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7.220718 9.721791 12.487781 -0.091648 C 7.940305 9.354587 13.688731 -0.166536 C 9.160383 8.758206 13.549452 0.103094 C 9.727276 8.516007 12.280177 -0.178775 C 9.048602 8.859773 11.081854 -0.121174 C 5.628552 19.355036 4.998266 -0.041591 C 5.920335 18.099771 5.413474 -0.164476 C 4.974347 17.240357 5.818171 0.088184 C 3.624615 17.683086 5.789264 -0.142676 C 3.365408 18.940955 5.387195 -0.007680 C 5.258503 15.828836 6.249146 0.079366 C 4.604295 13.599569 6.935028 -0.044399 C 4.308225 14.917336 6.398937 -0.172914 C 6.572981 15.479862 6.630192 -0.131807 C 6.861014 14.279287 7.079563 -0.045575 C 9.232326 8.779040 6.735308 0.012108 C 10.559563 8.950923 6.958679 -0.163611 C 11.198973 10.154102 6.848307 0.097381 C 10.403890 11.240088 6.438355 -0.159601 C 9.093744 11.029141 6.199216 -0.015387 C 1.729720 9.396255 7.423818 -0.037206 C 0.407130 9.271250 7.019121 -0.138873 C -0.440957 10.346819 7.195190 0.101714 C 0.048730 11.440618 7.691863 -0.154818 C 1.346070 11.570832 8.117583 -0.061565 N 0.790795 16.362714 11.026668 -0.467420 N 9.345037 16.573661 0.790998 -0.460787 N 9.146334 15.516322 18.324347 0.384139 N 6.978951 6.273719 21.301757 0.339285 N 2.779376 16.214270 20.008831 0.328486 N 5.417727 12.742760 19.028624 0.367489 N 1.683758 3.341296 2.112832 -0.467420 N 10.238000 3.552243 12.348502 -0.460787 N 10.039297 2.494904 21.094153 0.384139 N 6.085988 19.295137 18.116743 0.339285 N 3.672339 3.192852 19.409669 0.328486 N 4.524764 25.764178 20.389876 0.367489 N 9.632316 22.701540 24.166168 -0.467421 N 1.078074 22.490593 13.930498 -0.460787 N 1.276777 23.547932 5.184847 0.384139 N 5.230086 6.747699 8.162257 0.339285 N 7.643735 22.849984 6.869331 0.328486 N 6.791310 0.278658 5.889124 0.367489 N 10.525279 9.680122 15.252332 -0.467421 N 1.971037 9.469175 25.488002 -0.460787 N 2.169740 10.526514 7.954653 0.384139 N 4.337123 19.769117 4.977243 0.339285 N 8.536698 9.828566 6.270169 0.328486 N 5.898347 13.300076 7.250376 0.367489 O 11.625829 17.742984 8.298908 -0.625768 O -1.052750 15.141305 8.044002 -0.669071 O 0.777825 16.857528 7.271399 -0.646950 O 9.304088 17.495577 6.927144 -0.881217 O 11.182665 19.237843 6.167681 -0.861314 O 9.771401 14.865251 6.690633 -0.879228 O 11.624309 16.599704 5.899635 -1.006193 O 0.361818 18.357595 5.092870 -0.868091 O 12.044813 14.021463 5.610567 -0.869116 O 0.783691 15.740290 4.885266 -0.874541 O 9.314897 16.401778 4.569918 -0.646279 O 11.193771 18.120605 3.750013 -0.638227 O 11.588427 15.479862 3.484595 -0.634624 O 6.813514 17.360154 20.350458 -0.641036 O 6.766883 15.193391 20.678945 -0.702655 O 3.804141 16.555431 17.444000 -0.677531 O 5.464500 15.748103 16.250934 -0.609143 O 7.886454 15.393920 17.919650 -0.575040 O 7.280860 5.080957 21.793175 -0.558093 O 4.107685 16.370527 20.247969 -0.589135 O 5.089434 13.880832 18.482021 -0.557167 O 12.518792 4.721566 4.840592 -0.625768 O -0.159787 2.119887 5.095498 -0.669072 O 1.670788 3.836110 5.868101 -0.646949 O 10.197051 4.474159 6.212356 -0.881218 O 12.075628 6.216425 6.971819 -0.861313 O 10.664364 1.843833 6.448867 -0.879230 O 12.517272 3.578286 7.239865 -1.006193 O 1.254781 5.336177 8.046630 -0.868089 O 12.937776 1.000045 7.528933 -0.869117 O 1.676654 2.718872 8.254234 -0.874541 O 10.207860 3.380360 8.569582 -0.646279 O 12.086734 5.099187 9.389487 -0.638226 O 12.481390 2.458444 9.654905 -0.634624 O 7.706477 4.338736 19.068042 -0.641036 O 7.659846 2.171973 18.739555 -0.702656 O 4.697104 3.534013 21.974500 -0.677531 O 6.357463 2.726685 23.167566 -0.609143 O 8.779417 2.372502 21.498850 -0.575040 O 6.387897 18.102375 17.625325 -0.558093 O 5.000648 3.349109 19.170531 -0.589135 O 5.982397 0.859414 20.936479 -0.557167 O -1.202718 21.321270 21.438408 -0.625768 O -1.626139 23.922949 21.183502 -0.669072 O 9.645286 22.206726 20.410899 -0.646950 O 1.119023 21.568677 20.066644 -0.881218 O -0.759554 19.826411 19.307181 -0.861313 O 0.651710 24.199003 19.830133 -0.879232 O -1.201198 22.464550 19.039136 -1.006193 O 10.061293 20.706659 18.232370 -0.868089 O -1.621702 25.042791 18.750067 -0.869118 O 9.639420 23.323964 18.024766 -0.874541 O 1.108214 22.662476 17.709418 -0.646280 O -0.770660 20.943649 16.889513 -0.638226 O -1.165316 23.584392 16.624095 -0.634625 O 3.609597 21.704100 7.210958 -0.641036 O 3.656228 23.870863 7.539445 -0.702656 O 6.618970 22.508823 4.304500 -0.677531 O 4.958611 23.316151 3.111434 -0.609143 O 2.536657 23.670334 4.780150 -0.575040 O 4.928177 7.940461 8.653675 -0.558093 O 6.315426 22.693727 7.108470 -0.589135 O 5.333677 25.183422 5.342521 -0.557167 O -0.309755 8.299852 17.980092 -0.625768 O -0.733176 10.901531 18.234998 -0.669072 O 10.538249 9.185308 19.007601 -0.646950 O 2.011986 8.547259 19.351856 -0.881217 O 0.133409 6.804993 20.111319 -0.861313 O 1.544673 11.177585 19.588367 -0.879229 O -0.308235 9.443132 20.379364 -1.006192 O 10.954256 7.685241 21.186130 -0.868090 O -0.728739 12.021373 20.668433 -0.869117 O 10.532383 10.302546 21.393734 -0.874542 O 2.001177 9.641058 21.709082 -0.646279 O 0.122303 7.922231 22.528987 -0.638227 O -0.272353 10.562974 22.794405 -0.634624 O 4.502560 8.682682 5.928542 -0.641036 O 4.549191 10.849445 5.600055 -0.702656 O 7.511933 9.487405 8.835000 -0.677531 O 5.851574 10.294733 10.028066 -0.609143 O 3.429620 10.648916 8.359350 -0.575040 O 4.035214 20.961879 4.485825 -0.558093 O 7.208389 9.672309 6.031031 -0.589135 O 6.226640 12.162004 7.796979 -0.557167 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 Tb 5.806881 16.057231 18.655462 1.944070 172.665214 0.40405671E+04 0.14725164E+06 21.353409 17.924272 1.961367 2.338865 0.997936 78.430242 190.306824 0.563659 0.298176 -1.303086 -0.000454 -0.008278 -0.016230 0.018225 0.001816 -0.061553 0.050874 -0.036135 0.056978 -0.081835 -0.003293 0.085128 26.766158 30.371044 0.221253 8.859300 24.411388 -2.146994 25.516042 0.000795 2 Tb 6.699844 3.035813 20.763038 1.944070 172.665227 0.40405672E+04 0.14725165E+06 21.353414 17.924276 1.961365 2.338865 0.997936 78.430249 190.306861 0.563659 0.298176 -1.303086 -0.000454 -0.008278 0.016230 0.018225 0.001816 0.061553 -0.050874 -0.036135 0.056978 -0.081835 -0.003293 0.085128 26.766166 30.371047 0.221251 -8.859300 24.411403 2.146998 25.516048 0.000795 3 Tb 4.616230 23.007023 5.515962 1.944070 172.665209 0.40405675E+04 0.14725166E+06 21.353412 17.924276 1.961365 2.338865 0.997936 78.430249 190.306857 0.563659 0.298176 -1.303086 0.000454 0.008278 -0.016230 0.018225 0.001816 0.061553 -0.050874 -0.036135 0.056978 -0.081835 -0.003293 0.085128 26.766159 30.371042 0.221252 -8.859299 24.411393 2.146994 25.516043 0.000796 4 Tb 5.509193 9.985605 7.623538 1.944071 172.665157 0.40405661E+04 0.14725159E+06 21.353392 17.924260 1.961371 2.338867 0.997936 78.430216 190.306706 0.563659 0.298175 -1.303086 0.000454 0.008278 0.016230 0.018225 0.001816 -0.061553 0.050874 -0.036135 0.056978 -0.081835 -0.003293 0.085128 26.766133 30.371021 0.221253 8.859283 24.411370 -2.146992 25.516008 0.000801 5 V 10.040074 18.112011 5.359076 1.446392 63.355975 0.13999821E+04 0.41761437E+05 12.235123 11.447642 0.697787 2.049849 0.999625 47.047178 127.602452 0.584941 0.351027 -1.172575 0.131996 -0.076153 0.131128 0.201039 0.154992 -0.178337 0.127066 -0.132545 0.024134 -0.319052 0.151293 0.167758 13.142918 11.887070 1.994236 1.211058 12.839736 2.026896 14.701947 1.854819 6 V 10.495245 14.875407 5.082096 1.496815 60.440088 0.13135531E+04 0.38724157E+05 12.107908 11.280643 0.469748 2.003577 0.999715 46.088644 125.962129 0.571900 0.363288 -1.157745 0.094576 0.067122 0.123539 0.169446 -0.108332 -0.151771 -0.130851 -0.004005 -0.088454 -0.264255 0.118884 0.145371 13.076242 12.052312 -1.689309 1.057265 12.187821 -3.810011 14.988592 1.797105 7 V -0.269796 16.964303 4.054061 1.470500 64.717063 0.14051955E+04 0.42377072E+05 13.049810 11.959536 0.234881 1.931169 0.998812 47.407343 133.570494 0.532094 0.381701 -1.136861 -0.004861 -0.014121 0.158562 0.159263 -0.025111 0.103615 0.040452 -0.044841 -0.722590 -0.275046 0.120812 0.154234 14.418178 17.038371 0.237794 6.272526 12.111734 0.644615 14.104429 1.950655 8 V 0.083897 15.150159 6.425478 1.492467 59.879701 0.13123408E+04 0.38542416E+05 11.799911 11.095882 0.661396 2.052857 0.999857 45.936070 123.863324 0.592796 0.351810 -1.171226 -0.117972 0.062539 -0.129113 0.185738 0.109802 -0.160399 0.113758 -0.121562 -0.017467 -0.268912 0.119979 0.148933 12.614162 11.751387 2.034602 1.135227 12.378268 1.427417 13.712830 1.769559 9 V -0.376717 18.370617 6.718752 1.446831 62.643987 0.13664715E+04 0.40528542E+05 12.189400 11.338860 0.664668 2.046124 0.999881 46.658147 126.315656 0.585297 0.352833 -1.170700 -0.101186 -0.080476 -0.132357 0.185022 -0.112917 -0.160893 -0.149469 0.000516 -0.085036 -0.285870 0.125935 0.159936 13.215271 13.010976 -1.993843 1.815492 12.424168 -2.871736 14.210669 1.902693 10 V 10.398965 16.279377 7.750203 1.448807 66.762110 0.14530087E+04 0.44165436E+05 13.284533 12.127115 0.246172 1.926530 0.999169 48.019799 135.612726 0.530901 0.379558 -1.139020 0.014694 0.018622 -0.168671 0.170331 -0.030310 0.117367 0.062434 -0.026613 -0.759091 -0.298116 0.137569 0.160548 14.880076 18.283549 0.917448 6.238921 12.814590 0.854647 13.542088 1.988974 11 V 10.933037 5.090593 7.780424 1.446390 63.356083 0.13999852E+04 0.41761557E+05 12.235145 11.447660 0.697781 2.049847 0.999625 47.047212 127.602646 0.584940 0.351028 -1.172575 0.131996 -0.076153 -0.131128 0.201040 0.154993 0.178339 -0.127066 -0.132539 0.024135 -0.319052 0.151297 0.167755 13.142942 11.887096 1.994237 -1.211055 12.839751 -2.026899 14.701980 1.854825 12 V 11.388208 1.853989 8.057404 1.496820 60.439510 0.13135372E+04 0.38723568E+05 12.107845 11.280587 0.469751 2.003581 0.999715 46.088326 125.961058 0.571901 0.363289 -1.157745 0.094573 0.067118 -0.123535 0.169440 -0.108325 0.151768 0.130846 -0.004006 -0.088447 -0.264244 0.118876 0.145368 13.076171 12.052248 -1.689294 -1.057249 12.187758 3.809990 14.988507 1.797088 13 V 0.623167 3.942885 9.085439 1.470496 64.717875 0.14052184E+04 0.42377971E+05 13.049965 11.959673 0.234859 1.931161 0.998812 47.407572 133.571826 0.532088 0.381703 -1.136859 -0.004862 -0.014122 -0.158564 0.159266 -0.025112 -0.103619 -0.040455 -0.044843 -0.722607 -0.275054 0.120815 0.154238 14.418358 17.038585 0.237794 -6.272624 12.111869 -0.644622 14.104621 1.950665 14 V 0.976860 2.128741 6.714022 1.492467 59.879552 0.13123369E+04 0.38542279E+05 11.799905 11.095878 0.661391 2.052856 0.999857 45.935966 123.863062 0.592795 0.351811 -1.171225 -0.117970 0.062537 0.129112 0.185736 0.109799 0.160397 -0.113755 -0.121568 -0.017478 -0.268909 0.119977 0.148932 12.614154 11.751373 2.034597 -1.135225 12.378266 -1.427410 13.712825 1.769557 15 V 0.516246 5.349199 6.420748 1.446825 62.644296 0.13664802E+04 0.40528867E+05 12.189440 11.338896 0.664662 2.046120 0.999881 46.658293 126.316201 0.585296 0.352833 -1.170700 -0.101187 -0.080476 0.132357 0.185023 -0.112919 0.160893 0.149469 0.000512 -0.085034 -0.285871 0.125937 0.159934 13.215317 13.011017 -1.993850 -1.815501 12.424206 2.871743 14.210728 1.902709 16 V 11.291928 3.257959 5.389297 1.448812 66.761704 0.14529973E+04 0.44164998E+05 13.284475 12.127064 0.246179 1.926533 0.999169 48.019628 135.612027 0.530903 0.379558 -1.139021 0.014693 0.018621 0.168669 0.170329 -0.030308 -0.117367 -0.062430 -0.026616 -0.759081 -0.298112 0.137568 0.160544 14.880008 18.283462 0.917443 -6.238886 12.814537 -0.854641 13.542025 1.988964 17 V 0.383037 20.952243 18.498576 1.446388 63.356252 0.13999896E+04 0.41761717E+05 12.235153 11.447666 0.697788 2.049849 0.999625 47.047319 127.602913 0.584941 0.351027 -1.172576 -0.131998 0.076154 0.131129 0.201042 0.154994 0.178340 -0.127067 -0.132550 0.024136 -0.319056 0.151295 0.167761 13.142951 11.887109 1.994245 -1.211065 12.839762 -2.026903 14.701984 1.854831 18 V -0.072134 24.188847 18.221596 1.496828 60.439032 0.13135238E+04 0.38723069E+05 12.107781 11.280530 0.469756 2.003585 0.999715 46.088090 125.960178 0.571902 0.363289 -1.157745 -0.094572 -0.067115 0.123534 0.169437 -0.108323 0.151768 0.130840 -0.004018 -0.088453 -0.264240 0.118876 0.145364 13.076099 12.052188 -1.689290 -1.057247 12.187691 3.809965 14.988418 1.797066 19 V 10.692907 22.099951 17.193561 1.470500 64.717181 0.14051986E+04 0.42377188E+05 13.049821 11.959545 0.234879 1.931168 0.998812 47.407408 133.570698 0.532095 0.381701 -1.136862 0.004862 0.014122 0.158563 0.159265 -0.025110 -0.103616 -0.040455 -0.044844 -0.722591 -0.275047 0.120813 0.154234 14.418191 17.038384 0.237788 -6.272536 12.111743 -0.644614 14.104446 1.950660 20 V 10.339214 23.914095 19.564978 1.492468 59.879628 0.13123390E+04 0.38542353E+05 11.799914 11.095885 0.661392 2.052856 0.999857 45.936003 123.863183 0.592795 0.351811 -1.171225 0.117972 -0.062538 -0.129113 0.185738 0.109801 0.160401 -0.113756 -0.121564 -0.017473 -0.268912 0.119981 0.148932 12.614164 11.751384 2.034601 -1.135224 12.378280 -1.427415 13.712828 1.769553 21 V 10.799828 20.693637 19.858252 1.446826 62.644436 0.13664837E+04 0.40528987E+05 12.189435 11.338890 0.664674 2.046123 0.999881 46.658414 126.316445 0.585298 0.352832 -1.170701 0.101189 0.080480 -0.132358 0.185027 -0.112920 0.160895 0.149475 0.000523 -0.085024 -0.285877 0.125936 0.159941 13.215312 13.011017 -1.993854 -1.815505 12.424208 2.871747 14.210712 1.902708 22 V 0.024146 22.784877 20.889703 1.448813 66.761348 0.14529871E+04 0.44164584E+05 13.284388 12.126988 0.246196 1.926539 0.999169 48.019589 135.611495 0.530907 0.379556 -1.139023 -0.014693 -0.018622 -0.168671 0.170331 -0.030310 -0.117362 -0.062433 -0.026610 -0.759087 -0.298112 0.137566 0.160546 14.879906 18.283338 0.917437 -6.238831 12.814459 -0.854631 13.541921 1.988959 23 V 1.276000 7.930825 20.919924 1.446390 63.355971 0.13999822E+04 0.41761448E+05 12.235138 11.447655 0.697779 2.049847 0.999625 47.047141 127.602447 0.584940 0.351028 -1.172574 -0.131995 0.076152 -0.131128 0.201038 0.154991 -0.178336 0.127066 -0.132541 0.024131 -0.319050 0.151293 0.167757 13.142934 11.887085 1.994235 1.211056 12.839744 2.026896 14.701972 1.854816 24 V 0.820829 11.167429 21.196904 1.496817 60.439836 0.13135458E+04 0.38723878E+05 12.107864 11.280602 0.469760 2.003582 0.999715 46.088548 125.961661 0.571902 0.363288 -1.157746 -0.094575 -0.067121 -0.123538 0.169444 -0.108329 -0.151769 -0.130850 -0.004003 -0.088444 -0.264250 0.118880 0.145370 13.076193 12.052265 -1.689299 1.057253 12.187773 -3.809997 14.988540 1.797098 25 V 11.585870 9.078533 22.224939 1.470500 64.717606 0.14052108E+04 0.42377675E+05 13.049919 11.959632 0.234866 1.931164 0.998812 47.407477 133.571365 0.532090 0.381703 -1.136859 0.004862 0.014122 -0.158564 0.159266 -0.025112 0.103620 0.040453 -0.044844 -0.722605 -0.275053 0.120816 0.154238 14.418305 17.038519 0.237794 6.272599 12.111828 0.644621 14.104566 1.950651 26 V 11.232177 10.892677 19.853522 1.492468 59.879564 0.13123371E+04 0.38542286E+05 11.799905 11.095877 0.661392 2.052857 0.999857 45.935976 123.863087 0.592796 0.351811 -1.171225 0.117970 -0.062538 0.129113 0.185737 0.109800 -0.160397 0.113757 -0.121564 -0.017479 -0.268909 0.119978 0.148932 12.614154 11.751375 2.034598 1.135223 12.378262 1.427412 13.712827 1.769554 27 V 11.692791 7.672219 19.560248 1.446828 62.644027 0.13664727E+04 0.40528588E+05 12.189408 11.338867 0.664666 2.046123 0.999881 46.658159 126.315731 0.585296 0.352833 -1.170700 0.101186 0.080474 0.132356 0.185021 -0.112916 -0.160891 -0.149467 0.000513 -0.085034 -0.285867 0.125934 0.159933 13.215281 13.010981 -1.993841 1.815490 12.424174 -2.871736 14.210688 1.902696 28 V 0.917109 9.763459 18.528797 1.448810 66.761988 0.14530056E+04 0.44165331E+05 13.284543 12.127124 0.246165 1.926529 0.999169 48.019672 135.612477 0.530899 0.379559 -1.139019 -0.014693 -0.018621 0.168670 0.170330 -0.030308 0.117367 0.062432 -0.026616 -0.759091 -0.298116 0.137570 0.160546 14.880087 18.283562 0.917450 6.238927 12.814597 0.854648 13.542102 1.988962 29 H 11.605454 17.466930 10.251438 0.085548 1.876890 0.17121783E+02 0.20239313E+03 2.524170 2.432082 -1.244787 2.267828 0.993169 4.107818 12.434647 0.399964 1.295504 -0.709952 -0.023403 0.005431 0.026215 0.035559 -0.020144 -0.003992 -0.001179 -0.009938 0.036773 -0.027256 0.011808 0.015448 2.525686 2.649832 0.110035 -0.536174 2.007295 -0.092526 2.919932 0.006009 30 H -0.376297 18.498226 9.752137 0.080357 1.548639 0.12927274E+02 0.14326042E+03 2.230163 2.109891 -1.421542 2.189642 0.991816 4.148569 12.388465 0.427999 1.291351 -0.706471 0.006715 0.033056 0.009900 0.035154 -0.009182 0.007785 0.009557 0.000512 -0.045458 -0.022426 0.005615 0.016811 2.308799 2.143098 0.510529 0.405103 2.695950 0.340980 2.087350 0.006061 31 H 1.754719 17.610166 8.811349 0.082583 1.363213 0.11080779E+02 0.11875182E+03 2.081596 1.978284 -1.392099 2.206658 0.991769 4.107130 12.260830 0.431517 1.324458 -0.698492 0.020889 0.026500 0.005209 0.034143 0.012182 -0.003205 0.004974 0.010831 0.001524 -0.015740 0.002663 0.013077 2.159855 1.917791 0.479153 0.154084 2.433531 0.335825 2.128243 0.005152 32 H 1.963832 16.031970 8.614256 0.072029 1.575213 0.13566711E+02 0.15269261E+03 2.266967 2.169680 -1.579054 2.108848 0.990449 4.401597 13.394709 0.418229 1.301212 -0.702727 0.027119 -0.015475 0.004011 0.031480 -0.005204 0.000295 -0.012432 0.022776 -0.000539 -0.019926 0.006272 0.013654 2.325971 2.538097 -0.655149 -0.077062 2.464878 0.066063 1.974939 0.006638 33 H 0.221639 14.440753 9.497231 0.089264 1.366028 0.10985220E+02 0.11683648E+03 2.052429 1.946982 -1.227205 2.288792 0.993111 3.905705 11.410960 0.445031 1.294037 -0.706389 0.018539 -0.029526 0.008151 0.035803 -0.002256 0.008607 -0.003835 -0.011111 -0.023186 -0.013978 0.002195 0.011783 2.111894 2.008570 -0.508735 0.081458 2.602511 0.066291 1.724601 0.003273 34 H 11.962120 15.055363 10.096392 0.090140 1.921713 0.17442280E+02 0.20727187E+03 2.566165 2.455435 -1.376527 2.208842 0.992039 4.158690 12.648177 0.397635 1.296238 -0.709399 -0.020135 -0.013100 0.026491 0.035761 0.012331 -0.003485 -0.003398 -0.029484 0.029785 -0.024316 0.007306 0.017010 2.580632 2.689481 0.294373 -0.562479 2.224280 -0.145711 2.828137 0.006388 35 H 0.613726 18.065915 11.570644 0.035017 1.529641 0.12986330E+02 0.14260306E+03 2.106589 2.028328 -1.233303 2.238370 0.994949 4.226183 12.147088 0.469507 1.188014 -0.728823 -0.036422 -0.006810 -0.000156 0.037054 0.001708 -0.002408 -0.002239 0.020582 -0.012574 -0.009213 -0.003709 0.012922 2.146070 2.053335 -0.376805 0.144283 2.298089 0.243078 2.086786 -0.000966 36 H 1.914388 17.727358 10.713948 0.059779 1.369970 0.11294895E+02 0.12116960E+03 2.052935 1.966317 -1.310563 2.227338 0.992889 4.165719 12.289847 0.444773 1.283678 -0.706632 0.014422 -0.008440 -0.030094 0.034422 0.000080 -0.006786 0.000994 0.000397 -0.008036 -0.007757 0.001170 0.006587 2.122578 1.899328 0.245200 -0.161724 1.819184 -0.160137 2.649222 -0.000832 37 H 10.559063 14.651700 2.023483 0.077595 1.921834 0.17297759E+02 0.20440784E+03 2.530278 2.414694 -1.386256 2.206494 0.992395 4.147074 12.434082 0.410046 1.264054 -0.716385 -0.003442 -0.031612 -0.009905 0.033306 -0.014527 0.011193 0.012255 0.001207 -0.011855 -0.025401 0.008871 0.016531 2.534377 2.170696 0.360598 0.232818 3.193792 0.322556 2.238641 0.005502 38 H 11.647988 15.719456 1.529438 0.082046 2.008343 0.18190597E+02 0.21835637E+03 2.648957 2.512497 -1.412076 2.198249 0.992318 4.176078 12.748111 0.392095 1.301354 -0.708993 0.022888 -0.004170 -0.022283 0.032214 -0.019724 -0.001640 0.000848 -0.010541 0.026583 -0.024864 0.008506 0.016358 2.651730 2.774955 -0.005671 -0.651523 2.073677 -0.120226 3.106558 0.005796 39 H 11.185317 18.224777 1.763321 0.085589 1.820734 0.16566026E+02 0.19436693E+03 2.475231 2.393552 -1.284830 2.256699 0.993723 4.102334 12.403441 0.402535 1.296877 -0.709209 0.020055 0.015452 -0.021820 0.033423 0.012497 0.000603 -0.000441 -0.023046 0.027395 -0.021582 0.009141 0.012441 2.474583 2.441282 0.187600 -0.447830 2.077160 -0.285651 2.905306 0.004789 40 H 9.815099 18.698756 2.436063 0.075174 1.302968 0.10696908E+02 0.11414886E+03 2.038242 1.956904 -1.530270 2.135587 0.990044 4.312130 13.037192 0.427544 1.342493 -0.692981 -0.017170 0.026616 -0.008128 0.032700 0.008164 0.017786 -0.000762 -0.010038 -0.048796 -0.027419 0.007127 0.020292 2.083502 2.174529 -0.530971 0.226926 2.242222 -0.125010 1.833754 0.007807 41 H 8.158487 17.120560 3.111434 0.079998 1.353671 0.11294541E+02 0.12174053E+03 2.074955 2.000732 -1.458567 2.175500 0.990939 4.176537 12.543670 0.427562 1.329048 -0.697210 -0.025919 0.018828 -0.004493 0.032350 -0.004563 -0.003992 -0.011371 0.018140 0.010719 -0.018473 0.007839 0.010634 2.112406 2.242182 -0.536781 0.011891 2.132459 -0.114936 1.962575 0.004911 42 H 8.379570 15.539760 3.032597 0.077139 1.890957 0.17506654E+02 0.20832546E+03 2.515815 2.437367 -1.503412 2.145496 0.991745 4.350327 13.260339 0.404480 1.272535 -0.712348 -0.023771 -0.021081 -0.006775 0.032487 0.014378 -0.002946 0.010715 0.029069 0.016635 -0.026964 0.009098 0.017866 2.520391 2.364656 0.601417 0.080430 2.947204 0.113491 2.249313 0.006981 43 H 8.751326 18.334157 0.388929 0.073371 1.186556 0.93716827E+01 0.96341700E+02 1.894713 1.816345 -1.173426 2.301234 0.994059 3.997693 11.698483 0.451335 1.320110 -0.698881 0.025136 0.020206 0.005368 0.032694 0.005298 0.004791 -0.002500 0.011826 -0.005492 -0.009406 -0.000625 0.010031 1.930029 1.507255 0.210772 0.159811 2.434849 -0.030646 1.847984 -0.000674 44 H 7.607196 17.326299 0.898742 0.074983 1.427166 0.11936888E+02 0.12752936E+03 2.003190 1.947367 -0.784242 2.474692 0.998851 3.649632 10.133243 0.481228 1.191340 -0.732982 -0.016548 -0.015834 0.022647 0.032209 0.001865 -0.003202 -0.008720 -0.004963 -0.003252 -0.008309 -0.002556 0.010865 2.017031 2.195305 0.012245 -0.381163 1.555175 -0.061753 2.300612 -0.000588 45 H 8.705066 18.836783 24.484144 0.098357 1.205479 0.88685708E+01 0.90034594E+02 1.908356 1.764865 -1.314469 2.238058 0.993722 3.958752 11.559913 0.458089 1.317045 -0.698402 0.010096 0.030762 0.007002 0.033125 0.004473 0.003952 -0.002064 -0.014168 0.014047 -0.011876 0.005077 0.006799 1.977524 1.508708 0.427313 0.121608 2.598828 0.199208 1.825034 -0.000158 46 H 8.135059 18.474788 22.216267 0.107137 1.353673 0.10377826E+02 0.11001619E+03 2.092984 1.934718 -1.515059 2.148464 0.990452 4.157919 12.569692 0.427165 1.352571 -0.691010 -0.003414 0.026538 -0.021298 0.034198 -0.000506 0.011227 0.002361 -0.032369 0.010175 -0.022762 0.007658 0.015104 2.182767 1.645569 0.265498 -0.064162 2.417351 -0.540527 2.485380 0.006283 47 H 6.776992 14.625657 23.059822 0.158364 1.135780 0.80081228E+01 0.77586541E+02 1.726266 1.604095 -0.976304 2.442377 0.998570 3.110711 8.279251 0.524674 1.204927 -0.729432 -0.017149 -0.039968 -0.012980 0.045387 0.011628 0.003146 -0.002846 -0.027590 -0.014742 -0.016883 -0.003717 0.020600 1.784015 1.526611 0.394470 0.188486 2.174745 0.311535 1.650690 0.000056 48 H 7.413943 15.195995 25.238352 0.069892 1.452935 0.11577674E+02 0.12209734E+03 1.956862 1.863813 -1.044838 2.346930 0.997660 3.698314 10.025787 0.516186 1.125161 -0.747507 -0.007471 -0.026052 0.019858 0.033599 0.010812 0.001944 0.002525 -0.023450 0.019958 -0.019306 0.005391 0.013916 1.968157 1.551242 0.184707 0.036338 2.054494 -0.391826 2.298734 -0.000002 49 H 4.949000 15.909569 13.715010 0.121447 1.265111 0.95420779E+01 0.96312260E+02 1.832684 1.733378 -1.010202 2.402634 0.997899 3.327570 8.955358 0.513917 1.180796 -0.735236 0.039779 -0.018588 -0.003902 0.044081 -0.011969 -0.007053 0.003579 0.017224 0.009039 -0.016252 -0.001292 0.017543 1.854097 2.243556 -0.421970 0.029710 1.618053 0.010381 1.700684 0.000058 50 H 3.747504 16.521575 11.730946 0.125148 1.172424 0.85871055E+01 0.84460197E+02 1.740479 1.643139 -0.902089 2.456225 0.998758 3.249499 8.646894 0.528163 1.179052 -0.735142 0.016097 -0.006397 -0.034143 0.038285 -0.013222 -0.003528 -0.000784 0.023552 0.040672 -0.024607 0.009100 0.015508 1.789360 1.595990 -0.113583 -0.193619 1.390081 0.133560 2.382009 -0.000033 51 H 0.727829 17.930493 14.054009 0.112996 1.199390 0.91539358E+01 0.91809968E+02 1.787255 1.711745 -0.958587 2.416878 0.998332 3.404153 9.253580 0.508771 1.200332 -0.729278 -0.035426 0.014931 0.006167 0.038936 -0.013305 -0.003344 0.003816 0.025660 0.024817 -0.022779 0.005954 0.016824 1.799812 1.999441 -0.361168 -0.032610 1.696645 0.071735 1.703348 -0.000393 52 H 1.886030 17.357550 16.048585 0.117405 1.171410 0.86556072E+01 0.87311453E+02 1.879803 1.752106 -1.235146 2.290528 0.995158 3.771856 10.967130 0.456539 1.330009 -0.696924 -0.018440 0.002404 0.034350 0.039061 -0.008965 -0.006612 -0.003205 0.027622 0.014030 -0.019840 0.003116 0.016724 1.962935 1.681892 -0.117322 -0.262267 1.548837 0.097891 2.658077 0.002000 53 H 4.992684 6.101836 21.556664 0.118813 1.250937 0.90260994E+01 0.92695949E+02 2.016855 1.824753 -1.482919 2.177488 0.991345 3.997500 12.016865 0.431128 1.383374 -0.684980 -0.030645 -0.023801 0.013621 0.041124 0.007789 0.000482 -0.008000 0.003405 -0.006884 -0.011838 0.000759 0.011080 2.161128 2.372599 0.657874 -0.321065 2.435527 -0.320446 1.675258 0.004364 54 H 4.489446 8.224328 20.862898 0.115897 1.121086 0.78631654E+01 0.78517330E+02 1.912462 1.730298 -1.549789 2.139701 0.990713 4.098263 12.405016 0.429598 1.427828 -0.675244 -0.025875 0.021255 -0.004443 0.033779 -0.015371 0.003294 0.002523 -0.013413 -0.000311 -0.017692 0.000864 0.016828 2.042343 2.775258 -0.416882 -0.096094 1.880115 -0.097915 1.471656 0.007588 55 H 8.397137 8.940506 20.232202 0.142913 0.902039 0.60676863E+01 0.57005120E+02 1.690309 1.549156 -1.351310 2.258039 0.993267 3.726230 11.078248 0.439559 1.483196 -0.666291 0.030682 0.023238 -0.007743 0.039260 0.001329 0.000906 -0.003763 -0.000942 -0.008169 -0.005189 0.001066 0.004122 1.793735 2.135663 0.374075 -0.256169 1.863085 -0.212041 1.382458 -0.001676 56 H 8.847132 6.791972 20.883921 0.122215 1.168891 0.82491475E+01 0.83173803E+02 1.959360 1.766463 -1.487435 2.177478 0.991674 3.977682 12.008449 0.428250 1.418507 -0.677899 0.041521 -0.008437 0.005741 0.042757 -0.004700 0.005192 -0.007997 0.000346 -0.043824 -0.017737 0.002775 0.014962 2.108856 2.997725 -0.297716 -0.041027 1.868711 -0.014927 1.460134 0.002732 57 H 7.403046 13.081317 19.215205 0.122718 1.197771 0.85635882E+01 0.87020737E+02 1.976366 1.790145 -1.526941 2.161000 0.991367 3.995394 12.048016 0.429524 1.403305 -0.680781 0.035936 0.030291 0.002833 0.047085 0.010504 0.006327 -0.003254 0.012417 -0.017618 -0.013960 -0.001919 0.015879 2.118984 2.340845 0.672537 -0.146479 2.514462 -0.129400 1.501645 0.002031 58 H 7.900149 10.914553 20.127086 0.117600 1.249922 0.91283193E+01 0.94116296E+02 2.018982 1.837991 -1.525807 2.150812 0.991240 4.081760 12.339844 0.428060 1.387802 -0.683660 0.025870 -0.015009 0.021090 0.036597 -0.008708 0.013511 0.000667 -0.016691 0.002308 -0.020333 0.005824 0.014508 2.141884 2.879202 -0.351122 0.203244 2.014750 -0.113425 1.531699 0.007435 59 H 4.052540 9.914508 19.717134 0.141133 1.002297 0.68959357E+01 0.66727115E+02 1.798996 1.641026 -1.391495 2.239736 0.992827 3.763463 11.263924 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9.598029 5.815365 14.934356 0.098357 1.205479 0.88685660E+01 0.90034534E+02 1.908356 1.764865 -1.314469 2.238058 0.993722 3.958751 11.559910 0.458089 1.317045 -0.698402 0.010096 0.030762 -0.007002 0.033125 0.004473 -0.003952 0.002064 -0.014168 0.014047 -0.011876 0.005077 0.006799 1.977523 1.508708 0.427313 -0.121608 2.598828 -0.199208 1.825034 -0.000156 88 H 9.028022 5.453370 17.202233 0.107137 1.353669 0.10377796E+02 0.11001578E+03 2.092981 1.934715 -1.515056 2.148466 0.990452 4.157912 12.569664 0.427165 1.352571 -0.691010 -0.003414 0.026538 0.021298 0.034198 -0.000506 -0.011227 -0.002361 -0.032369 0.010175 -0.022762 0.007658 0.015104 2.182763 1.645567 0.265497 0.064162 2.417347 0.540526 2.485375 0.006285 89 H 7.669955 1.604239 16.358677 0.158364 1.135779 0.80081115E+01 0.77586379E+02 1.726262 1.604092 -0.976305 2.442377 0.998570 3.110710 8.279237 0.524676 1.204924 -0.729433 -0.017149 -0.039968 0.012980 0.045387 0.011628 -0.003146 0.002846 -0.027590 -0.014742 -0.016883 -0.003717 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3.646119 24.438597 9.920323 0.158363 1.135782 0.80081402E+01 0.77586763E+02 1.726269 1.604098 -0.976305 2.442377 0.998570 3.110714 8.279266 0.524673 1.204929 -0.729432 0.017149 0.039968 -0.012980 0.045387 0.011628 -0.003146 0.002846 -0.027590 -0.014742 -0.016883 -0.003717 0.020600 1.784019 1.526614 0.394472 -0.188486 2.174750 -0.311536 1.650693 0.000056 132 H 3.009168 23.868259 12.098852 0.069892 1.452936 0.11577686E+02 0.12209748E+03 1.956862 1.863813 -1.044839 2.346930 0.997660 3.698316 10.025790 0.516187 1.125160 -0.747507 0.007471 0.026052 0.019858 0.033599 0.010812 -0.001944 -0.002525 -0.023449 0.019958 -0.019306 0.005391 0.013916 1.968157 1.551242 0.184708 -0.036338 2.054494 0.391826 2.298734 -0.000003 133 H 5.474111 23.154685 0.575510 0.121447 1.265103 0.95420013E+01 0.96311213E+02 1.832669 1.733365 -1.010201 2.402634 0.997899 3.327563 8.955302 0.513922 1.180787 -0.735238 -0.039779 0.018588 -0.003902 0.044081 -0.011969 0.007053 -0.003579 0.017224 0.009039 -0.016252 -0.001292 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3.285211 -0.198850 -0.193264 1.969221 0.150330 1.585874 0.001191 145 H 7.916979 20.967087 6.236007 0.116721 1.308908 0.94994258E+01 0.98322321E+02 2.048276 1.851552 -1.376757 2.230544 0.992119 3.886097 11.539143 0.437266 1.353336 -0.692176 -0.018856 -0.035531 -0.006480 0.040743 0.008205 0.001042 -0.003270 -0.005866 -0.029660 -0.011083 -0.002758 0.013841 2.186492 2.141856 0.604268 0.141960 2.817448 0.243796 1.600171 0.005738 146 H 10.182381 21.214494 5.936426 0.124125 1.174879 0.82196324E+01 0.82546092E+02 1.933341 1.738546 -1.523588 2.153197 0.991750 4.006300 11.949310 0.442294 1.378959 -0.684825 0.027736 -0.026118 -0.001871 0.038143 -0.006077 -0.009339 -0.004335 0.011385 -0.006579 -0.013567 0.000388 0.013179 2.073062 2.162004 -0.561622 -0.097601 2.600371 0.221240 1.456811 0.003017 147 H 9.889241 25.126128 6.808889 0.133590 1.070902 0.73450780E+01 0.72223708E+02 1.874282 1.687661 -1.428920 2.208693 0.992291 3.932769 11.876563 0.428368 1.454137 -0.671062 0.021130 0.033521 -0.002961 0.039736 0.003815 0.003551 -0.006747 0.004876 -0.035480 -0.015308 0.004867 0.010441 2.012061 1.879282 0.492042 -0.011696 2.749087 0.220925 1.407815 0.001709 148 H 7.653316 24.792780 7.166283 0.114626 1.480941 0.11262161E+02 0.12129147E+03 2.211140 2.009450 -1.357387 2.238659 0.991989 3.941305 11.828175 0.422993 1.344510 -0.695271 -0.025064 0.034975 0.001426 0.043052 -0.008120 -0.014299 -0.007457 -0.005066 -0.057822 -0.028095 0.009687 0.018408 2.344473 2.471654 -0.687843 -0.208810 2.880565 0.313364 1.681198 0.004342 149 H 1.431985 21.685870 5.820799 0.125549 1.137118 0.81208771E+01 0.81457151E+02 1.913696 1.746579 -1.498435 2.176232 0.991829 3.924697 11.769062 0.433486 1.408656 -0.679941 0.022308 -0.037537 0.003970 0.043845 -0.007180 0.000161 -0.001013 -0.014708 -0.022502 -0.007597 -0.006477 0.014074 2.040623 2.292587 -0.648315 0.120456 2.344335 -0.120105 1.484947 0.002626 150 H -0.799768 21.482735 6.509308 0.121801 1.401949 0.10434032E+02 0.11073129E+03 2.143650 1.939996 -1.577698 2.127879 0.991374 4.098435 12.385505 0.426685 1.352636 -0.691191 -0.023741 -0.025039 0.010354 0.036025 0.008865 -0.012579 0.003217 0.014000 -0.001906 -0.016604 -0.001170 0.017774 2.268777 2.139281 0.403049 -0.101859 2.973187 -0.424305 1.693862 0.007369 151 H -1.417485 25.217278 5.371428 0.128169 1.153978 0.82138737E+01 0.82185557E+02 1.904985 1.738926 -1.300359 2.274671 0.993162 3.733549 10.988947 0.443418 1.380528 -0.687031 -0.032870 0.027504 -0.002891 0.042956 -0.015312 -0.002019 -0.012538 0.008194 -0.010546 -0.021442 0.001947 0.019495 2.022606 2.058262 -0.520833 -0.068303 2.564202 -0.102941 1.445353 0.001484 152 H 0.759358 25.399578 4.622476 0.115197 1.580023 0.11939745E+02 0.12963342E+03 2.247087 2.022990 -1.500379 2.166224 0.991274 3.941021 11.625170 0.438895 1.285357 -0.707733 0.012842 0.030492 -0.030658 0.045107 0.002277 -0.004194 -0.025710 0.012876 -0.021730 -0.030894 0.008466 0.022428 2.391123 2.097691 0.332139 -0.160746 3.188212 -0.590664 1.887467 0.007004 153 H 9.698561 23.435948 24.647074 0.274164 0.785172 0.55532458E+01 0.49925299E+02 1.437079 1.407720 -0.994411 2.483932 0.999949 2.772187 7.506558 0.509114 1.338187 -0.698766 0.000454 0.031183 0.028269 0.042091 0.019639 -0.018937 0.012056 -0.056656 0.023741 -0.047042 0.014613 0.032429 1.440977 1.187847 0.109557 -0.102740 1.626428 0.183385 1.508657 -0.000427 154 H 0.758700 23.097391 13.376011 0.257709 0.818764 0.59709872E+01 0.54849577E+02 1.489995 1.465245 -1.134071 2.403655 0.999107 2.976849 8.239132 0.494508 1.348359 -0.695074 -0.013610 0.028917 -0.026646 0.041610 -0.033155 -0.007289 -0.015557 -0.010163 0.020595 -0.042062 0.009685 0.032376 1.505193 1.336361 -0.190989 -0.094823 1.438203 -0.193288 1.741015 -0.000652 155 H -0.289380 8.575906 16.027562 0.085547 1.876923 0.17122166E+02 0.20239897E+03 2.524211 2.432119 -1.244792 2.267825 0.993169 4.107846 12.434809 0.399958 1.295514 -0.709950 0.023402 -0.005431 -0.026215 0.035558 -0.020143 -0.003991 -0.001179 -0.009939 0.036774 -0.027256 0.011809 0.015447 2.525727 2.649875 0.110037 -0.536187 2.007323 -0.092527 2.919985 0.006013 156 H 11.692371 7.544610 16.526863 0.080357 1.548640 0.12927281E+02 0.14326053E+03 2.230165 2.109893 -1.421541 2.189643 0.991816 4.148570 12.388474 0.427998 1.291352 -0.706471 -0.006715 -0.033056 -0.009900 0.035154 -0.009181 0.007785 0.009557 0.000512 -0.045458 -0.022426 0.005615 0.016811 2.308802 2.143101 0.510531 0.405103 2.695953 0.340980 2.087351 0.006061 157 H 9.561355 8.432670 17.467651 0.082583 1.363213 0.11080781E+02 0.11875186E+03 2.081597 1.978284 -1.392099 2.206658 0.991769 4.107130 12.260831 0.431517 1.324458 -0.698492 -0.020889 -0.026500 -0.005209 0.034143 0.012182 -0.003205 0.004974 0.010831 0.001524 -0.015740 0.002663 0.013077 2.159855 1.917791 0.479153 0.154084 2.433531 0.335825 2.128243 0.005152 158 H 9.352242 10.010866 17.664744 0.072029 1.575213 0.13566713E+02 0.15269263E+03 2.266966 2.169679 -1.579053 2.108849 0.990449 4.401597 13.394706 0.418230 1.301211 -0.702727 -0.027119 0.015475 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2.083501 2.174531 -0.530972 0.226925 2.242221 -0.125009 1.833753 0.007808 167 H 3.157587 8.922276 23.167566 0.079999 1.353672 0.11294543E+02 0.12174055E+03 2.074955 2.000732 -1.458566 2.175500 0.990939 4.176537 12.543668 0.427562 1.329047 -0.697210 0.025919 -0.018828 0.004493 0.032350 -0.004563 -0.003992 -0.011371 0.018140 0.010719 -0.018473 0.007839 0.010634 2.112405 2.242182 -0.536780 0.011891 2.132458 -0.114935 1.962575 0.004911 168 H 2.936504 10.503076 23.246403 0.077140 1.890953 0.17506602E+02 0.20832467E+03 2.515810 2.437362 -1.503409 2.145498 0.991745 4.350322 13.260314 0.404481 1.272534 -0.712349 0.023771 0.021081 0.006775 0.032487 0.014378 -0.002946 0.010715 0.029068 0.016635 -0.026964 0.009098 0.017866 2.520386 2.364652 0.601416 0.080430 2.947197 0.113490 2.249308 0.006979 169 H 2.564748 7.708679 25.890071 0.073370 1.186555 0.93716810E+01 0.96341681E+02 1.894713 1.816345 -1.173427 2.301234 0.994059 3.997693 11.698484 0.451335 1.320111 -0.698881 -0.025136 -0.020206 -0.005368 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2.161000 0.991367 3.995393 12.048013 0.429524 1.403305 -0.680781 -0.035936 -0.030291 -0.002834 0.047085 0.010504 0.006328 -0.003254 0.012417 -0.017618 -0.013960 -0.001919 0.015879 2.118983 2.340844 0.672537 -0.146479 2.514461 -0.129400 1.501645 0.002033 184 H 3.415925 15.128283 6.151914 0.117600 1.249924 0.91283331E+01 0.94116471E+02 2.018984 1.837992 -1.525808 2.150812 0.991240 4.081763 12.339854 0.428060 1.387801 -0.683660 -0.025870 0.015009 -0.021090 0.036597 -0.008708 0.013511 0.000667 -0.016691 0.002308 -0.020333 0.005825 0.014508 2.141885 2.879204 -0.351122 0.203244 2.014751 -0.113425 1.531699 0.007437 185 H 7.263534 16.128328 6.561866 0.141133 1.002296 0.68959306E+01 0.66727051E+02 1.798995 1.641025 -1.391494 2.239737 0.992827 3.763461 11.263915 0.432243 1.464431 -0.670070 0.030668 0.026959 -0.004731 0.041106 0.002067 -0.000453 -0.001294 -0.002899 -0.029637 -0.009987 0.002418 0.007570 1.917499 2.252115 0.492553 -0.083293 2.102998 -0.211602 1.397385 -0.001489 186 H 7.764570 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2.073063 2.162005 -0.561622 0.097601 2.600371 -0.221240 1.456811 0.003019 189 H 10.782204 12.104710 6.330611 0.133590 1.070902 0.73450795E+01 0.72223731E+02 1.874282 1.687662 -1.428921 2.208693 0.992291 3.932771 11.876572 0.428368 1.454138 -0.671062 0.021130 0.033521 0.002961 0.039736 0.003815 -0.003551 0.006747 0.004875 -0.035480 -0.015308 0.004867 0.010441 2.012062 1.879282 0.492042 0.011696 2.749087 -0.220925 1.407815 0.001710 190 H 8.546279 11.771362 5.973217 0.114626 1.480946 0.11262204E+02 0.12129206E+03 2.211145 2.009455 -1.357391 2.238657 0.991989 3.941313 11.828209 0.422993 1.344511 -0.695271 -0.025064 0.034975 -0.001426 0.043052 -0.008120 0.014299 0.007457 -0.005066 -0.057823 -0.028096 0.009688 0.018408 2.344478 2.471661 -0.687845 0.208810 2.880573 -0.313366 1.681202 0.004344 191 H 2.324948 8.664452 7.318702 0.125548 1.137118 0.81208785E+01 0.81457167E+02 1.913696 1.746579 -1.498436 2.176232 0.991829 3.924698 11.769065 0.433486 1.408656 -0.679941 0.022308 -0.037537 -0.003970 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2.166222 0.991274 3.941026 11.625192 0.438894 1.285357 -0.707732 0.012842 0.030492 0.030658 0.045107 0.002277 0.004194 0.025710 0.012876 -0.021730 -0.030894 0.008466 0.022428 2.391128 2.097694 0.332140 0.160746 3.188218 0.590665 1.887470 0.007008 195 H 10.591524 10.414530 14.771426 0.274164 0.785172 0.55532414E+01 0.49925247E+02 1.437077 1.407719 -0.994411 2.483932 0.999949 2.772186 7.506553 0.509115 1.338187 -0.698766 0.000454 0.031183 -0.028269 0.042091 0.019639 0.018937 -0.012056 -0.056655 0.023742 -0.047042 0.014613 0.032429 1.440976 1.187846 0.109557 0.102740 1.626427 -0.183385 1.508656 -0.000422 196 H 1.651663 10.075973 26.042489 0.257709 0.818764 0.59709892E+01 0.54849613E+02 1.489996 1.465246 -1.134070 2.403655 0.999107 2.976850 8.239142 0.494507 1.348361 -0.695074 -0.013610 0.028917 0.026646 0.041610 -0.033155 0.007289 0.015557 -0.010163 0.020595 -0.042062 0.009685 0.032376 1.505194 1.336363 -0.190989 0.094823 1.438204 0.193288 1.741016 -0.000650 197 C -0.829828 17.641417 9.544533 -0.049985 24.332530 0.36461001E+03 0.83826193E+04 7.507827 6.420086 -0.484142 1.831406 0.998017 30.317479 92.505724 0.628450 0.423920 -1.036772 -0.047463 0.012946 -0.094092 0.106178 -0.080916 0.025130 0.034774 -0.002852 0.095646 -0.109545 0.042431 0.067114 8.391737 7.866977 -0.146697 2.434270 6.785664 0.549903 10.522571 0.023228 198 C 1.297853 16.763774 8.572210 -0.052900 24.205201 0.36563077E+03 0.84255310E+04 7.539637 6.479666 -0.557334 1.803725 0.998199 30.628619 94.056911 0.617245 0.430620 -1.031053 -0.046761 0.012760 -0.091677 0.103702 0.015255 0.018163 -0.011067 0.139938 0.130698 -0.094626 0.030325 0.064301 8.380414 8.158863 0.213421 0.799303 6.382140 0.331425 10.600239 0.024561 199 C 0.217943 16.500741 9.531393 0.187027 26.758558 0.39517577E+03 0.92177580E+04 8.819109 7.382490 -0.661218 1.818223 0.996155 27.087780 81.727173 0.507720 0.517186 -0.992086 0.012576 0.014137 0.011902 0.022353 0.019455 0.059869 0.015144 0.000315 0.180644 -0.063581 -0.030496 0.094077 10.808060 9.492739 1.153391 2.943400 8.621248 1.270346 14.310193 -0.003171 200 C -0.443982 15.167348 9.399998 -0.056287 25.544425 0.38383508E+03 0.89230609E+04 7.752904 6.579596 -0.470110 1.829129 0.998530 30.580186 93.290835 0.622948 0.422946 -1.039188 -0.046460 -0.011466 -0.094041 0.105516 0.044376 0.060924 -0.026181 -0.085175 0.128192 -0.111400 0.040139 0.071261 8.663664 7.368984 1.018033 1.767880 8.932239 0.616204 9.689771 0.024436 201 C 1.323121 17.388802 11.428737 -0.042775 26.545168 0.31157290E+03 0.68563270E+04 7.969312 5.877420 -0.317324 1.894328 0.998935 28.528367 83.920168 0.669467 0.415762 -1.046514 -0.031872 -0.103788 -0.004464 0.108663 -0.013457 -0.008939 -0.018947 0.080230 0.095071 -0.062482 0.023861 0.038620 10.628278 8.511234 1.339619 5.543833 7.458175 2.162813 15.915426 -0.000630 202 C 10.975790 15.529343 2.225831 -0.047482 23.974627 0.34420549E+03 0.78150874E+04 7.386089 6.175190 -0.448752 1.839955 0.998396 30.296737 92.432455 0.649346 0.415446 -1.040059 0.050186 -0.010406 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0.000116 208 C 8.330385 17.995600 24.223982 -0.155290 38.671363 0.47803556E+03 0.11542374E+05 10.046791 7.324246 0.169405 2.015571 0.999377 30.620237 90.071796 0.602801 0.420821 -1.058289 -0.024758 -0.007534 -0.030895 0.040301 0.003187 0.005933 0.024456 -0.000898 -0.074525 -0.037182 0.010248 0.026934 12.452015 6.093067 1.935771 2.859012 11.040095 -0.645030 20.222883 0.000036 209 C 7.990026 17.800278 22.867986 -0.131006 39.004661 0.48034472E+03 0.11670014E+05 10.232703 7.451496 -0.150886 1.914454 0.999311 31.052631 93.127227 0.581598 0.433476 -1.045266 -0.021684 -0.010086 0.024895 0.034521 -0.011347 0.014589 -0.005083 -0.032674 -0.006585 -0.025839 0.001207 0.024632 12.567441 7.114917 3.160636 3.404988 11.684804 1.716756 18.902602 0.003218 210 C 7.432145 16.573661 22.515847 0.000053 37.823075 0.42145313E+03 0.97978450E+04 9.883518 6.863584 -0.072539 1.990761 0.999138 27.013021 76.358801 0.628551 0.419164 -1.066125 0.015474 0.012634 0.068745 0.071589 -0.022769 -0.001682 0.009837 0.012602 0.023791 -0.028888 0.005556 0.023332 12.696792 7.351475 2.905785 4.694745 10.817076 1.775553 19.921827 0.000064 211 C 7.154114 15.469445 23.309473 -0.098953 34.454616 0.42383852E+03 0.98909935E+04 9.200187 6.869578 0.114717 2.014874 0.999621 28.837814 82.317511 0.628602 0.417533 -1.064599 -0.002168 -0.001724 0.000427 0.002803 -0.007026 0.000125 -0.002644 -0.005735 0.002588 -0.008234 0.000336 0.007898 10.915135 6.402949 2.507779 3.167603 10.250626 1.452484 16.091832 -0.000022 212 C 7.557905 15.886130 24.597144 -0.139319 38.446307 0.44890536E+03 0.10651649E+05 9.879139 7.040222 0.109889 1.991231 0.999772 30.283370 87.813130 0.623440 0.414047 -1.064419 -0.003955 0.030663 -0.057140 0.064968 0.002698 -0.015647 -0.050190 -0.035393 0.029683 -0.043428 -0.020038 0.063466 12.311909 7.203790 2.905342 4.799436 10.016301 3.286993 19.715636 0.000214 213 C 6.965590 16.422612 21.149339 0.581769 25.426242 0.26498165E+03 0.56024515E+04 8.152180 5.847962 -0.230580 1.973238 0.999188 23.329853 67.378866 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0.10983634E+05 10.019376 7.293127 -0.082349 1.960929 0.998159 29.539967 86.864626 0.588934 0.434586 -1.048484 0.006390 0.000121 0.004023 0.007551 0.013152 0.004639 0.014503 -0.001197 0.070393 -0.025941 -0.004732 0.030673 12.229665 15.634555 -1.853849 -0.821805 15.324518 -2.652885 5.729921 0.000204 225 C 7.950666 7.101881 20.891805 -0.007681 33.178442 0.37957442E+03 0.86974653E+04 9.300590 6.720692 -0.087309 1.988327 0.997981 27.456660 80.052819 0.599029 0.446234 -1.037376 -0.022434 -0.007354 0.015651 0.028325 0.010631 0.016784 -0.001466 0.003663 0.052307 -0.023525 -0.002837 0.026363 11.265320 13.534022 0.891091 -1.269441 14.782115 -2.585967 5.479824 0.002902 226 C 6.057571 10.214000 20.029854 0.079366 36.151930 0.37972709E+03 0.85644160E+04 9.437068 6.445616 0.083949 2.043088 0.999167 25.699842 70.573652 0.661898 0.410288 -1.076386 -0.008862 0.001109 0.003130 0.009464 -0.006500 -0.002172 0.001093 0.026812 -0.002592 -0.014492 -0.001177 0.015668 12.176769 12.768495 -1.189768 0.923733 18.141581 -3.694051 5.620233 0.001574 227 C 6.711779 12.443267 19.343972 -0.044400 36.315245 0.43812259E+03 0.10343489E+05 9.763231 7.120215 0.004029 1.998861 0.998541 28.431829 82.514812 0.597878 0.433932 -1.050922 -0.012590 0.001503 0.021658 0.025097 0.011176 0.018913 0.000642 -0.020638 0.061792 -0.031327 0.002562 0.028765 12.027058 12.870794 -0.467933 0.989796 17.501584 -2.786275 5.708796 0.002863 228 C 7.007849 11.125500 19.880063 -0.172914 39.438989 0.46922012E+03 0.11296641E+05 10.173966 7.283723 -0.083341 1.938851 0.999013 30.719033 90.747515 0.600029 0.423996 -1.054458 -0.006240 0.023850 0.012741 0.027750 -0.031210 0.028300 0.016645 -0.038899 0.085713 -0.062845 0.022457 0.040389 12.572162 13.392782 0.103330 0.572259 18.464464 -3.250628 5.859241 0.007167 229 C 4.743093 10.562974 19.648808 -0.131807 37.828341 0.44148219E+03 0.10496066E+05 10.064482 7.193074 -0.177020 1.929997 0.998257 29.603508 87.663450 0.586200 0.439488 -1.042261 0.005300 -0.004693 0.007753 0.010499 0.009802 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1.929357 0.998696 30.058690 88.679291 0.597745 0.430177 -1.049361 0.008506 -0.008104 0.012263 0.016983 -0.035184 -0.011478 0.030326 0.022701 0.108412 -0.058732 0.000896 0.057836 12.317119 17.812543 1.540217 0.965721 13.853469 -1.245964 5.285344 0.004938 233 C 0.117101 15.888734 19.430693 0.097381 36.007185 0.38537017E+03 0.87136229E+04 9.448568 6.515478 0.144548 2.070227 0.999217 25.373266 69.499112 0.655752 0.413091 -1.075810 -0.004308 0.001380 -0.001907 0.004909 -0.009833 -0.005028 0.012094 -0.012272 -0.025004 -0.014287 -0.007170 0.021458 12.118378 19.152350 1.396856 2.255738 11.962880 -1.220275 5.239904 0.002539 234 C 0.912184 14.802748 19.840645 -0.159601 38.299983 0.46067392E+03 0.11048267E+05 10.066091 7.281688 -0.074978 1.954209 0.998623 30.082913 88.913569 0.591703 0.431620 -1.048988 0.000292 0.001660 -0.018473 0.018550 0.018310 -0.026611 0.042005 0.009467 0.032934 -0.059381 0.013077 0.046305 12.247528 17.104118 0.502557 1.928358 14.055096 -1.992883 5.583370 0.005165 235 C 2.222330 15.013695 20.079784 -0.015387 32.392320 0.37293966E+03 0.85251388E+04 9.145324 6.644799 -0.099974 1.977993 0.998014 27.864892 81.686433 0.603513 0.443973 -1.036587 0.002641 0.029315 -0.024033 0.038000 -0.009260 0.010278 0.033681 -0.008116 0.047551 -0.036611 -0.004616 0.041227 11.030352 15.445706 1.857835 1.244258 12.643981 -1.394626 5.001370 0.004656 236 C 9.586354 16.646581 18.855182 -0.037207 31.748743 0.38712065E+03 0.88773642E+04 8.934719 6.703370 0.054370 2.030382 0.998368 27.446968 78.982259 0.613617 0.435283 -1.048164 0.005452 -0.015307 -0.012390 0.020434 -0.001660 -0.008797 -0.022784 -0.013267 0.090216 -0.026216 -0.015282 0.041499 10.612445 15.412508 0.024768 1.313061 11.074519 1.952135 5.350310 0.003379 237 C 10.908944 16.771586 19.259879 -0.138873 36.334123 0.44123855E+03 0.10456549E+05 9.647690 7.063550 -0.027244 1.970970 0.999043 29.637108 86.744070 0.609519 0.424037 -1.054874 0.002002 -0.001268 -0.015143 0.015327 0.029276 -0.003089 -0.038047 0.012546 0.083331 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0.39517587E+03 0.92177608E+04 8.819109 7.382490 -0.661218 1.818223 0.996155 27.087780 81.727170 0.507720 0.517186 -0.992086 0.012576 0.014137 -0.011902 0.022353 0.019456 -0.059869 -0.015144 0.000316 0.180644 -0.063581 -0.030496 0.094077 10.808061 9.492737 1.153387 -2.943399 8.621247 -1.270349 14.310197 -0.003172 244 C 0.448981 2.145930 3.739502 -0.056287 25.544435 0.38383533E+03 0.89230665E+04 7.752905 6.579598 -0.470108 1.829129 0.998530 30.580171 93.290732 0.622948 0.422946 -1.039188 -0.046460 -0.011466 0.094041 0.105516 0.044376 -0.060924 0.026181 -0.085174 0.128191 -0.111399 0.040139 0.071260 8.663665 7.368982 1.018033 -1.767886 8.932244 -0.616207 9.689770 0.024431 245 C 2.216084 4.367384 1.710763 -0.042775 26.545168 0.31157291E+03 0.68563273E+04 7.969311 5.877420 -0.317324 1.894328 0.998935 28.528368 83.920172 0.669467 0.415762 -1.046514 -0.031872 -0.103788 0.004464 0.108663 -0.013457 0.008939 0.018947 0.080230 0.095071 -0.062482 0.023861 0.038620 10.628278 8.511233 1.339618 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38.199602 0.42994518E+03 0.10041375E+05 10.135798 7.010065 -0.194659 1.949258 0.999294 26.622841 75.334477 0.611876 0.428610 -1.060610 -0.017395 -0.008597 0.001720 0.019479 0.014466 -0.032049 0.006040 0.002182 0.044001 -0.037540 -0.000684 0.038224 14.044959 11.520619 -1.591439 -6.215880 6.399103 -0.824557 24.215156 0.000261 263 C 2.481761 4.505411 25.419677 -0.178775 37.783437 0.48005017E+03 0.11563968E+05 9.764474 7.268713 0.168897 2.007221 0.999840 30.781427 89.444936 0.616064 0.412724 -1.067050 0.019066 -0.016981 -0.016381 0.030335 -0.026715 0.005172 -0.014229 0.074339 -0.040994 -0.043827 -0.010085 0.053912 12.173577 9.040388 -2.247036 -2.750214 6.810134 0.148805 20.670208 0.000028 264 C 3.160435 4.161645 24.221354 -0.121174 37.378906 0.49585841E+03 0.12074578E+05 9.832620 7.490955 -0.035871 1.944474 0.999587 30.773996 90.706858 0.592712 0.424373 -1.056784 0.007091 -0.009991 0.020384 0.023782 -0.001639 0.014688 0.007493 0.035736 0.044252 -0.027143 -0.000727 0.027870 11.904786 10.960741 -3.003741 -3.497032 6.850330 1.533010 17.903287 0.001250 265 C 4.794559 19.709218 18.137766 -0.041591 33.444852 0.39063208E+03 0.89852514E+04 9.229138 6.717428 0.095282 2.035910 0.998646 27.824571 80.398953 0.614716 0.433181 -1.048602 0.029709 0.002467 -0.002838 0.029946 0.005236 -0.012621 0.008120 -0.015520 0.106033 -0.030251 -0.008611 0.038862 11.154326 12.567955 -1.065345 1.022440 15.303487 2.763800 5.591535 0.003824 266 C 4.502776 20.964483 18.552974 -0.164476 38.426482 0.44136500E+03 0.10484840E+05 10.041016 7.103090 -0.108535 1.938893 0.998950 30.167312 89.081988 0.601470 0.428675 -1.049547 0.007484 -0.006507 0.008676 0.013177 -0.036621 -0.025235 -0.024750 -0.023934 0.121561 -0.069887 0.017567 0.052320 12.337210 13.466453 -0.339204 1.302664 17.396070 3.636387 6.149107 0.006512 267 C 5.448764 21.823897 18.957671 0.088184 36.551895 0.38253840E+03 0.86350988E+04 9.504472 6.466018 0.111239 2.052851 0.999182 25.568429 70.013070 0.662039 0.409855 -1.077748 -0.003319 -0.004502 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9.437068 6.445616 0.083949 2.043088 0.999167 25.699846 70.573662 0.661899 0.410288 -1.076386 -0.008862 0.001109 -0.003130 0.009464 -0.006500 0.002171 -0.001093 0.026812 -0.002593 -0.014491 -0.001177 0.015668 12.176770 12.768490 -1.189765 -0.923731 18.141588 3.694053 5.620233 0.001570 271 C 5.818816 25.464685 20.074528 -0.044400 36.315272 0.43812294E+03 0.10343500E+05 9.763238 7.120219 0.004028 1.998860 0.998541 28.431840 82.514868 0.597878 0.433932 -1.050921 -0.012590 0.001503 -0.021658 0.025097 0.011176 -0.018913 -0.000642 -0.020638 0.061793 -0.031327 0.002562 0.028765 12.027067 12.870798 -0.467935 -0.989797 17.501605 2.786279 5.708800 0.002859 272 C 6.114886 24.146918 19.538437 -0.172914 39.439011 0.46922036E+03 0.11296648E+05 10.173970 7.283725 -0.083343 1.938850 0.999013 30.719047 90.747569 0.600029 0.423996 -1.054458 -0.006240 0.023850 -0.012741 0.027750 -0.031210 -0.028301 -0.016645 -0.038899 0.085713 -0.062846 0.022457 0.040389 12.572168 13.392782 0.103330 -0.572259 18.464478 3.250631 5.859243 0.007162 273 C 3.850130 23.584392 19.769692 -0.131808 37.828336 0.44148216E+03 0.10496065E+05 10.064479 7.193072 -0.177020 1.929997 0.998257 29.603508 87.663426 0.586200 0.439488 -1.042261 0.005300 -0.004693 -0.007753 0.010499 0.009802 0.021860 -0.013605 0.004313 0.070631 -0.032751 -0.002987 0.035738 12.414604 15.245757 -1.717080 -1.242005 15.972263 3.539084 6.025793 0.000753 274 C 3.562097 24.784967 20.219063 -0.045575 34.451041 0.38162618E+03 0.87392603E+04 9.407949 6.636617 0.068240 2.027124 0.999013 27.823041 80.583319 0.617992 0.432799 -1.047369 0.026117 0.016083 0.002628 0.030784 0.006504 0.008363 0.007862 0.005202 0.008758 -0.009367 -0.006335 0.015702 11.682257 13.018834 1.255840 -0.349624 16.433940 3.387115 5.593995 0.002896 275 C 2.976711 4.242378 19.874808 0.012108 31.792652 0.37085764E+03 0.84361081E+04 8.990842 6.594191 -0.101494 1.983288 0.998192 27.239500 78.752105 0.612384 0.439690 -1.042746 0.014216 -0.020773 0.001771 0.025234 -0.001984 0.004104 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20.158621 -0.138873 36.334068 0.44123781E+03 0.10456526E+05 9.647678 7.063544 -0.027238 1.970972 0.999043 29.637077 86.743920 0.609519 0.424037 -1.054875 0.002002 -0.001268 0.015143 0.015327 0.029276 0.003089 0.038046 0.012545 0.083330 -0.054394 0.000492 0.053901 11.629847 16.852596 -1.009142 -1.201431 12.627347 -1.853910 5.409599 0.009282 282 C 12.649994 2.674599 20.334690 0.101714 33.923033 0.35523195E+03 0.78934474E+04 9.117608 6.281232 0.073730 2.054724 0.999398 25.053159 68.682948 0.661824 0.416494 -1.070457 0.004935 -0.004225 -0.004047 0.007654 -0.005675 0.003137 0.025916 -0.022243 0.024344 -0.023220 -0.010353 0.033574 11.590812 17.828673 0.768825 -2.005191 11.767495 -1.877933 5.176267 0.005431 283 C 12.160307 1.580800 20.831363 -0.154818 35.993354 0.42332529E+03 0.99530465E+04 9.598352 6.949704 -0.149908 1.926576 0.999166 29.875084 87.797236 0.608884 0.427848 -1.049935 -0.005341 0.009042 0.000183 0.010503 -0.047753 0.013320 0.003640 0.047618 0.153628 -0.079749 0.024551 0.055198 11.555340 15.598834 1.040759 -2.563249 13.416142 -1.984441 5.651044 0.004835 284 C 10.862967 1.450586 21.257083 -0.061565 33.612565 0.38814443E+03 0.89057295E+04 9.155235 6.629138 0.000658 1.995474 0.998565 28.170315 81.056583 0.628750 0.424573 -1.054830 -0.004203 0.034446 0.017765 0.038984 0.003549 -0.006156 -0.027057 0.066768 0.082787 -0.055974 0.017107 0.038867 11.065500 15.369552 -1.479746 -1.597153 12.284312 -2.052627 5.542635 0.010209 285 C 11.252939 21.422837 22.684033 -0.049985 24.332559 0.36461059E+03 0.83826334E+04 7.507833 6.420094 -0.484143 1.831406 0.998017 30.317459 92.505577 0.628449 0.423921 -1.036772 0.047463 -0.012947 -0.094092 0.106177 -0.080916 -0.025129 -0.034774 -0.002850 0.095646 -0.109545 0.042430 0.067115 8.391744 7.866983 -0.146701 -2.434284 6.785673 -0.549904 10.522578 0.023220 286 C 9.125258 22.300480 21.711710 -0.052900 24.205203 0.36563084E+03 0.84255333E+04 7.539638 6.479667 -0.557335 1.803725 0.998199 30.628628 94.056952 0.617245 0.430620 -1.031053 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0.68563269E+04 7.969312 5.877420 -0.317324 1.894328 0.998935 28.528369 83.920182 0.669467 0.415762 -1.046514 0.031872 0.103788 -0.004464 0.108663 -0.013457 0.008939 0.018947 0.080230 0.095071 -0.062482 0.023862 0.038620 10.628278 8.511229 1.339618 -5.543829 7.458176 -2.162813 15.915430 -0.000632 290 C -0.552679 23.534911 15.365331 -0.047482 23.974642 0.34420584E+03 0.78150948E+04 7.386087 6.175191 -0.448747 1.839956 0.998396 30.296706 92.432252 0.649346 0.415445 -1.040060 -0.050185 0.010406 0.094740 0.107715 -0.080241 -0.033787 -0.036276 -0.011885 0.095441 -0.113230 0.047973 0.065258 8.189479 7.511851 -0.986446 -1.891316 6.831624 0.094395 10.224962 0.021937 291 C -0.110733 21.045216 15.617610 -0.063062 25.492425 0.39408709E+03 0.92248848E+04 7.769407 6.705839 -0.473876 1.828482 0.997911 30.820987 94.448447 0.611494 0.427903 -1.035837 -0.048726 -0.005839 0.102849 0.113957 0.050865 -0.066022 0.027392 -0.072591 0.062127 -0.111335 0.049435 0.061900 8.669782 7.569424 0.207149 -2.565846 7.367599 0.292608 11.072324 0.023682 292 C 0.516653 22.461946 15.346936 0.181687 29.372829 0.41885168E+03 0.98732816E+04 9.029459 7.325536 -0.621715 1.830565 0.995936 26.937043 80.631704 0.540823 0.480452 -1.014611 0.021352 -0.007320 -0.022013 0.031529 -0.027838 -0.049966 0.004846 0.020999 0.122374 -0.058554 -0.016350 0.074904 11.302256 9.719985 -0.889347 -3.542936 7.784153 0.900613 16.402631 -0.003906 293 C 1.591677 22.662476 16.353422 -0.066621 24.368378 0.37385787E+03 0.86568390E+04 7.526982 6.510194 -0.489948 1.821503 0.998407 30.873094 94.810154 0.622215 0.425121 -1.035128 -0.041675 -0.014799 0.100220 0.109544 0.025153 -0.020472 0.011898 0.148499 0.157997 -0.106176 0.034877 0.071298 8.315459 7.674923 0.151060 -0.561976 6.190088 0.582791 11.081367 0.023243 294 C 1.999242 21.667640 13.481127 -0.032273 27.055780 0.32294028E+03 0.71344808E+04 8.035240 5.982882 -0.169722 1.955891 0.998759 27.669096 80.225070 0.667016 0.415652 -1.051856 -0.064942 0.061968 0.011583 0.090508 0.007878 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2.865206 23.178124 11.457644 -0.139319 38.446307 0.44890536E+03 0.10651649E+05 9.879139 7.040222 0.109889 1.991231 0.999772 30.283372 87.813133 0.623440 0.414047 -1.064419 0.003955 -0.030663 -0.057140 0.064968 0.002698 0.015647 0.050190 -0.035393 0.029683 -0.043428 -0.020038 0.063466 12.311908 7.203790 2.905344 -4.799436 10.016303 -3.286995 19.715631 0.000215 301 C 3.457521 22.641642 8.009839 0.581769 25.426236 0.26498157E+03 0.56024496E+04 8.152179 5.847962 -0.230579 1.973239 0.999188 23.329848 67.378848 0.598576 0.483977 -1.007010 0.036731 0.008102 -0.047038 0.060227 -0.007558 0.065027 0.005554 0.102173 -0.228552 -0.099383 -0.012531 0.111914 10.248182 6.379174 0.863209 -4.084059 8.675852 -1.117608 15.689519 0.000086 302 C 6.125331 22.829150 3.174503 0.578332 25.791312 0.26540359E+03 0.55952472E+04 8.145850 5.795776 -0.149934 1.994609 0.999478 23.221288 66.256166 0.612133 0.474622 -1.015256 -0.011682 0.014382 0.042799 0.046638 0.053613 0.041088 0.007756 -0.105452 -0.217176 -0.096227 -0.018132 0.114359 10.497898 10.043347 -2.335986 -4.291512 5.785103 1.471643 15.665243 -0.000005 303 C 6.854806 22.508823 1.920995 -0.020177 40.430234 0.45683138E+03 0.10796453E+05 10.263464 7.107312 -0.048188 1.988561 0.999066 27.532218 77.525998 0.625021 0.414654 -1.072977 0.019395 -0.012584 -0.035241 0.042148 -0.006741 0.002251 0.003199 0.015020 -0.029848 -0.012056 -0.003048 0.015104 13.704742 11.830817 -3.012257 -5.687017 6.674295 1.944803 22.609113 0.000225 304 C 6.327755 22.743209 0.651719 -0.091648 36.047636 0.44451416E+03 0.10516275E+05 9.552612 7.067269 -0.027368 1.959226 0.999547 29.553911 85.430675 0.614442 0.421356 -1.060306 0.023454 -0.014786 -0.008407 0.028972 -0.020217 -0.000176 -0.005684 0.030654 -0.047688 -0.021927 -0.011506 0.033433 11.711793 10.058638 -2.405738 -3.548848 6.081217 1.099890 18.995523 -0.000053 305 C 7.047342 22.376005 25.729769 -0.166536 35.137425 0.45832317E+03 0.10913888E+05 9.321229 7.127984 0.106932 1.995025 0.999581 30.188536 87.227911 0.618736 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0.49585812E+03 0.12074569E+05 9.832617 7.490952 -0.035870 1.944474 0.999587 30.773987 90.706818 0.592712 0.424373 -1.056785 -0.007091 0.009991 -0.020384 0.023782 -0.001638 0.014688 0.007493 0.035736 0.044251 -0.027143 -0.000727 0.027870 11.904782 10.960736 -3.003739 -3.497033 6.850328 1.533010 17.903283 0.001250 309 C 6.521515 6.333618 8.141234 -0.041591 33.444830 0.39063179E+03 0.89852431E+04 9.229135 6.717426 0.095282 2.035910 0.998646 27.824559 80.398915 0.614716 0.433181 -1.048602 -0.029708 -0.002467 0.002837 0.029945 0.005236 -0.012621 0.008120 -0.015520 0.106033 -0.030251 -0.008611 0.038862 11.154322 12.567955 -1.065344 1.022440 15.303477 2.763798 5.591533 0.003831 310 C 6.813298 5.078353 7.726026 -0.164476 38.426451 0.44136463E+03 0.10484829E+05 10.041011 7.103088 -0.108533 1.938894 0.998950 30.167293 89.081920 0.601470 0.428675 -1.049547 -0.007483 0.006507 -0.008676 0.013177 -0.036621 -0.025235 -0.024750 -0.023934 0.121560 -0.069887 0.017567 0.052320 12.337204 13.466450 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319 C 8.339363 21.800458 6.404192 0.012107 31.792653 0.37085764E+03 0.84361083E+04 8.990843 6.594192 -0.101495 1.983288 0.998192 27.239500 78.752109 0.612384 0.439691 -1.042746 -0.014216 0.020773 -0.001771 0.025234 -0.001984 0.004104 -0.038004 0.012579 0.081367 -0.041042 -0.007640 0.048682 10.839682 15.512996 -0.001675 -1.080402 11.631249 1.731954 5.374801 0.005197 320 C 9.666600 21.972341 6.180821 -0.163611 38.186873 0.44742885E+03 0.10657768E+05 10.022799 7.164242 -0.150289 1.929357 0.998696 30.058689 88.679303 0.597745 0.430178 -1.049361 -0.008506 0.008104 0.012263 0.016983 -0.035184 0.011478 -0.030326 0.022701 0.108411 -0.058731 0.000896 0.057835 12.317121 17.812545 1.540218 -0.965721 13.853472 1.245964 5.285345 0.004941 321 C 10.306010 23.175520 6.291193 0.097381 36.007194 0.38537027E+03 0.87136260E+04 9.448571 6.515480 0.144547 2.070227 0.999217 25.373269 69.499133 0.655752 0.413091 -1.075810 0.004308 -0.001380 -0.001907 0.004909 -0.009833 0.005028 -0.012094 -0.012272 -0.025004 -0.014287 -0.007170 0.021458 12.118383 19.152358 1.396860 -2.255739 11.962884 1.220275 5.239906 0.002540 322 C 9.510927 24.261506 6.701145 -0.159601 38.299961 0.46067364E+03 0.11048259E+05 10.066088 7.281686 -0.074976 1.954210 0.998623 30.082901 88.913529 0.591703 0.431620 -1.048988 -0.000292 -0.001660 -0.018473 0.018550 0.018309 0.026611 -0.042005 0.009466 0.032934 -0.059381 0.013077 0.046304 12.247524 17.104111 0.502558 -1.928357 14.055091 1.992882 5.583368 0.005167 323 C 8.200781 24.050559 6.940284 -0.015388 32.392322 0.37293970E+03 0.85251406E+04 9.145328 6.644802 -0.099972 1.977993 0.998014 27.864888 81.686440 0.603513 0.443973 -1.036587 -0.002641 -0.029315 -0.024033 0.037999 -0.009260 -0.010278 -0.033681 -0.008116 0.047550 -0.036611 -0.004616 0.041227 11.030357 15.445713 1.857838 -1.244259 12.643986 1.394626 5.001371 0.004658 324 C 0.836757 22.417673 5.715682 -0.037206 31.748717 0.38712033E+03 0.88773545E+04 8.934712 6.703366 0.054372 2.030383 0.998368 27.446953 78.982188 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35.993307 0.42332466E+03 0.99530273E+04 9.598341 6.949697 -0.149905 1.926577 0.999166 29.875059 87.797122 0.608885 0.427848 -1.049936 0.005342 -0.009042 -0.000183 0.010503 -0.047753 0.013320 0.003640 0.047617 0.153628 -0.079748 0.024551 0.055198 11.555327 15.598814 1.040754 -2.563245 13.416128 -1.984438 5.651039 0.004838 328 C 0.453107 24.592250 5.021917 -0.061565 33.612546 0.38814418E+03 0.89057218E+04 9.155231 6.629136 0.000660 1.995475 0.998565 28.170301 81.056522 0.628750 0.424573 -1.054830 0.004203 -0.034445 -0.017764 0.038984 0.003549 -0.006156 -0.027057 0.066767 0.082787 -0.055974 0.017106 0.038867 11.065495 15.369544 -1.479748 -1.597152 12.284307 -2.052625 5.542633 0.010212 329 C 12.145902 8.401419 16.734467 -0.049985 24.332487 0.36460914E+03 0.83825961E+04 7.507816 6.420074 -0.484142 1.831406 0.998017 30.317483 92.505787 0.628451 0.423920 -1.036772 0.047463 -0.012946 0.094092 0.106178 -0.080915 0.025130 0.034774 -0.002853 0.095647 -0.109545 0.042432 0.067114 8.391725 7.866964 -0.146693 2.434251 6.785651 0.549900 10.522558 0.023229 330 C 10.018221 9.279062 17.706790 -0.052900 24.205198 0.36563068E+03 0.84255282E+04 7.539636 6.479665 -0.557332 1.803725 0.998199 30.628612 94.056876 0.617245 0.430620 -1.031053 0.046761 -0.012760 0.091677 0.103702 0.015255 0.018163 -0.011067 0.139937 0.130698 -0.094626 0.030325 0.064301 8.380413 8.158863 0.213420 0.799302 6.382138 0.331426 10.600239 0.024560 331 C 11.098131 9.542095 16.747607 0.187027 26.758558 0.39517580E+03 0.92177589E+04 8.819110 7.382490 -0.661218 1.818223 0.996155 27.087782 81.727181 0.507720 0.517186 -0.992086 -0.012576 -0.014137 -0.011902 0.022353 0.019456 0.059869 0.015144 0.000315 0.180644 -0.063581 -0.030496 0.094077 10.808060 9.492743 1.153389 2.943395 8.621248 1.270349 14.310190 -0.003172 332 C 11.760056 10.875488 16.879002 -0.056287 25.544424 0.38383508E+03 0.89230613E+04 7.752903 6.579595 -0.470110 1.829129 0.998530 30.580193 93.290865 0.622948 0.422946 -1.039188 0.046460 0.011466 0.094041 0.105516 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25.937373 -0.032273 27.055761 0.32294006E+03 0.71344749E+04 8.035233 5.982877 -0.169722 1.955891 0.998759 27.669099 80.225084 0.667016 0.415652 -1.051856 -0.064943 0.061968 -0.011583 0.090508 0.007878 0.025934 -0.011154 0.001006 0.110605 -0.036167 -0.011878 0.048046 10.534905 7.702577 -0.794841 4.343090 6.791990 -0.761964 17.110149 -0.000665 339 C 3.192966 9.036864 1.077439 0.104610 41.335520 0.41478515E+03 0.95878609E+04 10.603861 6.845041 -0.138580 1.970649 0.999248 26.206974 73.452664 0.625529 0.423604 -1.065162 -0.009442 0.006991 -0.044230 0.045764 -0.010446 0.024170 -0.013131 0.003803 0.061546 -0.023164 -0.016393 0.039557 15.307998 7.894454 2.015014 6.754684 9.780364 1.531797 28.249176 0.000120 340 C 2.985689 8.047236 2.055018 -0.155290 38.671369 0.47803568E+03 0.11542378E+05 10.046791 7.324247 0.169405 2.015571 0.999377 30.620240 90.071806 0.602801 0.420821 -1.058289 0.024757 0.007534 0.030895 0.040301 0.003187 0.005933 0.024456 -0.000898 -0.074525 -0.037182 0.010248 0.026934 12.452016 6.093067 1.935771 2.859012 11.040095 -0.645031 20.222884 0.000044 341 C 3.326048 8.242558 3.411014 -0.131006 39.004633 0.48034433E+03 0.11670002E+05 10.232697 7.451492 -0.150885 1.914455 0.999311 31.052616 93.127157 0.581598 0.433476 -1.045266 0.021684 0.010086 -0.024895 0.034521 -0.011347 0.014589 -0.005083 -0.032674 -0.006585 -0.025839 0.001207 0.024632 12.567433 7.114913 3.160633 3.404986 11.684796 1.716754 18.902590 0.003228 342 C 3.883929 9.469175 3.763153 0.000053 37.823069 0.42145310E+03 0.97978436E+04 9.883515 6.863583 -0.072539 1.990761 0.999138 27.013019 76.358779 0.628552 0.419164 -1.066126 -0.015475 -0.012634 -0.068745 0.071589 -0.022769 -0.001682 0.009837 0.012602 0.023791 -0.028888 0.005556 0.023332 12.696788 7.351473 2.905783 4.694744 10.817071 1.775552 19.921821 0.000069 343 C 4.161960 10.573391 2.969527 -0.098953 34.454597 0.42383826E+03 0.98909852E+04 9.200182 6.869574 0.114717 2.014874 0.999621 28.837807 82.317462 0.628602 0.417533 -1.064599 0.002168 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18.995493 -0.000035 349 C 7.940305 9.354587 13.688731 -0.166536 35.137420 0.45832307E+03 0.10913886E+05 9.321227 7.127983 0.106931 1.995025 0.999581 30.188539 87.227925 0.618736 0.415712 -1.065088 -0.024403 0.012278 -0.022118 0.035149 -0.003490 -0.011247 0.007318 0.042947 0.096089 -0.038377 0.001351 0.037026 11.171030 11.062222 -2.604392 4.067333 5.975087 -1.230145 16.475782 0.000351 350 C 9.160383 8.758206 13.549452 0.103094 38.199601 0.42994521E+03 0.10041375E+05 10.135797 7.010065 -0.194659 1.949258 0.999294 26.622841 75.334468 0.611876 0.428610 -1.060610 0.017395 0.008597 0.001720 0.019479 0.014466 0.032049 -0.006040 0.002182 0.044001 -0.037540 -0.000685 0.038224 14.044956 11.520616 -1.591438 6.215876 6.399102 0.824559 24.215151 0.000261 351 C 9.727276 8.516007 12.280177 -0.178775 37.783418 0.48004988E+03 0.11563959E+05 9.764469 7.268710 0.168898 2.007221 0.999840 30.781419 89.444895 0.616065 0.412724 -1.067050 -0.019066 0.016981 -0.016381 0.030335 -0.026715 -0.005172 0.014229 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0.387121 -1.104885 0.057086 -0.003704 0.119192 0.132209 0.024119 0.059201 -0.015733 0.204577 0.497907 -0.189562 0.002553 0.187009 13.483794 11.410214 -0.301876 4.939430 8.940287 -0.646712 20.100883 -0.003901 471 O 0.122303 7.922231 22.528987 -0.638227 51.371031 0.91174284E+03 0.25334077E+05 11.561701 9.728212 -0.645613 1.782993 0.998429 32.882659 96.895588 0.566302 0.389247 -1.101989 0.050718 -0.015274 0.125383 0.136112 0.072044 0.129362 -0.022022 -0.100515 0.311980 -0.193531 0.026368 0.167163 13.664628 12.298741 -0.425157 7.013718 8.074054 0.035269 20.621090 -0.006161 472 O -0.272353 10.562974 22.794405 -0.634624 51.959590 0.88624307E+03 0.24457416E+05 11.671280 9.602638 -0.627350 1.793215 0.998375 32.571493 95.725975 0.568838 0.390175 -1.101067 0.046297 0.019430 0.135779 0.144765 -0.102213 0.099173 0.041115 -0.001441 0.341204 -0.192105 0.032829 0.159277 13.781902 11.359316 -0.000791 6.759845 8.143045 -0.663893 21.843346 -0.004793 473 O 4.502560 8.682682 5.928542 -0.641036 39.945161 0.64008326E+03 0.16154150E+05 9.445952 7.981270 0.040351 2.037638 0.995366 29.668289 81.228616 0.650309 0.373198 -1.122342 -0.010710 -0.003080 -0.056160 0.057255 -0.021024 -0.030712 -0.060111 0.073429 -0.047187 -0.092347 0.034507 0.057840 10.736737 8.197127 -0.512552 2.676228 11.081515 -3.814638 12.931569 0.000354 474 O 4.549191 10.849445 5.600055 -0.702656 44.056104 0.73224638E+03 0.19008563E+05 9.981951 8.400279 0.116482 2.041211 0.997527 30.856861 84.174227 0.652909 0.361378 -1.137575 -0.019390 0.001785 -0.057222 0.060444 0.009264 -0.029723 0.066092 -0.035451 -0.180281 -0.099937 0.020482 0.079455 11.659914 8.203055 1.936671 2.392708 15.226911 4.654729 11.549776 -0.000130 475 O 7.511933 9.487405 8.835000 -0.677531 44.425724 0.72183175E+03 0.18713486E+05 10.096703 8.434466 0.110775 2.048491 0.996118 30.354775 83.363382 0.639259 0.369582 -1.128654 0.037220 0.011450 0.052573 0.065424 0.034167 -0.047840 0.016497 -0.081449 0.093181 -0.089862 0.037587 0.052275 11.615192 9.581853 -0.807109 -0.765501 7.450312 0.058793 17.813411 -0.000590 476 O 5.851574 10.294733 10.028066 -0.609143 35.317691 0.54085679E+03 0.13058077E+05 8.615649 7.220627 0.212808 2.098134 0.995992 28.800381 76.567880 0.701795 0.361492 -1.133828 0.009185 -0.005160 0.042145 0.043442 0.010607 0.002232 -0.015834 0.016330 -0.309206 -0.104830 0.039754 0.065076 9.966746 13.042853 -3.119621 3.153145 7.460495 -0.940638 9.396890 0.000314 477 O 3.429620 10.648916 8.359350 -0.575040 41.750850 0.56786470E+03 0.13807857E+05 9.620523 7.405546 0.378511 2.153651 0.997810 28.262841 74.165164 0.695543 0.362160 -1.139077 -0.112932 -0.002073 0.023155 0.115300 0.029169 0.075738 -0.020079 0.275133 -0.076072 -0.136344 -0.043429 0.179773 11.972081 21.884754 -0.556806 2.338931 7.291556 0.095398 6.739933 0.002665 478 O 4.035214 20.961879 4.485825 -0.558093 37.003801 0.54106108E+03 0.13019922E+05 8.887961 7.251147 0.495990 2.193047 0.998520 28.130175 73.838439 0.698467 0.364417 -1.135398 0.007470 -0.106868 -0.027487 0.110599 -0.052514 0.024729 -0.087369 -0.252185 -0.020950 -0.133623 -0.049580 0.183203 10.414524 7.157997 -1.149279 -0.278302 17.254569 -2.173171 6.831006 0.001156 479 O 7.208389 9.672309 6.031031 -0.589135 41.704747 0.59561519E+03 0.14659328E+05 9.615392 7.578711 0.430758 2.154465 0.998980 28.955763 76.495479 0.688179 0.361623 -1.139272 0.101081 -0.000533 -0.041927 0.109433 0.038398 0.057173 0.026405 0.347046 -0.148653 -0.157058 -0.058918 0.215976 11.876007 21.814365 1.558982 2.832177 6.659133 0.245229 7.154523 0.000925 480 O 6.226640 12.162004 7.796979 -0.557167 42.844875 0.56892854E+03 0.13847659E+05 9.821256 7.439522 0.366381 2.153554 0.997754 28.058219 73.795071 0.689801 0.364807 -1.136392 -0.008044 0.120444 -0.004591 0.120799 -0.065212 0.023138 -0.078142 -0.205319 0.010925 -0.123443 -0.038350 0.161793 12.475629 7.824432 -1.872158 1.071435 21.870657 -4.963583 7.731799 0.001363 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 43.466779 The total net atomic charge of the unit cell is -0.000008 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= 669236 The rms potential error without charges in kcal/mol is= 5.18238 The rms potential error with partial charges in kcal/mol is= 1.41526 The RRMSE value at monopole order= 0.27309 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.40164 The RRMSE value at monopole order with cloud penetration is= 0.27046 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.94344 The RRMSE value at dipole order= 0.18205 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.92296 The RRMSE value at dipole order with cloud penetration= 0.17810 ****************************************************** 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.