712 -0.009386 -0.069034 2.378256 0.432036 1.690810 -0.000161 13 H 3.850703 2.621707 12.735892 0.121529 1.227368 0.98016812E+01 0.99719133E+02 1.822913 1.775832 -0.744352 2.527245 0.999665 3.299183 8.949451 0.498992 1.206519 -0.730402 -0.000926 -0.024573 0.020810 0.032215 -0.006432 -0.005198 -0.004984 -0.000393 0.005041 -0.011278 0.005582 0.005695 1.824875 1.526571 0.072613 -0.151730 2.102433 -0.340513 1.845620 -0.000220 14 H 3.367250 3.629860 11.630072 0.105740 1.115876 0.84101316E+01 0.83428555E+02 1.770148 1.683146 -0.897551 2.440402 0.997929 3.572824 9.986235 0.488790 1.263200 -0.712720 -0.017397 0.012161 -0.022357 0.030828 -0.006357 -0.002784 -0.002825 0.002331 0.022998 -0.011127 0.002612 0.008515 1.818865 2.138669 -0.424201 0.408651 1.627169 -0.156225 1.690759 -0.000161 15 H 7.703614 8.099636 12.735892 0.121529 1.227293 0.98008823E+01 0.99708654E+02 1.822812 1.775738 -0.744330 2.527257 0.999665 3.299085 8.948986 0.499016 1.206490 -0.730409 -0.020817 0.013091 0.020812 0.032216 0.003044 -0.001718 0.006997 0.011337 0.005044 -0.011279 0.005581 0.005698 1.824773 1.895472 -0.285636 -0.219011 1.733328 0.301633 1.845518 -0.000220 16 H 8.818426 8.014242 11.630072 0.105743 1.115861 0.84100016E+01 0.83427070E+02 1.770145 1.683143 -0.897542 2.440409 0.997929 3.572801 9.986209 0.488785 1.263215 -0.712717 0.019231 0.008987 -0.022357 0.030829 0.004188 -0.001054 0.003824 0.009845 0.022997 -0.011128 0.002613 0.008515 1.818863 2.122409 0.433589 -0.339616 1.643429 -0.275788 1.690752 -0.000161 17 H -3.162683 10.721343 12.735892 0.121524 1.227387 0.98018722E+01 0.99721549E+02 1.822931 1.775848 -0.744342 2.527245 0.999665 3.299212 8.949547 0.498991 1.206518 -0.730402 -0.021742 -0.011485 0.020811 0.032214 0.003390 -0.006914 0.002005 -0.010947 0.005053 -0.011278 0.005586 0.005692 1.824893 2.021372 0.213053 -0.370764 1.607667 -0.038856 1.845641 -0.000220 18 H -2.531324 11.644102 11.630072 0.105741 1.115891 0.84102934E+01 0.83430974E+02 1.770203 1.683193 -0.897546 2.440405 0.997929 3.572870 9.986574 0.488767 1.263247 -0.712710 0.001835 0.021147 -0.022357 0.030829 0.002170 -0.003839 0.000999 -0.012177 0.022998 -0.011128 0.002613 0.008515 1.818925 1.387711 -0.009386 0.069034 2.378255 -0.432036 1.690809 -0.000161 19 H 3.507797 10.123589 12.735892 0.121529 1.227369 0.98016916E+01 0.99719261E+02 1.822914 1.775832 -0.744353 2.527245 0.999665 3.299185 8.949456 0.498992 1.206519 -0.730402 0.000926 0.024573 0.020810 0.032215 -0.006432 0.005198 0.004984 -0.000393 0.005041 -0.011278 0.005582 0.005695 1.824875 1.526571 0.072613 0.151730 2.102434 0.340513 1.845621 -0.000220 20 H 3.991250 9.115436 11.630072 0.105740 1.115877 0.84101374E+01 0.83428618E+02 1.770148 1.683146 -0.897551 2.440402 0.997929 3.572825 9.986235 0.488790 1.263199 -0.712720 0.017397 -0.012161 -0.022357 0.030828 -0.006357 0.002784 0.002825 0.002331 0.022998 -0.011127 0.002612 0.008515 1.818865 2.138669 -0.424201 -0.408651 1.627169 0.156225 1.690758 -0.000161 21 H -0.345114 4.645660 12.735892 0.121529 1.227295 0.98009014E+01 0.99708904E+02 1.822815 1.775740 -0.744331 2.527256 0.999665 3.299087 8.948996 0.499016 1.206491 -0.730409 0.020817 -0.013091 0.020812 0.032216 0.003044 0.001718 -0.006997 0.011337 0.005044 -0.011279 0.005581 0.005698 1.824776 1.895475 -0.285636 0.219012 1.733331 -0.301634 1.845521 -0.000220 22 H -1.459926 4.731054 11.630072 0.105742 1.115862 0.84100104E+01 0.83427176E+02 1.770146 1.683144 -0.897543 2.440409 0.997929 3.572803 9.986214 0.488785 1.263215 -0.712717 -0.019231 -0.008987 -0.022357 0.030829 0.004188 0.001054 -0.003824 0.009845 0.022997 -0.011128 0.002613 0.008515 1.818864 2.122410 0.433590 0.339617 1.643429 0.275789 1.690752 -0.000161 23 H 3.162683 10.721343 10.017608 0.121524 1.227346 0.98014265E+01 0.99715595E+02 1.822866 1.775787 -0.744357 2.527238 0.999665 3.299161 8.949261 0.499009 1.206490 -0.730409 0.021744 -0.011484 -0.020811 0.032215 -0.003388 -0.006917 -0.002010 -0.010942 0.005045 -0.011279 0.005582 0.005697 1.824827 2.021294 -0.213040 -0.370744 1.607613 0.038855 1.845574 -0.000220 24 H 2.531324 11.644102 11.123428 0.105740 1.115882 0.84102000E+01 0.83429628E+02 1.770176 1.683170 -0.897554 2.440401 0.997929 3.572846 9.986408 0.488778 1.263225 -0.712715 -0.001835 0.021147 0.022357 0.030828 -0.002170 -0.003839 -0.000999 -0.012176 0.022998 -0.011128 0.002613 0.008515 1.818896 1.387694 0.009388 0.069033 2.378213 0.432025 1.690783 -0.000161 25 H -3.507797 10.123589 10.017608 0.121529 1.227367 0.98016713E+01 0.99719053E+02 1.822917 1.775835 -0.744341 2.527251 0.999665 3.299177 8.949449 0.498990 1.206525 -0.730401 -0.000924 0.024573 -0.020811 0.032215 0.006435 0.005193 -0.004985 -0.000397 0.005052 -0.011278 0.005586 0.005692 1.824879 1.526573 -0.072612 0.151729 2.102438 -0.340516 1.845626 -0.000219 26 H -3.991250 9.115436 11.123428 0.105739 1.115896 0.84103488E+01 0.83431644E+02 1.770206 1.683197 -0.897553 2.440401 0.997929 3.572882 9.986608 0.488767 1.263244 -0.712710 -0.017396 -0.012161 0.022357 0.030828 0.006358 0.002784 -0.002825 0.002331 0.022999 -0.011128 0.002613 0.008515 1.818928 2.138750 0.424225 -0.408671 1.627222 -0.156232 1.690811 -0.000161 27 H 0.345114 4.645660 10.017608 0.121529 1.227340 0.98013844E+01 0.99715289E+02 1.822879 1.775800 -0.744328 2.527258 0.999665 3.299147 8.949296 0.498999 1.206513 -0.730403 -0.020817 -0.013091 -0.020811 0.032215 -0.003046 0.001717 0.006995 0.011337 0.005041 -0.011278 0.005582 0.005697 1.824840 1.895544 0.285653 0.219021 1.733393 0.301650 1.845584 -0.000220 28 H 1.459926 4.731054 11.123428 0.105742 1.115854 0.84099147E+01 0.83425782E+02 1.770118 1.683119 -0.897536 2.440412 0.997929 3.572775 9.986028 0.488796 1.263192 -0.712722 0.019231 -0.008987 0.022357 0.030829 -0.004188 0.001054 0.003824 0.009844 0.022997 -0.011127 0.002612 0.008515 1.818834 2.122372 -0.433576 0.339611 1.643401 -0.275782 1.690729 -0.000161 29 H 4.195817 2.023953 10.017608 0.121523 1.227346 0.98014287E+01 0.99715622E+02 1.822866 1.775788 -0.744357 2.527238 0.999665 3.299161 8.949261 0.499009 1.206491 -0.730408 -0.021744 0.011484 -0.020811 0.032215 -0.003388 0.006917 0.002010 -0.010942 0.005045 -0.011279 0.005582 0.005697 1.824828 2.021294 -0.213040 0.370744 1.607613 -0.038855 1.845575 -0.000220 30 H 4.827176 1.101194 11.123428 0.105740 1.115882 0.84101969E+01 0.83429590E+02 1.770176 1.683170 -0.897553 2.440402 0.997929 3.572845 9.986405 0.488778 1.263225 -0.712715 0.001835 -0.021147 0.022357 0.030828 -0.002170 0.003839 0.000999 -0.012176 0.022998 -0.011128 0.002613 0.008515 1.818896 1.387694 0.009388 -0.069033 2.378213 -0.432025 1.690782 -0.000161 31 H 10.866297 2.621707 10.017608 0.121529 1.227367 0.98016737E+01 0.99719085E+02 1.822918 1.775835 -0.744341 2.527251 0.999665 3.299177 8.949450 0.498990 1.206525 -0.730401 0.000924 -0.024573 -0.020811 0.032215 0.006435 -0.005193 0.004985 -0.000397 0.005052 -0.011278 0.005586 0.005692 1.824880 1.526573 -0.072612 -0.151730 2.102439 0.340516 1.845627 -0.000219 32 H 11.349750 3.629860 11.123428 0.105739 1.115896 0.84103480E+01 0.83431639E+02 1.770207 1.683198 -0.897552 2.440401 0.997929 3.572882 9.986610 0.488767 1.263245 -0.712710 0.017396 0.012161 0.022357 0.030828 0.006358 -0.002784 0.002825 0.002331 0.022999 -0.011128 0.002613 0.008515 1.818928 2.138751 0.424225 0.408671 1.627222 0.156232 1.690812 -0.000161 33 H 7.013386 8.099636 10.017608 0.121528 1.227341 0.98013945E+01 0.99715418E+02 1.822881 1.775802 -0.744328 2.527258 0.999665 3.299148 8.949300 0.498999 1.206514 -0.730403 0.020817 0.013091 -0.020811 0.032215 -0.003046 -0.001717 -0.006995 0.011336 0.005041 -0.011278 0.005582 0.005697 1.824842 1.895546 0.285654 -0.219021 1.733394 -0.301651 1.845586 -0.000220 34 H 5.898574 8.014242 11.123428 0.105742 1.115854 0.84099170E+01 0.83425804E+02 1.770118 1.683119 -0.897536 2.440412 0.997929 3.572775 9.986026 0.488797 1.263191 -0.712722 -0.019231 0.008987 0.022357 0.030829 -0.004188 -0.001054 -0.003824 0.009844 0.022997 -0.011127 0.002612 0.008515 1.818834 2.122372 -0.433576 -0.339611 1.643401 0.275782 1.690729 -0.000161 35 H -3.162683 10.721343 2.433108 0.121526 1.227385 0.98018503E+01 0.99721270E+02 1.822929 1.775845 -0.744341 2.527246 0.999665 3.299210 8.949539 0.498991 1.206517 -0.730402 -0.021742 -0.011485 -0.020811 0.032214 0.003390 0.006914 -0.002005 -0.010947 0.005053 -0.011278 0.005586 0.005692 1.824891 2.021368 0.213053 0.370763 1.607665 0.038856 1.845638 -0.000220 36 H -2.531324 11.644102 3.538928 0.105741 1.115891 0.84102918E+01 0.83430955E+02 1.770203 1.683193 -0.897547 2.440405 0.997929 3.572870 9.986574 0.488767 1.263247 -0.712710 0.001835 0.021147 0.022357 0.030829 0.002170 0.003839 -0.000999 -0.012177 0.022998 -0.011128 0.002613 0.008515 1.818925 1.387711 -0.009386 -0.069034 2.378255 0.432036 1.690809 -0.000161 37 H 3.507797 10.123589 2.433108 0.121531 1.227364 0.98016449E+01 0.99718662E+02 1.822908 1.775827 -0.744351 2.527246 0.999665 3.299179 8.949433 0.498993 1.206518 -0.730402 0.000926 0.024573 -0.020810 0.032215 -0.006432 -0.005198 -0.004984 -0.000393 0.005041 -0.011278 0.005582 0.005695 1.824870 1.526567 0.072613 -0.151729 2.102427 -0.340511 1.845615 -0.000220 38 H 3.991250 9.115436 3.538928 0.105740 1.115875 0.84101271E+01 0.83428492E+02 1.770147 1.683145 -0.897551 2.440402 0.997929 3.572823 9.986228 0.488790 1.263199 -0.712720 0.017397 -0.012161 0.022357 0.030828 -0.006357 -0.002784 -0.002825 0.002331 0.022998 -0.011127 0.002612 0.008515 1.818864 2.138667 -0.424200 0.408650 1.627168 -0.156225 1.690757 -0.000161 39 H -0.345114 4.645660 2.433108 0.121531 1.227292 0.98008715E+01 0.99708516E+02 1.822811 1.775736 -0.744330 2.527257 0.999665 3.299084 8.948982 0.499017 1.206490 -0.730409 0.020817 -0.013091 -0.020812 0.032216 0.003044 -0.001718 0.006997 0.011337 0.005044 -0.011279 0.005581 0.005698 1.824771 1.895471 -0.285635 -0.219011 1.733327 0.301633 1.845517 -0.000220 40 H -1.459926 4.731054 3.538928 0.105743 1.115862 0.84100054E+01 0.83427112E+02 1.770145 1.683143 -0.897543 2.440409 0.997929 3.572802 9.986210 0.488785 1.263214 -0.712717 -0.019231 -0.008987 0.022357 0.030829 0.004188 -0.001054 0.003824 0.009845 0.022998 -0.011128 0.002613 0.008515 1.818863 2.122409 0.433589 -0.339616 1.643429 -0.275788 1.690751 -0.000161 41 H 10.521183 2.023953 2.433108 0.121525 1.227386 0.98018575E+01 0.99721353E+02 1.822929 1.775846 -0.744342 2.527245 0.999665 3.299210 8.949537 0.498991 1.206517 -0.730402 0.021742 0.011485 -0.020811 0.032214 0.003390 -0.006914 0.002005 -0.010947 0.005053 -0.011278 0.005586 0.005692 1.824891 2.021369 0.213053 -0.370763 1.607665 -0.038855 1.845638 -0.000220 42 H 9.889824 1.101194 3.538928 0.105741 1.115891 0.84102936E+01 0.83430973E+02 1.770203 1.683193 -0.897547 2.440405 0.997929 3.572870 9.986572 0.488767 1.263246 -0.712710 -0.001835 -0.021147 0.022357 0.030829 0.002170 -0.003839 0.000999 -0.012177 0.022998 -0.011128 0.002613 0.008515 1.818925 1.387711 -0.009386 0.069034 2.378254 -0.432036 1.690809 -0.000161 43 H 3.850703 2.621707 2.433108 0.121530 1.227366 0.98016591E+01 0.99718843E+02 1.822910 1.775829 -0.744352 2.527246 0.999665 3.299181 8.949440 0.498993 1.206518 -0.730402 -0.000926 -0.024573 -0.020810 0.032215 -0.006432 0.005198 0.004984 -0.000393 0.005041 -0.011278 0.005582 0.005695 1.824872 1.526569 0.072613 0.151729 2.102429 0.340512 1.845617 -0.000220 44 H 3.367250 3.629860 3.538928 0.105740 1.115876 0.84101277E+01 0.83428503E+02 1.770147 1.683145 -0.897551 2.440402 0.997929 3.572823 9.986230 0.488790 1.263199 -0.712720 -0.017397 0.012161 0.022357 0.030828 -0.006357 0.002784 0.002825 0.002331 0.022998 -0.011127 0.002612 0.008515 1.818865 2.138668 -0.424200 -0.408650 1.627168 0.156225 1.690758 -0.000161 45 H 7.703614 8.099636 2.433108 0.121530 1.227293 0.98008840E+01 0.99708684E+02 1.822813 1.775739 -0.744330 2.527257 0.999665 3.299085 8.948989 0.499016 1.206491 -0.730409 -0.020818 0.013091 -0.020812 0.032216 0.003044 0.001718 -0.006997 0.011337 0.005044 -0.011279 0.005581 0.005698 1.824774 1.895473 -0.285636 0.219011 1.733329 -0.301633 1.845519 -0.000220 46 H 8.818426 8.014242 3.538928 0.105743 1.115862 0.84100092E+01 0.83427163E+02 1.770146 1.683144 -0.897543 2.440409 0.997929 3.572803 9.986215 0.488785 1.263215 -0.712717 0.019231 0.008987 0.022357 0.030829 0.004188 0.001054 -0.003824 0.009845 0.022997 -0.011128 0.002613 0.008515 1.818864 2.122410 0.433590 0.339617 1.643429 0.275788 1.690752 -0.000161 47 H 4.195817 2.023953 5.151392 0.121525 1.227342 0.98013853E+01 0.99715062E+02 1.822861 1.775783 -0.744355 2.527239 0.999665 3.299156 8.949240 0.499010 1.206489 -0.730409 -0.021744 0.011484 0.020811 0.032215 -0.003388 -0.006917 -0.002010 -0.010942 0.005045 -0.011279 0.005582 0.005697 1.824822 2.021288 -0.213039 -0.370742 1.607609 0.038854 1.845569 -0.000220 48 H 4.827176 1.101194 4.045572 0.105740 1.115881 0.84101911E+01 0.83429518E+02 1.770175 1.683169 -0.897553 2.440402 0.997929 3.572844 9.986401 0.488778 1.263225 -0.712715 0.001835 -0.021147 -0.022357 0.030828 -0.002170 -0.003839 -0.000999 -0.012176 0.022998 -0.011128 0.002613 0.008515 1.818895 1.387693 0.009388 0.069033 2.378211 0.432024 1.690782 -0.000161 49 H 10.866297 2.621707 5.151392 0.121530 1.227363 0.98016293E+01 0.99718508E+02 1.822912 1.775830 -0.744339 2.527251 0.999665 3.299172 8.949427 0.498991 1.206524 -0.730401 0.000924 -0.024573 0.020811 0.032215 0.006435 0.005193 -0.004985 -0.000397 0.005052 -0.011278 0.005586 0.005692 1.824874 1.526569 -0.072611 0.151729 2.102432 -0.340514 1.845621 -0.000219 50 H 11.349750 3.629860 4.045572 0.105739 1.115895 0.84103427E+01 0.83431570E+02 1.770206 1.683197 -0.897553 2.440401 0.997929 3.572881 9.986605 0.488767 1.263244 -0.712710 0.017396 0.012161 -0.022357 0.030828 0.006358 0.002784 -0.002825 0.002331 0.022999 -0.011128 0.002613 0.008515 1.818927 2.138750 0.424224 -0.408670 1.627221 -0.156232 1.690811 -0.000161 51 H 7.013386 8.099636 5.151392 0.121530 1.227337 0.98013598E+01 0.99714974E+02 1.822876 1.775798 -0.744327 2.527258 0.999665 3.299144 8.949284 0.499000 1.206513 -0.730403 0.020817 0.013091 0.020811 0.032215 -0.003046 0.001717 0.006995 0.011336 0.005041 -0.011278 0.005581 0.005697 1.824838 1.895541 0.285653 0.219020 1.733390 0.301650 1.845582 -0.000220 52 H 5.898574 8.014242 4.045572 0.105742 1.115853 0.84099052E+01 0.83425668E+02 1.770117 1.683119 -0.897536 2.440413 0.997929 3.572773 9.986023 0.488796 1.263193 -0.712722 -0.019231 0.008987 -0.022357 0.030829 -0.004188 0.001054 0.003824 0.009844 0.022997 -0.011127 0.002612 0.008515 1.818833 2.122371 -0.433576 0.339611 1.643401 -0.275782 1.690729 -0.000161 53 H 3.162683 10.721343 5.151392 0.121525 1.227343 0.98013980E+01 0.99715222E+02 1.822862 1.775784 -0.744356 2.527239 0.999665 3.299158 8.949246 0.499010 1.206489 -0.730409 0.021744 -0.011484 0.020811 0.032215 -0.003388 0.006917 0.002010 -0.010942 0.005045 -0.011279 0.005582 0.005697 1.824823 2.021289 -0.213040 0.370743 1.607610 -0.038854 1.845570 -0.000220 54 H 2.531324 11.644102 4.045572 0.105740 1.115881 0.84101867E+01 0.83429464E+02 1.770175 1.683169 -0.897553 2.440402 0.997929 3.572843 9.986398 0.488778 1.263226 -0.712715 -0.001835 0.021147 -0.022357 0.030828 -0.002170 0.003839 0.000999 -0.012176 0.022998 -0.011128 0.002613 0.008515 1.818895 1.387693 0.009388 -0.069033 2.378211 -0.432024 1.690781 -0.000161 55 H -3.507797 10.123589 5.151392 0.121530 1.227364 0.98016469E+01 0.99718731E+02 1.822913 1.775832 -0.744340 2.527251 0.999665 3.299175 8.949437 0.498991 1.206523 -0.730401 -0.000924 0.024573 0.020811 0.032215 0.006435 -0.005193 0.004985 -0.000397 0.005052 -0.011278 0.005586 0.005692 1.824875 1.526570 -0.072611 -0.151729 2.102434 0.340514 1.845622 -0.000219 56 H -3.991250 9.115436 4.045572 0.105739 1.115895 0.84103415E+01 0.83431563E+02 1.770206 1.683197 -0.897552 2.440401 0.997929 3.572881 9.986608 0.488767 1.263245 -0.712710 -0.017396 -0.012161 -0.022357 0.030828 0.006358 -0.002784 0.002825 0.002331 0.022999 -0.011128 0.002613 0.008515 1.818928 2.138750 0.424225 0.408670 1.627222 0.156232 1.690811 -0.000161 57 H 0.345114 4.645660 5.151392 0.121530 1.227336 0.98013519E+01 0.99714866E+02 1.822875 1.775796 -0.744326 2.527259 0.999665 3.299143 8.949278 0.499000 1.206512 -0.730404 -0.020817 -0.013091 0.020811 0.032215 -0.003046 -0.001717 -0.006995 0.011336 0.005040 -0.011278 0.005582 0.005697 1.824836 1.895540 0.285652 -0.219020 1.733389 -0.301649 1.845580 -0.000220 58 H 1.459926 4.731054 4.045572 0.105742 1.115854 0.84099105E+01 0.83425728E+02 1.770117 1.683119 -0.897536 2.440413 0.997929 3.572774 9.986024 0.488797 1.263192 -0.712722 0.019231 -0.008987 -0.022357 0.030829 -0.004188 -0.001054 -0.003824 0.009844 0.022997 -0.011127 0.002612 0.008515 1.818833 2.122371 -0.433576 -0.339611 1.643401 0.275782 1.690729 -0.000161 59 C -2.836702 8.216892 5.476009 0.668332 21.043382 0.22795061E+03 0.46173402E+04 7.107183 5.420938 0.015451 2.084403 0.999494 21.143924 58.760452 0.625483 0.483436 -1.012564 0.012518 -0.034308 0.038925 0.053375 0.031272 0.047092 0.088915 -0.071377 0.089928 -0.075244 -0.056202 0.131445 8.307186 8.952550 1.121267 -2.648572 7.660366 -3.664410 8.308641 0.000246 60 C 10.596976 3.373680 10.568242 -0.155072 25.488565 0.36319849E+03 0.81874084E+04 7.507588 6.259069 0.082598 2.031050 0.998728 28.122626 79.929758 0.671733 0.404489 -1.068821 -0.070952 -0.031855 0.058325 0.097215 0.045725 -0.026831 0.011668 0.026213 0.062795 -0.065697 0.018354 0.047344 8.473107 7.565665 1.746275 -1.223891 9.183939 -2.732941 8.669717 0.007719 61 C 1.175888 11.093506 5.476009 0.668330 21.043677 0.22795505E+03 0.46174656E+04 7.107329 5.421050 0.015438 2.084400 0.999494 21.144197 58.761985 0.625465 0.483447 -1.012556 -0.035976 0.006319 0.038917 0.053374 -0.046541 0.053455 -0.085233 -0.018462 0.089933 -0.075242 -0.056195 0.131437 8.307354 7.012478 -0.001140 -1.849251 9.600758 4.126021 8.308825 0.000246 62 C 4.981705 1.881206 10.568242 -0.155065 25.488418 0.36319538E+03 0.81873248E+04 7.507597 6.259077 0.082552 2.031037 0.998727 28.122465 79.929359 0.671727 0.404493 -1.068818 0.007894 0.077371 0.058329 0.097215 -0.011508 0.023530 0.017413 -0.092289 0.062781 -0.065694 0.018345 0.047349 8.473116 7.267038 -1.573873 -1.754863 9.482580 2.426402 8.669730 0.007719 63 C 1.660813 6.180194 5.476009 0.668317 21.043860 0.22795726E+03 0.46175223E+04 7.107367 5.421071 0.015574 2.084442 0.999494 21.144326 58.762451 0.625464 0.483446 -1.012556 0.023459 0.027992 0.038922 0.053374 0.015270 -0.100539 -0.003673 0.089836 0.089918 -0.075238 -0.056192 0.131430 8.307411 8.954757 -1.120225 4.497926 7.658584 -0.461568 8.308892 0.000246 64 C 6.496820 7.490410 10.568242 -0.155059 25.488546 0.36319869E+03 0.81874144E+04 7.507614 6.259102 0.082614 2.031059 0.998728 28.122552 79.929564 0.671727 0.404493 -1.068819 0.063063 -0.045518 0.058331 0.097218 -0.034217 0.003322 -0.029082 0.066078 0.062774 -0.065696 0.018337 0.047359 8.473128 10.291702 -0.172419 2.978778 6.457948 0.306518 8.669735 0.007719 65 C 10.195202 4.528404 5.476009 0.668332 21.043382 0.22795061E+03 0.46173402E+04 7.107183 5.420938 0.015450 2.084403 0.999494 21.143924 58.760453 0.625483 0.483436 -1.012564 -0.012518 0.034308 0.038925 0.053375 0.031272 -0.047092 -0.088915 -0.071377 0.089928 -0.075244 -0.056202 0.131445 8.307186 8.952551 1.121267 2.648572 7.660366 3.664410 8.308641 0.000246 66 C -3.238476 9.371616 10.568242 -0.155072 25.488568 0.36319858E+03 0.81874109E+04 7.507588 6.259070 0.082598 2.031050 0.998728 28.122630 79.929770 0.671733 0.404489 -1.068821 0.070952 0.031855 0.058325 0.097215 0.045725 0.026831 -0.011668 0.026213 0.062795 -0.065697 0.018354 0.047344 8.473107 7.565664 1.746275 1.223891 9.183940 2.732941 8.669717 0.007719 67 C 6.182612 1.651790 5.476009 0.668330 21.043676 0.22795504E+03 0.46174654E+04 7.107329 5.421050 0.015438 2.084400 0.999494 21.144197 58.761987 0.625465 0.483447 -1.012556 0.035976 -0.006319 0.038917 0.053373 -0.046541 -0.053455 0.085233 -0.018462 0.089933 -0.075242 -0.056195 0.131437 8.307354 7.012478 -0.001140 1.849251 9.600758 -4.126021 8.308826 0.000246 68 C 2.376795 10.864090 10.568242 -0.155065 25.488428 0.36319555E+03 0.81873297E+04 7.507600 6.259079 0.082552 2.031036 0.998727 28.122473 79.929396 0.671727 0.404494 -1.068818 -0.007894 -0.077371 0.058329 0.097215 -0.011508 -0.023529 -0.017413 -0.092289 0.062781 -0.065694 0.018344 0.047349 8.473119 7.267041 -1.573874 1.754865 9.482584 -2.426404 8.669734 0.007719 69 C 5.697687 6.565102 5.476009 0.668317 21.043864 0.22795730E+03 0.46175234E+04 7.107368 5.421072 0.015573 2.084442 0.999494 21.144329 58.762460 0.625464 0.483446 -1.012556 -0.023459 -0.027992 0.038922 0.053374 0.015270 0.100539 0.003673 0.089836 0.089918 -0.075238 -0.056192 0.131430 8.307411 8.954757 -1.120225 -4.497927 7.658584 0.461568 8.308892 0.000246 70 C 0.861680 5.254886 10.568242 -0.155059 25.488554 0.36319884E+03 0.81874187E+04 7.507616 6.259103 0.082614 2.031059 0.998728 28.122557 79.929585 0.671727 0.404493 -1.068819 -0.063063 0.045518 0.058331 0.097218 -0.034217 -0.003322 0.029082 0.066078 0.062774 -0.065696 0.018337 0.047359 8.473131 10.291705 -0.172419 -2.978780 6.457950 -0.306518 8.669738 0.007719 71 C 4.521798 4.528404 2.108491 0.668329 21.043803 0.22795572E+03 0.46174850E+04 7.107365 5.421061 0.015417 2.084391 0.999494 21.144273 58.762331 0.625463 0.483447 -1.012555 0.012517 0.034310 -0.038924 0.053376 -0.031268 -0.047090 0.088908 -0.071370 0.089924 -0.075240 -0.056195 0.131435 8.307416 8.952767 -1.121340 2.648677 7.660590 -3.664541 8.308891 0.000245 72 C 3.238476 9.371616 12.185258 -0.155072 25.488726 0.36320134E+03 0.81874839E+04 7.507602 6.259082 0.082589 2.031047 0.998727 28.122754 79.930025 0.671735 0.404488 -1.068823 -0.070949 0.031855 -0.058326 0.097213 -0.045720 0.026838 0.011666 0.026220 0.062775 -0.065692 0.018343 0.047349 8.473123 7.565644 -1.746270 1.223909 9.183980 -2.732967 8.669745 0.007719 73 C 8.534388 1.651790 2.108491 0.668332 21.043190 0.22794857E+03 0.46172928E+04 7.107156 5.420924 0.015485 2.084417 0.999494 21.143916 58.760571 0.625482 0.483438 -1.012562 -0.035974 -0.006318 -0.038919 0.053374 0.046545 -0.053458 -0.085240 -0.018468 0.089941 -0.075246 -0.056201 0.131447 8.307150 7.012340 0.001132 1.849205 9.600498 4.125903 8.308612 0.000246 74 C -2.376796 10.864090 12.185258 -0.155065 25.488433 0.36319536E+03 0.81873205E+04 7.507562 6.259042 0.082567 2.031041 0.998727 28.122512 79.929352 0.671735 0.404489 -1.068822 0.007895 -0.077373 -0.058328 0.097216 0.011511 -0.023527 0.017406 -0.092298 0.062795 -0.065698 0.018353 0.047345 8.473081 7.267026 1.573867 1.754841 9.482528 2.426382 8.669690 0.007719 75 C 9.019313 6.565102 2.108491 0.668317 21.043932 0.22795864E+03 0.46175515E+04 7.107361 5.421076 0.015560 2.084436 0.999494 21.144278 58.762082 0.625467 0.483444 -1.012558 0.023459 -0.027992 -0.038922 0.053374 -0.015272 0.100539 -0.003675 0.089837 0.089915 -0.075238 -0.056193 0.131431 8.307389 8.954717 1.120240 -4.497890 7.658594 -0.461562 8.308858 0.000246 76 C -0.861680 5.254886 12.185258 -0.155059 25.488388 0.36319631E+03 0.81873558E+04 7.507639 6.259128 0.082610 2.031058 0.998728 28.122397 79.929368 0.671717 0.404499 -1.068814 0.063064 0.045518 -0.058330 0.097219 0.034215 -0.003322 -0.029083 0.066081 0.062779 -0.065697 0.018339 0.047358 8.473151 10.291736 0.172462 -2.978779 6.457966 0.306527 8.669751 0.007719 77 C 2.836702 8.216892 2.108491 0.668329 21.043805 0.22795574E+03 0.46174855E+04 7.107365 5.421060 0.015417 2.084391 0.999494 21.144274 58.762331 0.625463 0.483447 -1.012555 -0.012517 -0.034310 -0.038924 0.053375 -0.031268 0.047090 -0.088908 -0.071370 0.089924 -0.075240 -0.056195 0.131435 8.307416 8.952767 -1.121340 -2.648677 7.660589 3.664540 8.308891 0.000245 78 C 4.120024 3.373680 12.185258 -0.155072 25.488729 0.36320140E+03 0.81874858E+04 7.507602 6.259083 0.082589 2.031047 0.998727 28.122755 79.930031 0.671735 0.404488 -1.068823 0.070949 -0.031855 -0.058326 0.097213 -0.045720 -0.026838 -0.011666 0.026220 0.062775 -0.065692 0.018343 0.047349 8.473124 7.565645 -1.746270 -1.223909 9.183981 2.732967 8.669745 0.007719 79 C -1.175888 11.093506 2.108491 0.668332 21.043191 0.22794865E+03 0.46172949E+04 7.107157 5.420925 0.015485 2.084417 0.999494 21.143917 58.760579 0.625481 0.483438 -1.012562 0.035974 0.006318 -0.038919 0.053374 0.046545 0.053458 0.085240 -0.018468 0.089941 -0.075246 -0.056201 0.131447 8.307150 7.012340 0.001131 -1.849204 9.600501 -4.125903 8.308611 0.000245 80 C 9.735295 1.881206 12.185258 -0.155065 25.488461 0.36319568E+03 0.81873294E+04 7.507568 6.259045 0.082567 2.031041 0.998727 28.122519 79.929383 0.671735 0.404489 -1.068821 -0.007895 0.077373 -0.058328 0.097216 0.011511 0.023527 -0.017406 -0.092298 0.062796 -0.065698 0.018353 0.047345 8.473090 7.267034 1.573870 -1.754851 9.482536 -2.426388 8.669700 0.007719 81 C -1.660813 6.180194 2.108491 0.668317 21.043929 0.22795860E+03 0.46175506E+04 7.107361 5.421076 0.015560 2.084436 0.999494 21.144276 58.762076 0.625467 0.483444 -1.012558 -0.023459 0.027992 -0.038922 0.053374 -0.015272 -0.100539 0.003675 0.089837 0.089915 -0.075238 -0.056193 0.131431 8.307389 8.954716 1.120241 4.497890 7.658593 0.461563 8.308858 0.000246 82 C 8.220180 7.490410 12.185258 -0.155059 25.488395 0.36319645E+03 0.81873595E+04 7.507640 6.259129 0.082611 2.031058 0.998728 28.122399 79.929369 0.671717 0.404499 -1.068814 -0.063064 -0.045518 -0.058330 0.097219 0.034215 0.003322 0.029083 0.066081 0.062779 -0.065697 0.018339 0.047358 8.473152 10.291738 0.172463 2.978781 6.457966 -0.306528 8.669753 0.007719 83 C 10.195202 4.528404 9.692991 0.668332 21.043389 0.22795071E+03 0.46173425E+04 7.107184 5.420939 0.015451 2.084403 0.999494 21.143928 58.760463 0.625483 0.483436 -1.012564 -0.012518 0.034308 -0.038925 0.053375 0.031272 0.047092 0.088915 -0.071377 0.089928 -0.075244 -0.056202 0.131445 8.307187 8.952552 1.121267 -2.648572 7.660368 -3.664410 8.308641 0.000246 84 C -3.238476 9.371616 4.600758 -0.155072 25.488587 0.36319890E+03 0.81874202E+04 7.507593 6.259074 0.082597 2.031049 0.998728 28.122640 79.929812 0.671733 0.404489 -1.068821 0.070952 0.031855 -0.058325 0.097215 0.045725 -0.026831 0.011668 0.026213 0.062795 -0.065697 0.018354 0.047344 8.473114 7.565670 1.746278 -1.223893 9.183946 -2.732947 8.669724 0.007719 85 C 6.182612 1.651790 9.692991 0.668330 21.043683 0.22795514E+03 0.46174679E+04 7.107331 5.421051 0.015438 2.084400 0.999494 21.144201 58.761998 0.625465 0.483447 -1.012556 0.035976 -0.006319 -0.038917 0.053374 -0.046541 0.053455 -0.085233 -0.018462 0.089933 -0.075242 -0.056195 0.131437 8.307355 7.012480 -0.001140 -1.849251 9.600759 4.126021 8.308826 0.000246 86 C 2.376795 10.864090 4.600758 -0.155065 25.488442 0.36319580E+03 0.81873366E+04 7.507603 6.259082 0.082552 2.031036 0.998727 28.122478 79.929410 0.671727 0.404494 -1.068818 -0.007894 -0.077371 -0.058329 0.097215 -0.011508 0.023529 0.017413 -0.092289 0.062781 -0.065693 0.018344 0.047349 8.473124 7.267043 -1.573875 -1.754868 9.482590 2.426408 8.669738 0.007719 87 C 5.697687 6.565102 9.692991 0.668317 21.043866 0.22795735E+03 0.46175246E+04 7.107368 5.421072 0.015574 2.084442 0.999494 21.144330 58.762460 0.625464 0.483446 -1.012556 -0.023459 -0.027992 -0.038922 0.053375 0.015270 -0.100539 -0.003673 0.089836 0.089918 -0.075238 -0.056192 0.131430 8.307411 8.954757 -1.120225 4.497926 7.658585 -0.461568 8.308891 0.000246 88 C 0.861680 5.254886 4.600758 -0.155059 25.488566 0.36319905E+03 0.81874244E+04 7.507619 6.259105 0.082614 2.031059 0.998728 28.122561 79.929595 0.671726 0.404493 -1.068819 -0.063063 0.045518 -0.058331 0.097218 -0.034217 0.003322 -0.029082 0.066078 0.062774 -0.065696 0.018337 0.047359 8.473134 10.291710 -0.172420 2.978784 6.457951 0.306519 8.669742 0.007719 89 C -2.836702 8.216892 9.692991 0.668331 21.043388 0.22795070E+03 0.46173424E+04 7.107184 5.420939 0.015451 2.084403 0.999494 21.143928 58.760465 0.625483 0.483436 -1.012564 0.012518 -0.034308 -0.038925 0.053375 0.031272 -0.047092 -0.088915 -0.071377 0.089928 -0.075244 -0.056202 0.131445 8.307187 8.952552 1.121267 2.648572 7.660368 3.664410 8.308641 0.000246 90 C 10.596976 3.373680 4.600758 -0.155073 25.488595 0.36319902E+03 0.81874232E+04 7.507595 6.259075 0.082597 2.031049 0.998728 28.122643 79.929819 0.671733 0.404489 -1.068821 -0.070952 -0.031855 -0.058325 0.097215 0.045725 0.026831 -0.011668 0.026213 0.062795 -0.065697 0.018354 0.047344 8.473116 7.565672 1.746279 1.223894 9.183948 2.732948 8.669726 0.007719 91 C 1.175888 11.093506 9.692991 0.668330 21.043686 0.22795517E+03 0.46174687E+04 7.107331 5.421051 0.015438 2.084400 0.999494 21.144203 58.762004 0.625465 0.483447 -1.012556 -0.035976 0.006319 -0.038917 0.053374 -0.046541 -0.053455 0.085233 -0.018462 0.089933 -0.075242 -0.056195 0.131437 8.307355 7.012480 -0.001140 1.849251 9.600759 -4.126022 8.308826 0.000246 92 C 4.981705 1.881206 4.600758 -0.155066 25.488453 0.36319599E+03 0.81873422E+04 7.507605 6.259084 0.082551 2.031036 0.998727 28.122486 79.929441 0.671727 0.404494 -1.068818 0.007894 0.077371 -0.058329 0.097215 -0.011508 -0.023529 -0.017413 -0.092289 0.062781 -0.065694 0.018344 0.047349 8.473127 7.267045 -1.573876 1.754869 9.482594 -2.426410 8.669742 0.007719 93 C 1.660813 6.180194 9.692991 0.668317 21.043867 0.22795736E+03 0.46175249E+04 7.107368 5.421072 0.015574 2.084442 0.999494 21.144331 58.762465 0.625464 0.483446 -1.012556 0.023459 0.027992 -0.038922 0.053375 0.015270 0.100539 0.003673 0.089836 0.089918 -0.075238 -0.056192 0.131430 8.307412 8.954758 -1.120225 -4.497927 7.658585 0.461568 8.308892 0.000246 94 C 6.496820 7.490410 4.600758 -0.155059 25.488571 0.36319914E+03 0.81874271E+04 7.507620 6.259106 0.082613 2.031059 0.998728 28.122566 79.929617 0.671726 0.404493 -1.068819 0.063063 -0.045518 -0.058331 0.097218 -0.034217 -0.003322 0.029082 0.066078 0.062774 -0.065696 0.018337 0.047359 8.473136 10.291712 -0.172419 -2.978785 6.457952 -0.306519 8.669743 0.007719 95 C 2.836702 8.216892 13.060509 0.668329 21.043812 0.22795583E+03 0.46174879E+04 7.107367 5.421062 0.015417 2.084391 0.999494 21.144278 58.762346 0.625463 0.483447 -1.012555 -0.012517 -0.034310 0.038924 0.053376 -0.031268 -0.047090 0.088908 -0.071370 0.089924 -0.075240 -0.056195 0.131435 8.307418 8.952769 -1.121340 2.648677 7.660592 -3.664541 8.308892 0.000245 96 C 4.120024 3.373680 2.983742 -0.155073 25.488748 0.36320171E+03 0.81874944E+04 7.507607 6.259086 0.082588 2.031047 0.998727 28.122765 79.930068 0.671735 0.404488 -1.068823 0.070949 -0.031855 0.058326 0.097213 -0.045720 0.026838 0.011666 0.026219 0.062775 -0.065692 0.018343 0.047349 8.473130 7.565650 -1.746273 1.223911 9.183987 -2.732972 8.669752 0.007719 97 C -1.175888 11.093506 13.060509 0.668332 21.043197 0.22794874E+03 0.46172970E+04 7.107158 5.420926 0.015485 2.084417 0.999494 21.143920 58.760585 0.625482 0.483438 -1.012562 0.035974 0.006318 0.038919 0.053374 0.046545 -0.053458 -0.085240 -0.018468 0.089941 -0.075246 -0.056201 0.131447 8.307151 7.012341 0.001130 1.849203 9.600501 4.125903 8.308611 0.000246 98 C 9.735295 1.881206 2.983742 -0.155066 25.488475 0.36319590E+03 0.81873355E+04 7.507571 6.259047 0.082565 2.031041 0.998727 28.122527 79.929409 0.671735 0.404489 -1.068821 -0.007895 0.077373 0.058328 0.097216 0.011511 -0.023527 0.017405 -0.092298 0.062796 -0.065698 0.018353 0.047345 8.473094 7.267037 1.573871 1.754853 9.482541 2.426392 8.669704 0.007719 99 C -1.660813 6.180194 13.060509 0.668317 21.043936 0.22795870E+03 0.46175530E+04 7.107362 5.421077 0.015560 2.084436 0.999494 21.144280 58.762086 0.625467 0.483444 -1.012558 -0.023459 0.027992 0.038922 0.053374 -0.015272 0.100539 -0.003675 0.089837 0.089915 -0.075238 -0.056193 0.131431 8.307390 8.954717 1.120240 -4.497890 7.658594 -0.461563 8.308858 0.000246 100 C 8.220180 7.490410 2.983742 -0.155060 25.488407 0.36319662E+03 0.81873647E+04 7.507643 6.259132 0.082609 2.031057 0.998728 28.122409 79.929418 0.671717 0.404499 -1.068814 -0.063064 -0.045518 0.058330 0.097219 0.034215 -0.003322 -0.029083 0.066081 0.062779 -0.065697 0.018339 0.047358 8.473157 10.291745 0.172463 -2.978784 6.457970 0.306528 8.669758 0.007719 101 C 4.521798 4.528404 13.060509 0.668329 21.043811 0.22795583E+03 0.46174878E+04 7.107366 5.421062 0.015417 2.084391 0.999494 21.144278 58.762346 0.625463 0.483447 -1.012555 0.012517 0.034310 0.038924 0.053376 -0.031268 0.047090 -0.088908 -0.071370 0.089924 -0.075240 -0.056196 0.131435 8.307418 8.952769 -1.121340 -2.648677 7.660591 3.664541 8.308892 0.000245 102 C 3.238476 9.371616 2.983742 -0.155073 25.488757 0.36320189E+03 0.81874995E+04 7.507610 6.259088 0.082588 2.031046 0.998727 28.122771 79.930091 0.671734 0.404488 -1.068823 -0.070949 0.031855 0.058326 0.097213 -0.045720 -0.026838 -0.011666 0.026219 0.062775 -0.065692 0.018343 0.047349 8.473133 7.565653 -1.746274 -1.223912 9.183990 2.732974 8.669755 0.007719 103 C 8.534388 1.651790 13.060509 0.668332 21.043197 0.22794866E+03 0.46172951E+04 7.107157 5.420924 0.015485 2.084417 0.999494 21.143920 58.760583 0.625482 0.483438 -1.012562 -0.035974 -0.006318 0.038919 0.053374 0.046545 0.053458 0.085240 -0.018468 0.089941 -0.075246 -0.056201 0.131447 8.307151 7.012341 0.001132 -1.849206 9.600499 -4.125903 8.308613 0.000245 104 C -2.376796 10.864090 2.983742 -0.155066 25.488462 0.36319585E+03 0.81873344E+04 7.507569 6.259047 0.082565 2.031041 0.998727 28.122531 79.929432 0.671734 0.404489 -1.068821 0.007895 -0.077373 0.058328 0.097216 0.011511 0.023527 -0.017406 -0.092298 0.062795 -0.065698 0.018353 0.047345 8.473091 7.267032 1.573870 -1.754846 9.482540 -2.426388 8.669700 0.007719 105 C 9.019313 6.565102 13.060509 0.668317 21.043936 0.22795869E+03 0.46175529E+04 7.107362 5.421077 0.015560 2.084436 0.999494 21.144280 58.762089 0.625467 0.483444 -1.012558 0.023459 -0.027992 0.038922 0.053374 -0.015272 -0.100539 0.003675 0.089837 0.089915 -0.075238 -0.056193 0.131431 8.307390 8.954717 1.120241 4.497890 7.658595 0.461563 8.308859 0.000246 106 C -0.861680 5.254886 2.983742 -0.155060 25.488412 0.36319673E+03 0.81873676E+04 7.507645 6.259133 0.082609 2.031057 0.998728 28.122411 79.929421 0.671717 0.404499 -1.068814 0.063064 0.045518 0.058330 0.097219 0.034215 0.003322 0.029083 0.066081 0.062780 -0.065697 0.018339 0.047358 8.473159 10.291747 0.172463 2.978786 6.457970 -0.306528 8.669759 0.007719 107 O -1.654485 7.813376 5.408962 -0.628490 36.164435 0.60154883E+03 0.14868618E+05 8.622741 7.618142 0.317743 2.131598 0.997815 28.785136 76.652562 0.684933 0.361792 -1.137108 -0.021979 -0.007016 0.059052 0.063399 -0.002234 0.033040 0.091558 0.060420 -0.093036 -0.118905 0.036879 0.082027 9.156204 13.612568 -0.777279 -2.315810 6.643266 -0.494884 7.212779 0.000824 108 O -3.734439 7.770807 6.219290 -0.566427 38.244734 0.50867925E+03 0.12057983E+05 9.026605 6.935784 0.418954 2.172025 0.998936 27.685997 72.219915 0.728613 0.354632 -1.142705 0.037446 -0.000813 -0.010006 0.038769 0.048993 -0.017357 0.020726 -0.041555 0.107184 -0.077062 0.030394 0.046668 10.971655 10.059297 4.002123 -4.853040 9.445442 -5.045540 13.410226 0.054301 109 O 0.235325 10.271434 5.408962 -0.628511 36.165749 0.60158189E+03 0.14869652E+05 8.622970 7.618373 0.318250 2.131751 0.997820 28.785758 76.654992 0.684919 0.361794 -1.137105 0.004901 0.022576 0.059052 0.063410 0.027265 0.062747 -0.074418 -0.026283 -0.092973 -0.118891 0.036856 0.082035 9.156414 9.058979 3.406437 0.729245 11.197367 2.252928 7.212897 0.000825 110 O 1.238436 12.094011 6.219290 -0.566428 38.242856 0.50865223E+03 0.12057157E+05 9.026218 6.935519 0.418970 2.172027 0.998936 27.685745 72.218211 0.728642 0.354624 -1.142714 -0.019432 -0.032023 -0.010007 0.038771 -0.042485 0.026632 0.004672 -0.064064 0.107177 -0.077055 0.030389 0.046666 10.971144 6.132709 -1.735151 -1.942910 13.371186 6.725250 13.409537 0.054308 111 O 1.419160 7.405782 5.408962 -0.628470 36.164770 0.60156077E+03 0.14869021E+05 8.622896 7.618302 0.317785 2.131620 0.997817 28.785046 76.653187 0.684912 0.361800 -1.137099 0.017066 -0.015520 0.059046 0.063392 -0.025049 -0.095786 -0.017154 -0.034052 -0.093029 -0.118872 0.036859 0.082013 9.156352 7.712672 -2.629180 1.586568 12.543435 -1.758103 7.212949 0.000825 112 O 2.496003 5.625774 6.219290 -0.566421 38.243886 0.50866529E+03 0.12057562E+05 9.026449 6.935661 0.418961 2.172030 0.998936 27.685786 72.218949 0.728625 0.354629 -1.142708 -0.018018 0.032834 -0.010008 0.038767 -0.006498 -0.009270 -0.025393 0.105618 0.107180 -0.077052 0.030387 0.046665 10.971466 13.064638 -2.266846 6.795954 6.439785 -1.680075 13.409976 0.054304 113 O 9.012985 4.931920 5.408962 -0.628490 36.164441 0.60154897E+03 0.14868622E+05 8.622742 7.618142 0.317743 2.131598 0.997815 28.785139 76.652573 0.684933 0.361792 -1.137108 0.021979 0.007016 0.059052 0.063399 -0.002234 -0.033040 -0.091558 0.060420 -0.093036 -0.118906 0.036879 0.082027 9.156205 13.612569 -0.777279 2.315811 6.643267 0.494884 7.212780 0.000824 114 O 11.092939 4.974489 6.219290 -0.566427 38.244724 0.50867909E+03 0.12057978E+05 9.026604 6.935783 0.418954 2.172025 0.998936 27.685994 72.219903 0.728613 0.354632 -1.142705 -0.037446 0.000813 -0.010006 0.038769 0.048993 0.017357 -0.020726 -0.041554 0.107184 -0.077062 0.030394 0.046668 10.971653 10.059295 4.002122 4.853040 9.445440 5.045539 13.410224 0.054301 115 O 7.123175 2.473862 5.408962 -0.628511 36.165745 0.60158181E+03 0.14869649E+05 8.622970 7.618373 0.318250 2.131751 0.997820 28.785756 76.654986 0.684919 0.361794 -1.137105 -0.004901 -0.022576 0.059052 0.063410 0.027265 -0.062747 0.074418 -0.026283 -0.092973 -0.118891 0.036856 0.082035 9.156414 9.058978 3.406437 -0.729245 11.197367 -2.252927 7.212896 0.000825 116 O 6.120064 0.651285 6.219290 -0.566428 38.242867 0.50865240E+03 0.12057162E+05 9.026220 6.935520 0.418969 2.172027 0.998936 27.685748 72.218224 0.728641 0.354624 -1.142714 0.019432 0.032023 -0.010007 0.038771 -0.042485 -0.026632 -0.004672 -0.064064 0.107178 -0.077055 0.030389 0.046666 10.971147 6.132711 -1.735151 1.942911 13.371189 -6.725252 13.409541 0.054308 117 O 5.939340 5.339514 5.408962 -0.628470 36.164772 0.60156080E+03 0.14869022E+05 8.622896 7.618302 0.317785 2.131620 0.997817 28.785047 76.653190 0.684912 0.361800 -1.137099 -0.017066 0.015520 0.059046 0.063392 -0.025049 0.095786 0.017154 -0.034052 -0.093029 -0.118872 0.036859 0.082013 9.156353 7.712672 -2.629180 -1.586569 12.543436 1.758103 7.212949 0.000825 118 O 4.862497 7.119522 6.219290 -0.566421 38.243899 0.50866548E+03 0.12057567E+05 9.026451 6.935662 0.418960 2.172030 0.998936 27.685789 72.218963 0.728625 0.354630 -1.142708 0.018018 -0.032834 -0.010008 0.038767 -0.006498 0.009270 0.025393 0.105618 0.107180 -0.077052 0.030387 0.046665 10.971470 13.064642 -2.266847 -6.795957 6.439787 1.680076 13.409980 0.054304 119 O 5.704015 4.931920 2.175538 -0.628490 36.165069 0.60156281E+03 0.14869068E+05 8.622887 7.618267 0.317762 2.131606 0.997815 28.785265 76.653479 0.684921 0.361795 -1.137104 -0.021979 0.007019 -0.059053 0.063400 0.002234 -0.033042 0.091549 0.060425 -0.093027 -0.118897 0.036876 0.082021 9.156358 13.612776 0.777268 2.315876 6.643378 -0.494893 7.212922 0.000824 120 O 3.624061 4.974489 1.365210 -0.566427 38.244886 0.50868051E+03 0.12058021E+05 9.026626 6.935783 0.418928 2.172015 0.998936 27.686069 72.220149 0.728615 0.354631 -1.142705 0.037447 0.000813 0.010005 0.038769 -0.048984 0.017356 0.020728 -0.041558 0.107183 -0.077055 0.030385 0.046670 10.971700 10.059331 -4.002154 4.853077 9.445480 -5.045569 13.410291 0.054302 121 O 7.593825 2.473862 2.175538 -0.628510 36.166440 0.60159497E+03 0.14870064E+05 8.623118 7.618487 0.318220 2.131741 0.997820 28.785882 76.655685 0.684909 0.361797 -1.137102 0.004905 -0.022574 -0.059051 0.063409 -0.027263 -0.062764 -0.074422 -0.026289 -0.092975 -0.118906 0.036860 0.082046 9.156598 9.059117 -3.406529 -0.729285 11.197635 2.253051 7.213042 0.000824 122 O 8.596936 0.651285 1.365210 -0.566429 38.244966 0.50868318E+03 0.12058101E+05 9.026646 6.935814 0.418955 2.172024 0.998936 27.686071 72.220220 0.728611 0.354633 -1.142704 -0.019433 0.032023 0.010009 0.038772 0.042488 -0.026628 0.004670 -0.064082 0.107186 -0.077062 0.030394 0.046668 10.971707 6.132994 1.735266 1.943059 13.371847 6.725661 13.410280 0.054301 123 O 8.777660 5.339514 2.175538 -0.628471 36.163559 0.60153592E+03 0.14868229E+05 8.622625 7.618081 0.317786 2.131620 0.997817 28.784825 76.651732 0.684932 0.361794 -1.137105 0.017068 0.015519 -0.059046 0.063392 0.025046 0.095781 -0.017147 -0.034055 -0.093037 -0.118867 0.036858 0.082009 9.156041 7.712398 2.629044 -1.586450 12.543048 -1.757963 7.212678 0.000825 124 O 9.854503 7.119522 1.365210 -0.566422 38.242022 0.50863908E+03 0.12056760E+05 9.026069 6.935414 0.418985 2.172035 0.998936 27.685509 72.217196 0.728650 0.354623 -1.142716 -0.018017 -0.032833 0.010006 0.038766 0.006498 0.009269 -0.025399 0.105618 0.107175 -0.077054 0.030389 0.046665 10.970949 13.064021 2.266748 -6.795546 6.439545 -1.679996 13.409282 0.054308 125 O 1.654485 7.813376 2.175538 -0.628490 36.165066 0.60156277E+03 0.14869066E+05 8.622886 7.618266 0.317762 2.131606 0.997815 28.785265 76.653476 0.684921 0.361795 -1.137104 0.021979 -0.007019 -0.059053 0.063400 0.002234 0.033042 -0.091549 0.060425 -0.093026 -0.118897 0.036876 0.082021 9.156358 13.612775 0.777268 -2.315876 6.643377 0.494893 7.212921 0.000824 126 O 3.734439 7.770807 1.365210 -0.566427 38.244878 0.50868037E+03 0.12058017E+05 9.026625 6.935782 0.418928 2.172016 0.998936 27.686066 72.220138 0.728615 0.354631 -1.142706 -0.037447 -0.000812 0.010005 0.038769 -0.048984 -0.017356 -0.020728 -0.041558 0.107183 -0.077055 0.030385 0.046670 10.971699 10.059329 -4.002153 -4.853077 9.445478 5.045568 13.410288 0.054302 127 O -0.235325 10.271434 2.175538 -0.628510 36.166443 0.60159504E+03 0.14870066E+05 8.623119 7.618487 0.318220 2.131741 0.997820 28.785884 76.655691 0.684909 0.361797 -1.137102 -0.004905 0.022574 -0.059051 0.063409 -0.027263 0.062764 0.074422 -0.026289 -0.092975 -0.118906 0.036860 0.082046 9.156598 9.059116 -3.406529 0.729286 11.197637 -2.253053 7.213042 0.000824 128 O -1.238436 12.094011 1.365210 -0.566429 38.244971 0.50868332E+03 0.12058105E+05 9.026648 6.935815 0.418955 2.172024 0.998936 27.686072 72.220229 0.728611 0.354633 -1.142704 0.019433 -0.032023 0.010009 0.038772 0.042488 0.026628 -0.004670 -0.064082 0.107186 -0.077062 0.030394 0.046668 10.971708 6.132995 1.735266 -1.943059 13.371849 -6.725661 13.410280 0.054301 129 O -1.419160 7.405782 2.175538 -0.628471 36.163563 0.60153600E+03 0.14868232E+05 8.622626 7.618082 0.317786 2.131620 0.997817 28.784826 76.651737 0.684932 0.361794 -1.137105 -0.017068 -0.015519 -0.059046 0.063392 0.025046 -0.095781 0.017147 -0.034055 -0.093038 -0.118867 0.036858 0.082009 9.156042 7.712398 2.629045 1.586450 12.543049 1.757963 7.212679 0.000825 130 O -2.496003 5.625774 1.365210 -0.566422 38.242011 0.50863890E+03 0.12056755E+05 9.026067 6.935413 0.418985 2.172035 0.998936 27.685505 72.217182 0.728650 0.354623 -1.142716 0.018017 0.032833 0.010006 0.038766 0.006497 -0.009269 0.025399 0.105618 0.107175 -0.077054 0.030389 0.046665 10.970947 13.064018 2.266748 6.795544 6.439544 1.679996 13.409279 0.054307 131 O 9.012985 4.931920 9.760038 -0.628490 36.164432 0.60154878E+03 0.14868616E+05 8.622741 7.618142 0.317742 2.131598 0.997815 28.785134 76.652559 0.684933 0.361792 -1.137108 0.021979 0.007016 -0.059052 0.063399 -0.002234 0.033040 0.091558 0.060420 -0.093036 -0.118905 0.036879 0.082027 9.156205 13.612568 -0.777279 -2.315811 6.643267 -0.494884 7.212779 0.000824 132 O 11.092939 4.974489 8.949710 -0.566427 38.244719 0.50867903E+03 0.12057976E+05 9.026602 6.935783 0.418955 2.172025 0.998936 27.685993 72.219898 0.728613 0.354632 -1.142705 -0.037446 0.000813 0.010006 0.038769 0.048993 -0.017357 0.020726 -0.041554 0.107184 -0.077062 0.030394 0.046668 10.971651 10.059294 4.002122 -4.853038 9.445439 -5.045538 13.410221 0.054301 133 O 7.123175 2.473862 9.760038 -0.628510 36.165741 0.60158172E+03 0.14869647E+05 8.622969 7.618372 0.318249 2.131751 0.997820 28.785754 76.654981 0.684919 0.361794 -1.137105 -0.004901 -0.022576 -0.059052 0.063410 0.027266 0.062747 -0.074418 -0.026283 -0.092973 -0.118892 0.036856 0.082035 9.156413 9.058978 3.406436 0.729245 11.197366 2.252927 7.212896 0.000825 134 O 6.120064 0.651285 8.949710 -0.566428 38.242853 0.50865220E+03 0.12057156E+05 9.026217 6.935518 0.418970 2.172027 0.998936 27.685745 72.218209 0.728642 0.354624 -1.142714 0.019432 0.032023 0.010007 0.038772 -0.042485 0.026632 0.004672 -0.064065 0.107177 -0.077055 0.030389 0.046666 10.971143 6.132709 -1.735150 -1.942910 13.371184 6.725248 13.409535 0.054308 135 O 5.939340 5.339514 9.760038 -0.628470 36.164763 0.60156060E+03 0.14869016E+05 8.622895 7.618301 0.317785 2.131620 0.997817 28.785043 76.653176 0.684912 0.361800 -1.137099 -0.017066 0.015520 -0.059046 0.063392 -0.025049 -0.095786 -0.017154 -0.034052 -0.093029 -0.118872 0.036859 0.082013 9.156351 7.712670 -2.629179 1.586568 12.543434 -1.758102 7.212948 0.000825 136 O 4.862497 7.119522 8.949710 -0.566420 38.243877 0.50866518E+03 0.12057558E+05 9.026447 6.935660 0.418962 2.172030 0.998936 27.685783 72.218938 0.728625 0.354629 -1.142708 0.018018 -0.032834 0.010008 0.038767 -0.006498 -0.009270 -0.025393 0.105618 0.107180 -0.077052 0.030387 0.046665 10.971464 13.064635 -2.266846 6.795952 6.439784 -1.680075 13.409973 0.054304 137 O -1.654485 7.813376 9.760038 -0.628490 36.164431 0.60154874E+03 0.14868615E+05 8.622741 7.618141 0.317742 2.131598 0.997815 28.785133 76.652556 0.684933 0.361792 -1.137108 -0.021979 -0.007016 -0.059052 0.063399 -0.002234 -0.033040 -0.091558 0.060420 -0.093036 -0.118905 0.036879 0.082027 9.156204 13.612568 -0.777279 2.315811 6.643266 0.494884 7.212779 0.000824 138 O -3.734439 7.770807 8.949710 -0.566427 38.244718 0.50867901E+03 0.12057976E+05 9.026602 6.935783 0.418955 2.172025 0.998936 27.685992 72.219895 0.728613 0.354632 -1.142705 0.037446 -0.000813 0.010006 0.038769 0.048993 0.017357 -0.020726 -0.041555 0.107184 -0.077062 0.030394 0.046668 10.971651 10.059294 4.002121 4.853038 9.445439 5.045538 13.410221 0.054301 139 O 0.235325 10.271434 9.760038 -0.628510 36.165743 0.60158174E+03 0.14869647E+05 8.622969 7.618372 0.318249 2.131751 0.997820 28.785755 76.654983 0.684919 0.361794 -1.137105 0.004901 0.022576 -0.059052 0.063410 0.027266 -0.062747 0.074418 -0.026283 -0.092973 -0.118891 0.036856 0.082035 9.156413 9.058978 3.406437 -0.729245 11.197366 -2.252927 7.212896 0.000825 140 O 1.238436 12.094011 8.949710 -0.566428 38.242854 0.50865220E+03 0.12057156E+05 9.026218 6.935519 0.418970 2.172027 0.998936 27.685744 72.218208 0.728642 0.354624 -1.142714 -0.019432 -0.032023 0.010007 0.038771 -0.042485 -0.026632 -0.004672 -0.064065 0.107178 -0.077055 0.030389 0.046666 10.971144 6.132709 -1.735151 1.942910 13.371185 -6.725249 13.409537 0.054308 141 O 1.419160 7.405782 9.760038 -0.628470 36.164770 0.60156074E+03 0.14869020E+05 8.622896 7.618302 0.317785 2.131620 0.997817 28.785046 76.653187 0.684912 0.361800 -1.137099 0.017066 -0.015520 -0.059046 0.063392 -0.025049 0.095786 0.017154 -0.034052 -0.093029 -0.118872 0.036859 0.082013 9.156352 7.712671 -2.629179 -1.586568 12.543436 1.758103 7.212949 0.000824 142 O 2.496003 5.625774 8.949710 -0.566420 38.243877 0.50866516E+03 0.12057558E+05 9.026447 6.935659 0.418961 2.172030 0.998936 27.685784 72.218939 0.728625 0.354629 -1.142708 -0.018018 0.032834 0.010008 0.038767 -0.006498 0.009270 0.025393 0.105618 0.107180 -0.077052 0.030387 0.046665 10.971464 13.064635 -2.266846 -6.795952 6.439784 1.680075 13.409972 0.054304 143 O 1.654485 7.813376 12.993462 -0.628490 36.165064 0.60156271E+03 0.14869065E+05 8.622886 7.618266 0.317762 2.131606 0.997815 28.785263 76.653473 0.684921 0.361795 -1.137104 0.021979 -0.007018 0.059053 0.063400 0.002234 -0.033042 0.091549 0.060425 -0.093026 -0.118897 0.036876 0.082021 9.156358 13.612775 0.777268 2.315876 6.643377 -0.494893 7.212921 0.000824 144 O 3.734439 7.770807 13.803790 -0.566426 38.244869 0.50868026E+03 0.12058013E+05 9.026623 6.935781 0.418929 2.172016 0.998936 27.686065 72.220131 0.728615 0.354631 -1.142706 -0.037447 -0.000813 -0.010005 0.038769 -0.048984 0.017356 0.020728 -0.041558 0.107183 -0.077055 0.030385 0.046670 10.971696 10.059327 -4.002152 4.853075 9.445476 -5.045567 13.410285 0.054302 145 O -0.235325 10.271434 12.993462 -0.628510 36.166438 0.60159492E+03 0.14870062E+05 8.623118 7.618486 0.318220 2.131741 0.997820 28.785881 76.655683 0.684909 0.361797 -1.137102 -0.004905 0.022574 0.059051 0.063409 -0.027263 -0.062764 -0.074422 -0.026289 -0.092975 -0.118906 0.036860 0.082046 9.156598 9.059115 -3.406529 -0.729286 11.197636 2.253052 7.213042 0.000824 146 O -1.238436 12.094011 13.803790 -0.566429 38.244953 0.50868307E+03 0.12058098E+05 9.026644 6.935813 0.418956 2.172024 0.998936 27.686069 72.220211 0.728611 0.354633 -1.142704 0.019433 -0.032023 -0.010009 0.038772 0.042488 -0.026628 0.004670 -0.064082 0.107186 -0.077062 0.030394 0.046668 10.971703 6.132992 1.735265 1.943058 13.371842 6.725656 13.410273 0.054301 147 O -1.419160 7.405782 12.993462 -0.628471 36.163557 0.60153587E+03 0.14868228E+05 8.622625 7.618081 0.317785 2.131620 0.997817 28.784823 76.651729 0.684932 0.361794 -1.137105 -0.017068 -0.015519 0.059046 0.063392 0.025046 0.095781 -0.017147 -0.034055 -0.093038 -0.118867 0.036858 0.082009 9.156042 7.712398 2.629044 -1.586449 12.543049 -1.757963 7.212679 0.000825 148 O -2.496003 5.625774 13.803790 -0.566421 38.241998 0.50863873E+03 0.12056749E+05 9.026064 6.935411 0.418985 2.172035 0.998936 27.685504 72.217171 0.728650 0.354622 -1.142716 0.018017 0.032833 -0.010006 0.038766 0.006498 0.009269 -0.025399 0.105618 0.107175 -0.077054 0.030389 0.046665 10.970943 13.064013 2.266747 -6.795541 6.439542 -1.679995 13.409274 0.054308 149 O 5.704015 4.931920 12.993462 -0.628490 36.165063 0.60156269E+03 0.14869064E+05 8.622886 7.618266 0.317762 2.131606 0.997815 28.785263 76.653472 0.684921 0.361795 -1.137104 -0.021979 0.007018 0.059053 0.063400 0.002234 0.033042 -0.091549 0.060425 -0.093027 -0.118897 0.036876 0.082021 9.156357 13.612775 0.777268 -2.315876 6.643377 0.494893 7.212921 0.000824 150 O 3.624061 4.974489 13.803790 -0.566426 38.244874 0.50868033E+03 0.12058016E+05 9.026624 6.935781 0.418928 2.172016 0.998936 27.686066 72.220135 0.728615 0.354631 -1.142706 0.037447 0.000812 -0.010005 0.038769 -0.048984 -0.017356 -0.020728 -0.041558 0.107183 -0.077055 0.030385 0.046670 10.971697 10.059327 -4.002152 -4.853075 9.445476 5.045567 13.410286 0.054302 151 O 7.593825 2.473862 12.993462 -0.628510 36.166437 0.60159491E+03 0.14870062E+05 8.623118 7.618486 0.318220 2.131741 0.997820 28.785881 76.655682 0.684909 0.361797 -1.137102 0.004905 -0.022574 0.059051 0.063409 -0.027263 0.062764 0.074422 -0.026289 -0.092975 -0.118906 0.036860 0.082046 9.156597 9.059117 -3.406529 0.729285 11.197634 -2.253051 7.213041 0.000824 152 O 8.596936 0.651285 13.803790 -0.566429 38.244950 0.50868293E+03 0.12058093E+05 9.026643 6.935812 0.418956 2.172024 0.998936 27.686066 72.220199 0.728611 0.354633 -1.142704 -0.019433 0.032023 -0.010009 0.038772 0.042488 0.026628 -0.004670 -0.064082 0.107186 -0.077062 0.030394 0.046668 10.971703 6.132992 1.735265 -1.943059 13.371842 -6.725658 13.410275 0.054301 153 O 8.777660 5.339514 12.993462 -0.628471 36.163556 0.60153586E+03 0.14868228E+05 8.622625 7.618081 0.317785 2.131620 0.997817 28.784823 76.651728 0.684932 0.361794 -1.137105 0.017068 0.015519 0.059046 0.063392 0.025046 -0.095781 0.017147 -0.034055 -0.093037 -0.118867 0.036858 0.082009 9.156041 7.712397 2.629044 1.586450 12.543048 1.757963 7.212678 0.000825 154 O 9.854503 7.119522 13.803790 -0.566421 38.242002 0.50863877E+03 0.12056751E+05 9.026065 6.935411 0.418985 2.172035 0.998936 27.685504 72.217174 0.728650 0.354622 -1.142716 -0.018017 -0.032833 -0.010006 0.038766 0.006498 -0.009269 0.025399 0.105618 0.107175 -0.077054 0.030389 0.046665 10.970944 13.064014 2.266747 6.795541 6.439543 1.679996 13.409275 0.054308 155 O 9.509390 3.006615 11.376750 -0.224046 33.573081 0.45882242E+03 0.10623008E+05 8.468597 6.705154 -0.103528 2.049319 0.999243 24.283620 63.062565 0.719945 0.367455 -1.130070 0.201400 -0.116290 -0.000003 0.232563 0.032449 -0.075447 -0.130681 -0.037445 0.054252 -0.127733 -0.046505 0.174237 10.117112 8.597566 2.406277 -3.226697 11.376194 -5.588833 10.377576 0.001926 156 O 5.207610 3.006615 11.376750 -0.224047 33.573443 0.45882820E+03 0.10623187E+05 8.468697 6.705225 -0.103533 2.049317 0.999243 24.283735 63.063241 0.719935 0.367458 -1.130067 -0.201400 -0.116290 0.000003 0.232563 -0.032449 -0.075447 0.130681 -0.037444 0.054244 -0.127734 -0.046503 0.174237 10.117236 8.597636 -2.406329 -3.226748 11.376350 5.588911 10.377724 0.001926 157 O 7.358500 6.732065 11.376750 -0.224078 33.573121 0.45882401E+03 0.10623053E+05 8.468582 6.705145 -0.103501 2.049331 0.999246 24.283703 63.062781 0.719948 0.367453 -1.130072 -0.000000 0.232583 0.000000 0.232583 -0.000000 0.150894 0.000000 0.074924 0.054283 -0.127728 -0.046509 0.174237 10.117075 12.765318 0.000010 6.453337 7.208416 -0.000007 10.377491 0.001926 158 O -2.150890 9.738681 11.376750 -0.224047 33.573080 0.45882255E+03 0.10623012E+05 8.468597 6.705155 -0.103528 2.049319 0.999243 24.283622 63.062572 0.719944 0.367455 -1.130070 -0.201400 0.116290 -0.000003 0.232563 0.032449 0.075447 0.130681 -0.037445 0.054252 -0.127732 -0.046505 0.174237 10.117111 8.597566 2.406274 3.226695 11.376192 5.588831 10.377575 0.001926 159 O 2.150890 9.738681 11.376750 -0.224047 33.573445 0.45882820E+03 0.10623188E+05 8.468697 6.705226 -0.103534 2.049317 0.999243 24.283735 63.063244 0.719935 0.367458 -1.130067 0.201400 0.116290 0.000003 0.232563 -0.032449 0.075447 -0.130681 -0.037444 0.054244 -0.127734 -0.046503 0.174237 10.117237 8.597637 -2.406329 3.226748 11.376351 -5.588912 10.377725 0.001926 160 O -0.000000 6.013231 11.376750 -0.224078 33.573121 0.45882401E+03 0.10623052E+05 8.468582 6.705145 -0.103501 2.049331 0.999246 24.283703 63.062780 0.719948 0.367453 -1.130072 0.000000 -0.232583 0.000000 0.232583 -0.000000 -0.150894 -0.000000 0.074924 0.054283 -0.127728 -0.046509 0.174237 10.117075 12.765317 0.000010 -6.453337 7.208416 0.000006 10.377491 0.001926 161 O -2.150890 9.738681 3.792250 -0.224046 33.573080 0.45882250E+03 0.10623010E+05 8.468598 6.705155 -0.103529 2.049319 0.999243 24.283621 63.062573 0.719944 0.367455 -1.130070 -0.201400 0.116290 0.000003 0.232563 0.032449 -0.075447 -0.130681 -0.037445 0.054252 -0.127732 -0.046505 0.174237 10.117112 8.597566 2.406276 -3.226696 11.376195 -5.588832 10.377576 0.001926 162 O 2.150890 9.738681 3.792250 -0.224047 33.573444 0.45882817E+03 0.10623187E+05 8.468697 6.705225 -0.103534 2.049317 0.999243 24.283735 63.063244 0.719935 0.367458 -1.130067 0.201400 0.116290 -0.000003 0.232563 -0.032449 -0.075447 0.130681 -0.037444 0.054244 -0.127733 -0.046503 0.174237 10.117238 8.597637 -2.406331 -3.226749 11.376352 5.588912 10.377724 0.001926 163 O -0.000000 6.013231 3.792250 -0.224078 33.573124 0.45882403E+03 0.10623053E+05 8.468583 6.705146 -0.103502 2.049331 0.999246 24.283704 63.062786 0.719948 0.367453 -1.130072 0.000000 -0.232583 -0.000000 0.232583 -0.000000 0.150894 0.000000 0.074924 0.054283 -0.127728 -0.046509 0.174237 10.117076 12.765322 0.000010 6.453339 7.208416 -0.000006 10.377492 0.001926 164 O 9.509390 3.006615 3.792250 -0.224046 33.573087 0.45882248E+03 0.10623010E+05 8.468599 6.705155 -0.103529 2.049319 0.999243 24.283622 63.062576 0.719944 0.367455 -1.130070 0.201400 -0.116290 0.000003 0.232563 0.032449 0.075447 0.130681 -0.037445 0.054252 -0.127732 -0.046505 0.174237 10.117115 8.597567 2.406279 3.226698 11.376198 5.588835 10.377579 0.001926 165 O 5.207610 3.006615 3.792250 -0.224047 33.573445 0.45882817E+03 0.10623187E+05 8.468697 6.705225 -0.103534 2.049317 0.999243 24.283735 63.063244 0.719935 0.367458 -1.130067 -0.201400 -0.116290 -0.000003 0.232563 -0.032449 0.075447 -0.130681 -0.037444 0.054244 -0.127733 -0.046503 0.174237 10.117238 8.597637 -2.406331 3.226749 11.376353 -5.588912 10.377724 0.001926 166 O 7.358500 6.732065 3.792250 -0.224078 33.573127 0.45882407E+03 0.10623055E+05 8.468583 6.705146 -0.103502 2.049331 0.999246 24.283705 63.062790 0.719948 0.367453 -1.130072 -0.000000 0.232583 -0.000000 0.232583 -0.000000 -0.150894 -0.000000 0.074924 0.054283 -0.127728 -0.046509 0.174237 10.117077 12.765322 0.000011 -6.453339 7.208417 0.000006 10.377493 0.001926 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998717 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= 112132 The rms potential error without charges in kcal/mol is= 5.96870 The rms potential error with partial charges in kcal/mol is= 0.41829 The RRMSE value at monopole order= 0.07008 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.40374 The RRMSE value at monopole order with cloud penetration is= 0.06764 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66339 The RRMSE value at dipole order= 0.11114 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64976 The RRMSE value at dipole order with cloud penetration= 0.10886 ****************************************************** 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.