128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.523300 0.000000 0.000000 }, { -2.900991 8.787219 0.000000 }, { 0.000000 0.000000 27.459900 }] Cu 1.293975 4.482800 12.427252 0.864240 Cu 5.511373 1.775809 14.592465 0.662022 Cu 1.877838 8.698029 26.157202 0.864220 Cu 0.561431 2.617800 0.862515 0.661992 Cu 3.328334 4.304419 15.032648 0.864322 Cu -0.889064 7.011410 12.867435 0.661997 Cu 2.744471 0.089190 1.302698 0.864289 Cu 4.060878 6.169419 26.597385 0.661952 Mo 2.991949 7.110178 13.536083 1.415380 Mo 5.097697 3.969099 12.172974 1.272769 Mo 0.179864 6.070650 27.266033 1.415290 Mo 0.975107 0.424511 25.902924 1.272778 Mo 1.630360 1.677041 13.923817 1.415285 Mo -0.475388 4.818120 15.286926 1.272622 Mo 4.442445 2.716569 0.193867 1.415273 Mo 3.647202 8.362708 1.556976 1.272636 H 0.743130 2.878693 9.992658 0.103317 H 0.868025 3.074648 7.718978 0.127610 H 2.482932 6.708163 8.218748 0.135122 H 2.405894 6.378642 10.473206 0.067496 H -0.228362 2.127386 3.786720 0.054714 H 0.099405 3.108039 5.832483 0.130246 H 2.147290 5.869862 6.142780 0.316014 H 2.624476 5.691482 4.047589 0.111472 H 2.224778 4.637015 2.059492 0.112226 H 5.329674 1.514917 23.722608 0.103319 H 5.204779 1.318962 21.448928 0.127607 H 0.688882 6.472666 21.948698 0.135117 H 0.765920 6.802186 24.203156 0.067498 H 6.301167 2.266224 17.516670 0.054710 H 5.973399 1.285570 19.562433 0.130255 H 1.024524 7.310966 19.872730 0.316011 H 0.547338 7.489347 17.777539 0.111464 H 0.947035 8.543813 15.789442 0.112226 H 3.879179 5.908526 17.467242 0.103309 H 3.754284 5.712571 19.740922 0.127605 H 2.139377 2.079056 19.241152 0.135114 H 2.216415 2.408577 16.986694 0.067496 H 4.850671 6.659833 23.673180 0.054713 H 4.522904 5.679180 21.627417 0.130237 H 2.475019 2.917357 21.317120 0.316017 H 1.997833 3.095737 23.412311 0.111473 H 2.397531 4.150204 25.400408 0.112225 H -0.707365 7.272302 3.737292 0.103315 H -0.582470 7.468257 6.010972 0.127604 H 3.933427 2.314553 5.511202 0.135109 H 3.856389 1.985033 3.256744 0.067501 H -1.678858 6.520995 9.943230 0.054721 H -1.351090 7.501649 7.897467 0.130239 H 3.597785 1.476253 7.587170 0.316009 H 4.074971 1.297872 9.682361 0.111469 H 3.675274 0.243406 11.670458 0.112219 C 1.094909 3.658998 9.630187 0.095883 C 1.153087 3.776747 8.259938 -0.284751 C 1.638571 4.942811 7.686026 0.307544 C 2.120684 5.920828 8.556505 -0.278236 C 2.059855 5.722237 9.913024 0.084356 C 0.344297 2.858482 3.838894 0.095929 C 0.543699 3.434924 5.082827 -0.272484 C 1.414861 4.506086 5.192667 0.293958 C 2.043015 4.966536 4.017383 -0.261976 C 1.787409 4.334735 2.822878 0.134499 C 4.977895 0.734612 23.360137 0.095870 C 4.919718 0.616863 21.989888 -0.284750 C 1.533242 8.238018 21.415976 0.307554 C 1.051130 7.260000 22.286455 -0.278236 C 1.111959 7.458591 23.642974 0.084349 C 5.728508 1.535127 17.568844 0.095952 C 5.529106 0.958686 18.812777 -0.272487 C 1.756953 8.674743 18.922617 0.293973 C 1.128798 8.214292 17.747333 -0.261959 C 4.285396 0.058874 16.552828 0.134508 C 3.527400 5.128221 17.829713 0.095886 C 3.469222 5.010472 19.199962 -0.284755 C 2.983738 3.844408 19.773874 0.307557 C 2.501625 2.866391 18.903395 -0.278239 C 2.562454 3.064982 17.546876 0.084353 C 4.278012 5.928737 23.621006 0.095928 C 4.078610 5.352295 22.377073 -0.272476 C 3.207448 4.281133 22.267233 0.293968 C 2.579294 3.820683 23.442517 -0.261972 C 2.834900 4.452484 24.637022 0.134500 C -0.355586 8.052607 4.099763 0.095873 C -0.297409 8.170356 5.470012 -0.284749 C 3.089067 0.549201 6.043924 0.307534 C 3.571179 1.527219 5.173445 -0.278232 C 3.510350 1.328628 3.816926 0.084348 C -1.106199 7.252092 9.891056 0.095939 C -0.906797 7.828533 8.647123 -0.272490 C 2.865356 0.112476 8.537283 0.293959 C 3.493511 0.572927 9.712567 -0.261967 C 0.336913 8.728345 10.907072 0.134499 N 1.522520 4.622077 10.470460 -0.266717 N 1.739723 5.226638 6.343237 -0.430448 N 0.923750 3.286420 2.702054 -0.225535 N 1.649294 8.558751 24.200410 -0.266693 N 1.432091 7.954191 20.073187 -0.430448 N 5.149054 1.107190 16.432004 -0.225529 N 3.099789 4.165142 16.989440 -0.266733 N 2.882586 3.560581 21.116663 -0.430455 N 3.698559 5.500799 24.757846 -0.225517 N 2.973015 0.228468 3.259490 -0.266728 N 3.190218 0.833028 7.386713 -0.430442 N -0.526745 7.680029 11.027896 -0.225536 O 1.552949 6.419063 12.730410 -0.720352 O 2.532837 8.742404 13.935899 -0.699861 O 3.398721 6.260894 15.045279 -0.713113 O 3.617167 4.500814 13.046198 -0.801195 O 5.536451 2.335643 12.653522 -0.653736 O -1.030575 5.074619 12.431097 -0.776385 O 1.618865 6.761765 26.460360 -0.720311 O 0.638976 4.438424 0.205949 -0.699846 O -0.226908 6.919935 1.315329 -0.713100 O -0.445353 8.680015 26.776148 -0.801160 O 0.536353 2.057967 26.383472 -0.653695 O 4.202389 8.106210 26.161047 -0.776409 O 3.069360 2.368156 14.729490 -0.720334 O 2.089472 0.044815 13.524001 -0.699816 O 1.223588 2.526325 12.414621 -0.713084 O 1.005142 4.286405 14.413702 -0.801187 O -0.914142 6.451576 14.806378 -0.653679 O 5.652884 3.712600 15.028803 -0.776404 O 3.003444 2.025454 0.999540 -0.720327 O 3.983333 4.348795 27.253951 -0.699822 O 4.849217 1.867284 26.144571 -0.713070 O 5.067662 0.107204 0.683752 -0.801107 O 4.085956 6.729252 1.076428 -0.653665 O 0.419920 0.681009 1.298853 -0.776386 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 Cu 1.293975 4.482800 12.427252 0.864240 54.536679 0.98421587E+03 0.26897079E+05 13.940964 12.090955 0.317858 2.037576 0.994487 41.702699 108.439773 0.402373 0.557009 -1.044217 -0.028978 0.004706 0.120546 0.124069 0.000195 0.013832 0.012842 -0.118853 -0.109378 -0.053380 -0.025729 0.079109 16.054766 13.635616 -0.958337 -0.858861 16.181070 -1.306061 18.347612 0.173169 2 Cu 5.511373 1.775809 14.592465 0.662022 88.095869 0.15993733E+04 0.49815063E+05 18.476049 14.976415 -0.082647 1.815038 0.999303 50.537037 144.664993 0.373937 0.525893 -1.049423 -0.192539 0.045993 -0.132147 0.238012 0.063144 -0.057602 0.049121 -0.430060 0.199617 -0.269693 0.066104 0.203589 22.020971 13.626517 0.858317 -2.016144 32.464605 -3.511033 19.971790 0.210084 3 Cu 1.877838 8.698029 26.157202 0.864220 54.533424 0.98414651E+03 0.26894926E+05 13.941094 12.091069 0.317653 2.037515 0.994487 41.701486 108.438944 0.402341 0.557059 -1.044185 0.028995 -0.004705 0.120531 0.124058 0.000214 -0.013822 -0.012837 -0.118942 -0.109244 -0.053386 -0.025744 0.079130 16.054933 13.635917 -0.958368 0.858842 16.181096 1.306061 18.347784 0.180106 4 Cu 0.561431 2.617800 0.862515 0.661992 88.094010 0.15993236E+04 0.49813426E+05 18.476400 14.976650 -0.082628 1.815039 0.999303 50.536066 144.664905 0.373914 0.525926 -1.049400 0.192540 -0.045991 -0.132150 0.238014 0.063189 0.057622 -0.049124 -0.430272 0.199778 -0.269836 0.066162 0.203674 22.021455 13.626708 0.858323 2.016195 32.465426 3.511245 19.972231 0.214104 5 Cu 3.328334 4.304419 15.032648 0.864322 54.535333 0.98417970E+03 0.26895730E+05 13.940428 12.090481 0.317928 2.037620 0.994485 41.701077 108.433333 0.402396 0.556986 -1.044232 0.028971 -0.004701 -0.120538 0.124060 0.000197 0.013836 0.012836 -0.118844 -0.109370 -0.053380 -0.025722 0.079102 16.054171 13.635190 -0.958282 -0.858790 16.180311 -1.305986 18.347010 0.174710 6 Cu -0.889064 7.011410 12.867435 0.661997 88.095167 0.15993528E+04 0.49814518E+05 18.476440 14.976685 -0.082611 1.815038 0.999303 50.536462 144.665873 0.373918 0.525918 -1.049405 0.192566 -0.046003 0.132151 0.238037 0.063176 -0.057620 0.049135 -0.430342 0.199800 -0.269867 0.066162 0.203706 22.021500 13.626778 0.858231 -2.016221 32.465344 -3.511399 19.972379 0.215226 7 Cu 2.744471 0.089190 1.302698 0.864289 54.534600 0.98416845E+03 0.26895442E+05 13.940592 12.090647 0.317824 2.037583 0.994486 41.700942 108.434293 0.402380 0.557007 -1.044218 -0.028996 0.004704 -0.120528 0.124055 0.000209 -0.013834 -0.012835 -0.118849 -0.109362 -0.053378 -0.025725 0.079103 16.054333 13.635305 -0.958304 0.858805 16.180529 1.306001 18.347165 0.178143 8 Cu 4.060878 6.169419 26.597385 0.661952 88.095580 0.15993643E+04 0.49815119E+05 18.476816 14.977006 -0.082685 1.815016 0.999303 50.536894 144.668897 0.373903 0.525937 -1.049392 -0.192543 0.045990 0.132154 0.238018 0.063183 0.057627 -0.049127 -0.430256 0.199767 -0.269827 0.066160 0.203667 22.021927 13.627053 0.858333 2.016253 32.466009 3.511412 19.972719 0.214073 9 Mo 2.991949 7.110178 13.536083 1.415380 227.041349 0.52452515E+04 0.21443269E+06 29.184742 23.422993 0.905682 1.871643 0.998090 93.566120 282.826242 0.381972 0.392238 -1.157785 -0.262746 -0.040498 0.248037 0.363591 -0.096287 0.539261 0.058562 -0.531374 -0.437812 -0.720536 0.334045 0.386490 34.967427 30.232123 -4.907821 4.820445 52.980101 3.510795 21.690057 0.775464 10 Mo 5.097697 3.969099 12.172974 1.272769 244.006640 0.65019930E+04 0.28266168E+06 31.382147 26.635979 0.301557 1.682470 0.999259 103.011830 329.353868 0.344321 0.409187 -1.136734 0.079428 -0.030437 0.547625 0.554191 0.071778 -0.233118 -0.034353 0.190242 -3.222967 -1.105981 0.418997 0.686984 36.332682 50.675599 3.933416 -3.869316 36.074263 -2.741077 22.248184 0.708753 11 Mo 0.179864 6.070650 27.266033 1.415290 227.045832 0.52454076E+04 0.21444185E+06 29.186177 23.424191 0.905456 1.871572 0.998090 93.566012 282.832841 0.381939 0.392267 -1.157757 0.262712 0.040516 0.248017 0.363554 -0.096381 -0.539324 -0.058630 -0.531136 -0.437811 -0.720561 0.333996 0.386565 34.969179 30.233779 -4.908317 -4.820474 52.982897 -3.511115 21.690860 0.777401 12 Mo 0.975107 0.424511 25.902924 1.272778 244.036351 0.65030431E+04 0.28272048E+06 31.385690 26.639021 0.301523 1.682414 0.999258 103.021836 329.400137 0.344282 0.409215 -1.136708 -0.079474 0.030523 0.547936 0.554510 0.071752 0.233218 0.034144 0.190346 -3.225004 -1.106661 0.419318 0.687343 36.336838 50.681401 3.934122 3.869597 36.078423 2.741432 22.250690 0.710099 13 Mo 1.630360 1.677041 13.923817 1.415285 227.049667 0.52455031E+04 0.21444564E+06 29.185512 23.423592 0.905689 1.871634 0.998091 93.568754 282.836369 0.381966 0.392239 -1.157783 0.262758 0.040511 -0.248045 0.363606 -0.096317 0.539353 0.058570 -0.531391 -0.438056 -0.720653 0.334082 0.386571 34.968412 30.232820 -4.908302 4.820446 52.981866 3.511164 21.690549 0.775449 14 Mo -0.475388 4.818120 15.286926 1.272622 244.063525 0.65039204E+04 0.28276755E+06 31.387269 26.640251 0.301603 1.682406 0.999258 103.032623 329.437496 0.344286 0.409197 -1.136723 -0.079525 0.030526 -0.548082 0.554662 0.071865 -0.233493 -0.034069 0.190092 -3.226619 -1.107257 0.419636 0.687621 36.338794 50.684556 3.934221 -3.870026 36.080153 -2.741644 22.251674 0.707662 15 Mo 4.442445 2.716569 0.193867 1.415273 227.043590 0.52453590E+04 0.21443911E+06 29.185842 23.423947 0.905516 1.871592 0.998090 93.565147 282.828618 0.381945 0.392262 -1.157762 -0.262699 -0.040518 -0.247989 0.363526 -0.096372 -0.539283 -0.058621 -0.531171 -0.437644 -0.720515 0.333982 0.386533 34.968757 30.233353 -4.908196 -4.820438 52.982311 -3.511015 21.690607 0.777400 16 Mo 3.647202 8.362708 1.556976 1.272636 244.057645 0.65037770E+04 0.28275958E+06 31.386717 26.639891 0.301668 1.682428 0.999258 103.030294 329.428356 0.344290 0.409195 -1.136725 0.079442 -0.030475 -0.548039 0.554605 0.071728 0.233185 0.034235 0.190344 -3.226156 -1.107029 0.419520 0.687510 36.338019 50.682952 3.934304 3.869687 36.079686 2.741633 22.251419 0.709818 17 H 0.743130 2.878693 9.992658 0.103317 1.161160 0.87145341E+01 0.88289555E+02 1.899128 1.787032 -1.063339 2.381260 0.996460 3.713574 10.915607 0.439936 1.374206 -0.689416 -0.014465 -0.045341 0.021820 0.052356 0.016779 -0.003732 0.000920 -0.041052 0.019012 -0.030082 0.006730 0.023352 1.924454 1.614084 0.277878 -0.181590 2.261864 -0.395146 1.897412 0.001039 18 H 0.868025 3.074648 7.718978 0.127610 1.054803 0.77420954E+01 0.75719480E+02 1.742316 1.652229 -1.016586 2.399756 0.997905 3.497436 9.914723 0.473635 1.322248 -0.700060 -0.009389 -0.027223 -0.015721 0.032809 0.015567 0.001763 -0.003091 -0.028894 0.018222 -0.024542 0.005973 0.018569 1.756460 1.409412 0.130039 0.164451 1.866655 0.393149 1.993312 0.000026 19 H 2.482932 6.708163 8.218748 0.135122 0.971499 0.71992296E+01 0.68687135E+02 1.616498 1.571052 -0.770722 2.525899 0.999749 3.232497 8.857790 0.499333 1.285661 -0.709657 0.012229 0.029558 -0.007656 0.032892 0.012658 0.001638 0.001700 -0.017278 0.029177 -0.020203 0.007805 0.012397 1.606311 1.455185 0.215111 -0.066558 1.840593 -0.168838 1.523155 -0.000283 20 H 2.405894 6.378642 10.473206 0.067496 1.499106 0.12017959E+02 0.13279699E+03 2.259628 2.096202 -1.714686 2.033643 0.989448 4.669980 14.640274 0.404279 1.371093 -0.685380 0.003084 0.033852 0.017574 0.038266 0.011747 -0.015201 -0.009358 -0.028425 0.014839 -0.025688 -0.000649 0.026337 2.337178 1.964869 0.295511 0.321499 2.392001 0.638216 2.654663 0.010406 21 H -0.228362 2.127386 3.786720 0.054714 1.795739 0.14930697E+02 0.17379343E+03 2.520419 2.315316 -1.838738 1.969563 0.988196 4.963767 15.855723 0.390824 1.346393 -0.690037 -0.014688 -0.018759 0.005060 0.024356 -0.008948 -0.017979 0.006472 0.042639 0.068799 -0.034744 -0.002346 0.037090 2.586107 2.724116 0.901360 0.143799 2.945417 0.255247 2.088787 0.010526 22 H 0.099405 3.108039 5.832483 0.130246 1.007071 0.73357900E+01 0.70319043E+02 1.647439 1.576530 -0.883813 2.462923 0.999210 3.328410 9.141782 0.502911 1.270541 -0.711765 -0.016698 -0.013147 0.024194 0.032203 0.016016 -0.003576 0.000776 -0.008102 0.013911 -0.019294 0.004829 0.014466 1.647965 1.509433 0.134351 -0.218097 1.396286 -0.132521 2.038176 -0.000169 23 H 2.147290 5.869862 6.142780 0.316014 0.498111 0.31113395E+01 0.24487457E+02 1.112326 1.091914 -1.138976 2.466184 0.999868 2.390720 6.294922 0.541563 1.437013 -0.678381 0.017298 0.024481 -0.008847 0.031254 0.014009 -0.000801 0.000962 -0.011345 0.017168 -0.018036 0.005765 0.012272 1.115935 0.990359 0.111975 -0.028854 1.181906 -0.023654 1.175540 0.000267 24 H 2.624476 5.691482 4.047589 0.111472 1.538091 0.12828310E+02 0.14365153E+03 2.289697 2.160987 -1.761778 2.035176 0.988327 4.438301 13.870484 0.400681 1.365106 -0.688190 0.013318 0.005808 -0.000461 0.014536 -0.013769 0.000383 0.009264 0.049879 0.098423 -0.045937 0.011916 0.034021 2.307024 2.227333 0.624210 -0.074648 2.637283 -0.009751 2.056455 0.011502 25 H 2.224778 4.637015 2.059492 0.112226 0.916307 0.63642279E+01 0.60241610E+02 1.681628 1.568321 -1.262410 2.296691 0.994192 3.691102 10.857107 0.446478 1.449290 -0.673124 0.022692 0.017509 -0.045011 0.053362 0.009951 -0.008580 -0.001935 -0.002329 0.028042 -0.015845 0.000509 0.015337 1.751003 1.530350 0.126991 -0.355627 1.497969 -0.244829 2.224691 -0.000620 26 H 5.329674 1.514917 23.722608 0.103319 1.161073 0.87137456E+01 0.88279687E+02 1.899053 1.786969 -1.063309 2.381288 0.996460 3.713416 10.915074 0.439936 1.374232 -0.689412 0.014469 0.045347 0.021820 0.052362 0.016788 0.003734 -0.000923 -0.041060 0.019000 -0.030089 0.006727 0.023363 1.924376 1.614029 0.277858 0.181577 2.261764 0.395116 1.897336 0.001264 27 H 5.204779 1.318962 21.448928 0.127607 1.054723 0.77413360E+01 0.75709975E+02 1.742214 1.652138 -1.016543 2.399784 0.997906 3.497252 9.913970 0.473654 1.322233 -0.700064 0.009390 0.027226 -0.015722 0.032811 0.015570 -0.001762 0.003091 -0.028894 0.018215 -0.024542 0.005970 0.018572 1.756355 1.409341 0.130026 -0.164435 1.866542 -0.393111 1.993180 0.000109 28 H 0.688882 6.472666 21.948698 0.135117 0.971429 0.71985740E+01 0.68679319E+02 1.616429 1.570989 -0.770688 2.525927 0.999750 3.232358 8.857310 0.499339 1.285675 -0.709656 -0.012230 -0.029562 -0.007657 0.032895 0.012661 -0.001640 -0.001701 -0.017281 0.029168 -0.020205 0.007803 0.012401 1.606242 1.455128 0.215094 0.066553 1.840504 0.168824 1.523094 -0.000169 29 H 0.765920 6.802186 24.203156 0.067498 1.499000 0.12016941E+02 0.13278334E+03 2.259561 2.096145 -1.714721 2.033644 0.989448 4.669823 14.639794 0.404274 1.371135 -0.685373 -0.003086 -0.033861 0.017576 0.038275 0.011757 0.015199 0.009360 -0.028434 0.014840 -0.025693 -0.000651 0.026345 2.337105 1.964820 0.295497 -0.321482 2.391923 -0.638181 2.654572 0.010609 30 H 6.301167 2.266224 17.516670 0.054710 1.795887 0.14932219E+02 0.17381597E+03 2.520567 2.315440 -1.838850 1.969505 0.988196 4.964061 15.857000 0.390811 1.346399 -0.690034 0.014684 0.018755 0.005060 0.024351 -0.008957 0.017982 -0.006477 0.042650 0.068823 -0.034757 -0.002344 0.037101 2.586265 2.724289 0.901446 -0.143814 2.945609 -0.255273 2.088898 0.010302 31 H 5.973399 1.285570 19.562433 0.130255 1.007031 0.73354442E+01 0.70315016E+02 1.647408 1.576504 -0.883778 2.462947 0.999211 3.328344 9.141604 0.502909 1.270559 -0.711761 0.016698 0.013148 0.024195 0.032204 0.016016 0.003577 -0.000774 -0.008102 0.013915 -0.019295 0.004829 0.014466 1.647932 1.509407 0.134346 0.218087 1.396265 0.132514 2.038124 -0.000198 32 H 1.024524 7.310966 19.872730 0.316011 0.498118 0.31114248E+01 0.24488496E+02 1.112375 1.091961 -1.139022 2.466167 0.999868 2.390791 6.295324 0.541523 1.437097 -0.678366 -0.017297 -0.024480 -0.008846 0.031253 0.014006 0.000799 -0.000965 -0.011343 0.017174 -0.018034 0.005766 0.012267 1.115985 0.990398 0.111982 0.028855 1.181960 0.023655 1.175596 0.000221 33 H 0.547338 7.489347 17.777539 0.111464 1.538184 0.12829329E+02 0.14366639E+03 2.289821 2.161097 -1.761869 2.035133 0.988325 4.438531 13.871557 0.400663 1.365136 -0.688183 -0.013313 -0.005806 -0.000465 0.014531 -0.013773 -0.000377 -0.009256 0.049879 0.098454 -0.045941 0.011912 0.034030 2.307152 2.227453 0.624265 0.074656 2.637442 0.009754 2.056561 0.011248 34 H 0.947035 8.543813 15.789442 0.112226 0.916282 0.63640263E+01 0.60239241E+02 1.681603 1.568301 -1.262384 2.296707 0.994192 3.691040 10.856893 0.446479 1.449299 -0.673123 -0.022692 -0.017512 -0.045012 0.053363 0.009950 0.008580 0.001935 -0.002333 0.028042 -0.015845 0.000509 0.015336 1.750975 1.530328 0.126987 0.355618 1.497947 0.244822 2.224650 -0.000758 35 H 3.879179 5.908526 17.467242 0.103309 1.161185 0.87148308E+01 0.88293867E+02 1.899204 1.787101 -1.063409 2.381231 0.996458 3.713701 10.916285 0.439910 1.374266 -0.689404 0.014464 0.045345 -0.021821 0.052359 0.016783 -0.003735 0.000920 -0.041066 0.019022 -0.030092 0.006734 0.023358 1.924532 1.614145 0.277891 -0.181599 2.261959 -0.395165 1.897493 0.001078 36 H 3.754284 5.712571 19.740922 0.127605 1.054797 0.77420825E+01 0.75719693E+02 1.742348 1.652258 -1.016574 2.399765 0.997905 3.497474 9.915011 0.473615 1.322298 -0.700050 0.009390 0.027225 0.015721 0.032810 0.015568 0.001764 -0.003091 -0.028900 0.018225 -0.024545 0.005974 0.018571 1.756492 1.409435 0.130040 0.164454 1.866687 0.393156 1.993354 0.000047 37 H 2.139377 2.079056 19.241152 0.135114 0.971480 0.71990766E+01 0.68685424E+02 1.616492 1.571048 -0.770705 2.525909 0.999750 3.232484 8.857786 0.499327 1.285682 -0.709653 -0.012231 -0.029559 0.007656 0.032893 0.012660 0.001638 0.001701 -0.017279 0.029178 -0.020205 0.007805 0.012400 1.606305 1.455182 0.215105 -0.066556 1.840579 -0.168832 1.523153 -0.000253 38 H 2.216415 2.408577 16.986694 0.067496 1.499165 0.12018586E+02 0.13280604E+03 2.259707 2.096272 -1.714785 2.033595 0.989447 4.670164 14.641108 0.404267 1.371112 -0.685376 -0.003080 -0.033857 -0.017574 0.038271 0.011756 -0.015205 -0.009359 -0.028437 0.014856 -0.025700 -0.000647 0.026347 2.337261 1.964938 0.295525 0.321512 2.392084 0.638242 2.654762 0.010433 39 H 4.850671 6.659833 23.673180 0.054713 1.795779 0.14931116E+02 0.17379956E+03 2.520455 2.315348 -1.838772 1.969546 0.988196 4.963831 15.855996 0.390821 1.346392 -0.690036 0.014687 0.018759 -0.005061 0.024356 -0.008949 -0.017982 0.006473 0.042636 0.068798 -0.034743 -0.002350 0.037092 2.586145 2.724157 0.901378 0.143803 2.945460 0.255254 2.088817 0.010508 40 H 4.522904 5.679180 21.627417 0.130237 1.007066 0.73357531E+01 0.70318736E+02 1.647450 1.576539 -0.883821 2.462923 0.999210 3.328411 9.141845 0.502902 1.270563 -0.711761 0.016698 0.013147 -0.024195 0.032204 0.016016 -0.003575 0.000775 -0.008102 0.013911 -0.019294 0.004828 0.014466 1.647977 1.509442 0.134352 -0.218099 1.396293 -0.132522 2.038195 -0.000160 41 H 2.475019 2.917357 21.317120 0.316017 0.498106 0.31112992E+01 0.24487082E+02 1.112323 1.091911 -1.138987 2.466181 0.999868 2.390708 6.294901 0.541561 1.437023 -0.678379 -0.017299 -0.024481 0.008846 0.031254 0.014009 -0.000801 0.000962 -0.011344 0.017168 -0.018036 0.005765 0.012271 1.115932 0.990356 0.111974 -0.028854 1.181903 -0.023654 1.175537 0.000270 42 H 1.997833 3.095737 23.412311 0.111473 1.538033 0.12827712E+02 0.14364322E+03 2.289650 2.160946 -1.761745 2.035197 0.988327 4.438193 13.870087 0.400682 1.365117 -0.688188 -0.013319 -0.005810 0.000463 0.014538 -0.013766 0.000382 0.009260 0.049878 0.098420 -0.045934 0.011914 0.034019 2.306977 2.227289 0.624191 -0.074645 2.637226 -0.009751 2.056415 0.011486 43 H 2.397531 4.150204 25.400408 0.112225 0.916300 0.63641693E+01 0.60240952E+02 1.681625 1.568318 -1.262426 2.296686 0.994192 3.691088 10.857077 0.446476 1.449298 -0.673123 -0.022692 -0.017509 0.045012 0.053363 0.009951 -0.008580 -0.001934 -0.002330 0.028043 -0.015846 0.000509 0.015336 1.751000 1.530347 0.126991 -0.355626 1.497966 -0.244829 2.224688 -0.000627 44 H -0.707365 7.272302 3.737292 0.103315 1.161111 0.87141024E+01 0.88284215E+02 1.899091 1.787002 -1.063327 2.381273 0.996460 3.713500 10.915381 0.439933 1.374228 -0.689412 -0.014468 -0.045347 -0.021819 0.052361 0.016788 0.003733 -0.000922 -0.041064 0.019004 -0.030091 0.006728 0.023363 1.924416 1.614058 0.277865 0.181582 2.261813 0.395129 1.897376 0.001284 45 H -0.582470 7.468257 6.010972 0.127604 1.054738 0.77414678E+01 0.75711522E+02 1.742223 1.652146 -1.016537 2.399783 0.997906 3.497280 9.914039 0.473656 1.322223 -0.700066 -0.009391 -0.027224 0.015721 0.032810 0.015570 -0.001762 0.003091 -0.028893 0.018216 -0.024542 0.005970 0.018572 1.756364 1.409347 0.130027 -0.164437 1.866551 -0.393114 1.993195 0.000103 46 H 3.933427 2.314553 5.511202 0.135109 0.971451 0.71987529E+01 0.68681286E+02 1.616435 1.570994 -0.770687 2.525921 0.999750 3.232386 8.857333 0.499346 1.285651 -0.709661 0.012230 0.029561 0.007656 0.032895 0.012662 -0.001639 -0.001701 -0.017282 0.029172 -0.020206 0.007805 0.012401 1.606248 1.455133 0.215097 0.066554 1.840514 0.168826 1.523098 -0.000174 47 H 3.856389 1.985033 3.256744 0.067501 1.498951 0.12016457E+02 0.13277653E+03 2.259507 2.096100 -1.714648 2.033679 0.989448 4.669719 14.639341 0.404280 1.371130 -0.685374 0.003087 0.033860 -0.017576 0.038275 0.011757 0.015197 0.009358 -0.028431 0.014835 -0.025690 -0.000652 0.026342 2.337047 1.964777 0.295486 -0.321470 2.391866 -0.638158 2.654499 0.010626 48 H -1.678858 6.520995 9.943230 0.054721 1.795285 0.14926107E+02 0.17372677E+03 2.520048 2.315006 -1.838513 1.969702 0.988198 4.962988 15.852668 0.390838 1.346446 -0.690029 -0.014694 -0.018780 -0.005059 0.024376 -0.008926 0.017977 -0.006470 0.042591 0.068744 -0.034705 -0.002363 0.037068 2.585714 2.723695 0.901154 -0.143766 2.944945 -0.255186 2.088501 0.010276 49 H -1.351090 7.501649 7.897467 0.130239 1.007055 0.73356448E+01 0.70317330E+02 1.647428 1.576519 -0.883813 2.462927 0.999210 3.328381 9.141693 0.502910 1.270550 -0.711764 -0.016698 -0.013148 -0.024196 0.032205 0.016017 0.003578 -0.000775 -0.008104 0.013913 -0.019297 0.004829 0.014467 1.647954 1.509425 0.134350 0.218094 1.396280 0.132519 2.038155 -0.000220 50 H 3.597785 1.476253 7.587170 0.316009 0.498115 0.31113697E+01 0.24487766E+02 1.112335 1.091922 -1.138993 2.466177 0.999868 2.390728 6.294962 0.541559 1.437021 -0.678380 0.017298 0.024482 0.008847 0.031254 0.014010 0.000801 -0.000961 -0.011347 0.017171 -0.018038 0.005766 0.012272 1.115944 0.990366 0.111976 0.028854 1.181917 0.023654 1.175549 0.000205 51 H 4.074971 1.297872 9.682361 0.111469 1.537889 0.12826228E+02 0.14362244E+03 2.289522 2.160835 -1.761628 2.035262 0.988329 4.437942 13.869099 0.400689 1.365135 -0.688186 0.013317 0.005823 0.000464 0.014542 -0.013753 -0.000380 -0.009261 0.049830 0.098391 -0.045901 0.011891 0.034010 2.306844 2.227163 0.624132 0.074637 2.637062 0.009747 2.056306 0.011198 52 H 3.675274 0.243406 11.670458 0.112219 0.916314 0.63642935E+01 0.60242390E+02 1.681638 1.568330 -1.262405 2.296691 0.994192 3.691120 10.857176 0.446476 1.449292 -0.673124 0.022691 0.017511 0.045011 0.053362 0.009952 0.008580 0.001934 -0.002333 0.028043 -0.015846 0.000510 0.015337 1.751014 1.530358 0.126991 0.355630 1.497977 0.244831 2.224708 -0.000766 53 C 1.094909 3.658998 9.630187 0.095883 29.198574 0.37503898E+03 0.86527548E+04 8.739585 6.828028 -0.305326 1.907284 0.998199 28.307837 85.532506 0.569485 0.466171 -1.016022 0.029987 0.038650 0.014622 0.051057 -0.010793 -0.010109 -0.009071 -0.108908 -0.021716 -0.054463 -0.005645 0.060108 9.647443 5.146898 1.474607 -0.168846 9.063044 0.377767 14.732387 0.004618 54 C 1.153087 3.776747 8.259938 -0.284751 36.035497 0.49764324E+03 0.12148768E+05 9.529637 7.487395 0.102654 1.994943 0.999224 31.594440 93.742192 0.593905 0.422449 -1.056258 0.001813 -0.008845 0.013909 0.016583 0.017417 0.016988 0.018433 -0.102490 0.095395 -0.071920 0.015061 0.056859 10.443618 5.211979 1.265586 -0.385546 9.282744 -0.326439 16.836131 0.002949 55 C 1.638571 4.942811 7.686026 0.307544 30.797835 0.33194538E+03 0.73161631E+04 8.855420 6.262287 0.090701 2.062992 0.999080 24.282283 68.233241 0.627276 0.443027 -1.044818 -0.009594 0.006280 -0.062935 0.063972 0.024762 -0.003804 0.001750 -0.033008 0.182456 -0.060312 -0.000652 0.060964 10.705649 4.832825 1.244610 0.246105 8.160784 0.320545 19.123338 -0.001708 56 C 2.120684 5.920828 8.556505 -0.278236 36.839118 0.50466415E+03 0.12377519E+05 9.789480 7.590972 -0.017429 1.958090 0.998944 31.717657 94.679075 0.583245 0.428177 -1.051506 -0.009124 0.020245 0.011531 0.025022 0.049205 -0.033562 -0.009596 -0.051625 0.039315 -0.069443 0.006121 0.063322 11.120922 5.880375 1.480474 0.800558 9.164569 1.712676 18.317823 0.003376 57 C 2.059855 5.722237 9.913024 0.084356 29.119901 0.39056593E+03 0.91656703E+04 8.864392 7.043180 -0.693144 1.769971 0.997436 29.928098 93.273405 0.547976 0.476293 -1.003653 -0.065146 -0.019773 -0.000521 0.068083 0.025982 -0.024646 0.010791 -0.051483 -0.021414 -0.049921 0.009771 0.040150 9.827462 5.701086 1.656316 0.239508 8.876707 0.101906 14.904593 0.012560 58 C 0.344297 2.858482 3.838894 0.095929 28.159233 0.36897922E+03 0.85001271E+04 8.513617 6.737782 -0.406423 1.871540 0.997459 28.730387 87.473821 0.576261 0.461385 -1.016037 0.044845 0.024094 -0.009978 0.051877 -0.034358 -0.038453 -0.013063 -0.009659 -0.095687 -0.064697 0.010512 0.054184 9.282260 7.020316 2.678829 -0.094775 8.250918 1.845417 12.575547 0.006685 59 C 0.543699 3.434924 5.082827 -0.272484 33.260437 0.47094244E+03 0.11284777E+05 8.908845 7.179043 0.251999 2.045680 0.999707 30.618909 88.594234 0.622851 0.410390 -1.069094 -0.009267 -0.015473 -0.009830 0.020541 0.014331 -0.017827 -0.008549 -0.010873 0.081959 -0.030944 -0.006148 0.037092 9.629157 6.738457 2.515639 0.734772 8.648025 3.020559 13.500988 0.000006 60 C 1.414861 4.506086 5.192667 0.293958 30.272486 0.34138707E+03 0.75459658E+04 8.660904 6.290493 0.162171 2.084845 0.999258 24.188993 67.156711 0.637507 0.434664 -1.054154 0.005665 0.027463 0.057002 0.063526 0.022283 0.007511 0.020342 -0.024127 0.156451 -0.051580 -0.008220 0.059800 10.340943 6.018104 2.218820 0.539828 8.398671 3.304588 16.606054 -0.001393 61 C 2.043015 4.966536 4.017383 -0.261976 34.977339 0.47865477E+03 0.11598756E+05 9.348670 7.299471 -0.029956 1.958651 0.998393 31.441499 93.643533 0.605516 0.417438 -1.056980 -0.005851 0.006576 -0.020408 0.022225 -0.010023 0.012236 0.011254 0.051046 0.011916 -0.034266 0.004504 0.029761 10.531743 6.565452 2.135377 -0.878276 8.811410 1.533685 16.218367 0.006103 62 C 1.787409 4.334735 2.822878 0.134499 26.577670 0.35378730E+03 0.79990783E+04 8.178322 6.587220 -0.196807 1.966809 0.997717 26.514853 77.863049 0.589000 0.459932 -1.025210 -0.041251 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-0.036228 -0.083404 -0.024974 0.094299 0.084665 0.003124 -0.009928 -0.068245 0.113239 -0.110604 0.037011 0.073593 13.675651 5.682373 0.766435 -1.131775 7.949774 -3.149597 27.394806 -0.000461 104 N -0.526745 7.680029 11.027896 -0.225536 37.313977 0.56893894E+03 0.14193485E+05 9.589397 7.914305 -0.423268 1.889067 0.996114 29.177539 84.203193 0.594691 0.412849 -1.074963 0.054002 0.065007 -0.121073 0.147650 -0.011541 0.064605 0.059652 -0.081053 -0.128034 -0.113305 0.021363 0.091942 10.505417 7.717931 2.736717 0.772619 9.670650 -0.760217 14.127671 0.005829 105 O 1.552949 6.419063 12.730410 -0.720352 53.400621 0.10682688E+04 0.30501812E+05 11.375866 10.230693 -0.485493 1.844672 0.995331 32.868099 94.278499 0.583848 0.367418 -1.131965 -0.118704 -0.020968 -0.016244 0.121631 -0.022360 -0.001674 -0.005482 -0.066219 0.143243 -0.063918 0.015384 0.048535 12.652118 13.358469 0.923591 2.700442 13.816502 1.939011 10.781384 -0.006769 106 O 2.532837 8.742404 13.935899 -0.699861 65.356016 0.10235882E+04 0.29035266E+05 13.222307 10.103687 -0.439431 1.847093 0.994267 33.130787 96.008217 0.577351 0.373995 -1.122309 -0.118171 0.090952 0.017927 0.150193 -0.012733 0.009489 -0.072774 -0.002994 0.057951 -0.068732 -0.013458 0.082191 16.228273 9.250978 -2.156573 -0.374089 28.848473 4.606753 10.585367 0.007698 107 O 3.398721 6.260894 15.045279 -0.713113 45.413132 0.91900549E+03 0.25266902E+05 10.200847 9.492257 -0.144162 1.956658 0.995267 32.034382 90.119380 0.605927 0.367665 -1.131959 0.033185 -0.022322 0.106227 0.113506 -0.010569 0.024769 0.037418 0.042517 -0.053613 -0.059832 0.018433 0.041399 10.966442 8.445907 -1.855522 0.930144 14.278907 -2.567924 10.174512 0.017933 108 O 3.617167 4.500814 13.046198 -0.801195 64.112320 0.12938987E+04 0.38961655E+05 13.013790 11.330781 -0.614320 1.758461 0.997302 36.444410 109.215869 0.546661 0.372092 -1.122467 -0.065153 -0.019355 0.086045 0.109651 -0.025323 0.029906 0.022153 0.000657 -0.156109 -0.071132 0.019365 0.051767 15.052414 21.437507 -3.352043 -1.928681 11.493326 -0.034901 12.226408 0.005896 109 O 5.536451 2.335643 12.653522 -0.653736 45.003956 0.91936649E+03 0.25397534E+05 10.267275 9.622177 -0.275149 1.913539 0.993740 32.060226 91.795614 0.587102 0.377650 -1.119168 0.028501 -0.113608 0.057097 0.130304 0.040328 -0.045806 0.055534 -0.009405 -0.238350 -0.121875 0.040329 0.081546 10.934162 8.852259 -0.405476 0.019350 14.246698 -1.905786 9.703528 -0.004443 110 O -1.030575 5.074619 12.431097 -0.776385 63.961127 0.12742187E+04 0.38268292E+05 12.950219 11.207840 -0.617319 1.759025 0.997427 36.302136 109.074019 0.551671 0.369684 -1.122939 0.101908 0.030739 0.059801 0.122091 0.038692 -0.052189 -0.040191 -0.039860 0.042479 -0.064265 -0.025192 0.089457 14.968531 18.371757 4.648234 -1.033906 17.172781 -1.124633 9.361053 0.000661 111 O 1.618865 6.761765 26.460360 -0.720311 53.396827 0.10681782E+04 0.30498573E+05 11.375356 10.230283 -0.485585 1.844667 0.995331 32.866673 94.273336 0.583858 0.367420 -1.131964 0.118706 0.020960 -0.016237 0.121631 -0.022340 0.001682 0.005468 -0.066213 0.143199 -0.063898 0.015382 0.048516 12.651509 13.357839 0.923523 -2.700250 13.815771 -1.938907 10.780916 -0.006275 112 O 0.638976 4.438424 0.205949 -0.699846 65.354655 0.10235701E+04 0.29034641E+05 13.222162 10.103610 -0.439480 1.847082 0.994268 33.130441 96.007218 0.577352 0.373996 -1.122308 0.118183 -0.090978 0.017948 0.150221 -0.012735 -0.009500 0.072756 -0.002993 0.057920 -0.068716 -0.013457 0.082173 16.228059 9.250909 -2.156543 0.374094 28.847959 -4.606681 10.585308 0.008294 113 O -0.226908 6.919935 1.315329 -0.713100 45.411759 0.91897340E+03 0.25265799E+05 10.200632 9.492090 -0.144167 1.956662 0.995268 32.033836 90.117459 0.605932 0.367665 -1.131960 -0.033198 0.022322 0.106232 0.113515 -0.010584 -0.024753 -0.037411 0.042542 -0.053678 -0.059834 0.018440 0.041394 10.966183 8.445737 -1.855455 -0.930081 14.278564 2.567755 10.174247 0.018473 114 O -0.445353 8.680015 26.776148 -0.801160 64.110088 0.12938494E+04 0.38959880E+05 13.013618 11.330672 -0.614366 1.758454 0.997302 36.443906 109.214689 0.546655 0.372099 -1.122459 0.065165 0.019360 0.086022 0.109640 -0.025317 -0.029915 -0.022155 0.000665 -0.156125 -0.071141 0.019377 0.051764 15.052168 21.436982 -3.351879 1.928509 11.493225 0.034943 12.226296 0.006225 115 O 0.536353 2.057967 26.383472 -0.653695 45.003063 0.91934436E+03 0.25396793E+05 10.267175 9.622092 -0.275164 1.913542 0.993740 32.059795 91.794417 0.587102 0.377652 -1.119165 -0.028500 0.113600 0.057101 0.130298 0.040339 0.045796 -0.055509 -0.009399 -0.238249 -0.121836 0.040299 0.081537 10.934051 8.852205 -0.405406 -0.019335 14.246448 1.905739 9.703500 -0.003824 116 O 4.202389 8.106210 26.161047 -0.776409 63.964096 0.12742972E+04 0.38271311E+05 12.950612 11.208177 -0.617315 1.759013 0.997427 36.303374 109.079322 0.551662 0.369684 -1.122938 -0.101928 -0.030735 0.059819 0.122116 0.038667 0.052236 0.040193 -0.039880 0.042313 -0.064294 -0.025174 0.089468 14.968989 18.372257 4.648278 1.033986 17.173330 1.124692 9.361381 0.000856 117 O 3.069360 2.368156 14.729490 -0.720334 53.400449 0.10682646E+04 0.30501662E+05 11.375849 10.230684 -0.485538 1.844662 0.995331 32.868006 94.278170 0.583848 0.367419 -1.131965 0.118684 0.020957 0.016243 0.121610 -0.022358 -0.001661 -0.005478 -0.066226 0.143218 -0.063915 0.015389 0.048526 12.652100 13.358477 0.923548 2.700434 13.816420 1.939073 10.781404 -0.006725 118 O 2.089472 0.044815 13.524001 -0.699816 65.354022 0.10235545E+04 0.29034119E+05 13.222171 10.103603 -0.439502 1.847078 0.994268 33.130165 96.006632 0.577345 0.374001 -1.122303 0.118178 -0.090957 -0.017943 0.150204 -0.012739 0.009491 -0.072756 -0.002999 0.057938 -0.068715 -0.013460 0.082175 16.228092 9.250901 -2.156584 -0.374109 28.848063 4.606713 10.585312 0.007887 119 O 1.223588 2.526325 12.414621 -0.713084 45.412038 0.91898145E+03 0.25266089E+05 10.200704 9.492152 -0.144163 1.956661 0.995268 32.033999 90.118187 0.605928 0.367666 -1.131958 -0.033185 0.022329 -0.106234 0.113514 -0.010571 0.024758 0.037424 0.042528 -0.053629 -0.059837 0.018442 0.041395 10.966260 8.445751 -1.855478 0.930104 14.278688 -2.567772 10.174343 0.017847 120 O 1.005142 4.286405 14.413702 -0.801187 64.113535 0.12939248E+04 0.38962850E+05 13.014297 11.331198 -0.614425 1.758415 0.997303 36.445613 109.221999 0.546626 0.372112 -1.122446 0.065134 0.019365 -0.086064 0.109656 -0.025311 0.029904 0.022161 0.000635 -0.156330 -0.071184 0.019395 0.051788 15.053031 21.438332 -3.352144 -1.928641 11.493890 -0.034966 12.226871 0.005863 121 O -0.914142 6.451576 14.806378 -0.653679 45.003015 0.91934442E+03 0.25396852E+05 10.267308 9.622210 -0.275306 1.913503 0.993739 32.059582 91.794583 0.587086 0.377661 -1.119156 -0.028497 0.113579 -0.057084 0.130272 0.040328 -0.045808 0.055502 -0.009364 -0.238278 -0.121841 0.040318 0.081523 10.934206 8.852374 -0.405420 0.019321 14.246642 -1.905774 9.703602 -0.004309 122 O 5.652884 3.712600 15.028803 -0.776404 63.964473 0.12742995E+04 0.38271425E+05 12.950731 11.208261 -0.617410 1.758987 0.997427 36.303396 109.079710 0.551654 0.369689 -1.122933 -0.101894 -0.030717 -0.059803 0.122075 0.038672 -0.052227 -0.040199 -0.039843 0.042360 -0.064277 -0.025194 0.089471 14.969156 18.372562 4.648338 -1.034038 17.173484 -1.124714 9.361421 0.000493 123 O 3.003444 2.025454 0.999540 -0.720327 53.397723 0.10681990E+04 0.30499304E+05 11.375464 10.230375 -0.485559 1.844670 0.995331 32.866982 94.274329 0.583856 0.367420 -1.131965 -0.118706 -0.020952 0.016252 0.121631 -0.022342 0.001688 0.005478 -0.066199 0.143237 -0.063900 0.015369 0.048531 12.651630 13.357967 0.923537 -2.700295 13.815926 -1.938923 10.780997 -0.006324 124 O 3.983333 4.348795 27.253951 -0.699822 65.352462 0.10235336E+04 0.29033325E+05 13.221856 10.103414 -0.439454 1.847098 0.994267 33.129860 96.004856 0.577359 0.373995 -1.122310 -0.118182 0.090983 -0.017937 0.150222 -0.012734 -0.009493 0.072758 -0.002999 0.057946 -0.068716 -0.013462 0.082177 16.227641 9.250707 -2.156464 0.374079 28.847135 -4.606521 10.585081 0.008316 125 O 4.849217 1.867284 26.144571 -0.713070 45.410326 0.91893845E+03 0.25264592E+05 10.200420 9.491904 -0.144182 1.956666 0.995268 32.033285 90.115388 0.605939 0.367664 -1.131960 0.033190 -0.022332 -0.106215 0.113499 -0.010587 -0.024758 -0.037401 0.042507 -0.053674 -0.059823 0.018440 0.041383 10.965942 8.445547 -1.855390 -0.930057 14.278237 2.567683 10.174042 0.018475 126 O 5.067662 0.107204 0.683752 -0.801107 64.107430 0.12937847E+04 0.38957493E+05 13.013367 11.330482 -0.614390 1.758455 0.997302 36.443063 109.211995 0.546652 0.372105 -1.122453 -0.065150 -0.019355 -0.086013 0.109624 -0.025310 -0.029899 -0.022144 0.000647 -0.156032 -0.071103 0.019362 0.051741 15.051841 21.436404 -3.351766 1.928451 11.493011 0.034961 12.226108 0.006280 127 O 4.085956 6.729252 1.076428 -0.653665 45.004231 0.91937677E+03 0.25397980E+05 10.267477 9.622365 -0.275236 1.913510 0.993740 32.060150 91.796764 0.587082 0.377660 -1.119156 0.028502 -0.113606 -0.057099 0.130304 0.040341 0.045799 -0.055525 -0.009398 -0.238347 -0.121868 0.040311 0.081557 10.934380 8.852486 -0.405398 -0.019329 14.246876 1.905802 9.703779 -0.003751 128 O 0.419920 0.681009 1.298853 -0.776386 63.964375 0.12743007E+04 0.38271499E+05 12.950744 11.208277 -0.617346 1.759001 0.997427 36.303440 109.080179 0.551652 0.369689 -1.122932 0.101913 0.030737 -0.059815 0.122102 0.038659 0.052232 0.040205 -0.039871 0.042315 -0.064283 -0.025187 0.089470 14.969154 18.372386 4.648338 1.034008 17.173613 1.124729 9.361463 0.000864 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.939305 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 5854 The rms potential error without charges in kcal/mol is= 7.00135 The rms potential error with partial charges in kcal/mol is= 2.96333 The RRMSE value at monopole order= 0.42325 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.95354 The RRMSE value at monopole order with cloud penetration is= 0.42185 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 2.10346 The RRMSE value at dipole order= 0.30044 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 2.08748 The RRMSE value at dipole order with cloud penetration= 0.29815 ****************************************************** 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.