312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 27.999900 0.000000 0.000000 }, { 0.000000 27.999900 0.000000 }, { 13.999947 13.999947 21.984597 }] Cu 40.629392 14.001767 21.740788 0.908003 Cu 29.375112 14.002607 21.740788 0.908194 Cu 21.007764 8.363289 10.750028 0.910356 Cu 21.003144 19.637588 10.748489 0.910735 Cu 12.640135 28.004800 0.241611 0.912063 Cu 1.365975 27.998920 0.238533 0.907656 Cu 21.006643 33.637118 11.235888 0.912935 Cu 21.002163 22.363239 11.234129 0.910417 H 16.630678 16.922157 19.459666 0.112348 H 16.900317 18.746351 17.854790 0.105448 H 12.632853 18.830630 17.226031 0.114581 H 12.356073 17.006577 18.825850 0.114124 H 25.365807 39.082958 19.463623 0.112252 H 25.096308 37.257784 17.858968 0.105636 H 29.363913 37.173645 17.231307 0.115183 H 29.640552 38.997838 18.829587 0.113419 H 23.925773 32.360183 8.466488 0.112178 H 25.750247 32.094184 6.859854 0.105431 H 25.828927 8.362869 6.236371 0.114191 H 24.006133 8.635588 7.836410 0.113088 H 18.079814 23.638914 8.466708 0.112466 H 16.254081 23.906454 6.861613 0.105316 H 16.171201 19.638429 6.237690 0.113933 H 17.995535 19.363610 7.836629 0.112916 H 16.639500 25.079230 2.526030 0.112083 H 16.903539 23.254196 4.131785 0.105772 H 12.634814 23.176217 4.752410 0.113763 H 12.363775 25.000410 3.152371 0.112703 H 25.364269 2.923469 2.522952 0.112068 H 25.098130 4.747802 4.128927 0.106289 H 29.366014 4.826342 4.753510 0.114121 H 29.639714 3.003129 3.153251 0.113269 H 23.926053 9.638264 13.518988 0.112369 H 25.747026 9.905523 15.128920 0.105298 H 25.827246 33.636978 15.753063 0.114883 H 24.007532 33.363139 14.149506 0.114156 H 18.077714 18.359673 13.517229 0.112663 H 16.254360 18.095353 15.125623 0.105539 H 16.178060 22.364078 15.746687 0.115199 H 17.999594 22.635257 14.144670 0.114202 H 25.366089 25.078810 2.523172 0.112152 H 25.099530 23.253776 4.127608 0.105217 H 29.367274 23.172857 4.752850 0.115274 H 29.641394 24.997610 3.153690 0.113653 H 16.644680 2.926409 2.524491 0.111996 H 16.910119 4.751162 4.131126 0.104876 H 12.641814 4.829842 4.754169 0.115040 H 12.369235 3.006629 3.153910 0.113792 H 18.079254 9.640364 13.514371 0.112483 H 16.254640 9.906503 15.121226 0.105543 H 16.174980 33.638518 15.744049 0.113662 H 17.997774 33.364959 14.144010 0.112289 H 23.925213 18.364153 13.517229 0.112269 H 25.751226 18.097733 15.121885 0.106003 H 25.830886 22.365898 15.746468 0.114697 H 24.005992 22.639037 14.147968 0.112954 H 25.372387 16.925377 19.459446 0.112489 H 25.104428 18.748451 17.852372 0.105800 H 29.372033 18.829510 17.225591 0.113983 H 29.647272 17.007277 18.826949 0.113610 H 16.633898 39.079178 19.460326 0.111807 H 16.903397 37.255125 17.854351 0.106045 H 12.635933 37.171405 17.226910 0.114602 H 12.359153 38.994338 18.827169 0.113092 H 18.080234 32.362983 8.470006 0.112102 H 16.256041 32.097824 6.862932 0.105479 H 16.177921 8.366229 6.240768 0.114437 H 18.000855 8.638528 7.841466 0.113096 H 23.925493 23.640734 8.464729 0.112305 H 25.748147 23.905754 6.856116 0.105143 H 25.825427 19.636889 6.234392 0.115308 H 24.004453 19.365430 7.836849 0.113276 H 38.482780 16.114220 21.326378 0.105103 H 36.064848 16.172319 21.090483 0.112824 H 31.522565 39.891455 21.323300 0.105621 H 33.940076 39.834895 21.088065 0.113678 H 23.116296 10.534261 10.339576 0.106833 H 23.142196 12.942672 10.091809 0.113791 H 18.833151 17.461156 10.278898 0.114707 H 18.800251 15.050225 10.036408 0.115533 H 10.453203 25.829628 0.714499 0.114303 H 8.034431 25.802048 0.946437 0.116938 H 3.522107 2.104752 0.652503 0.105569 H 5.937659 2.151512 0.900049 0.112620 H 23.113916 31.484206 11.658432 0.107576 H 23.160256 29.080275 11.902241 0.113820 H 18.892511 24.515731 11.656013 0.107485 H 18.845751 26.919802 11.900043 0.113039 H 3.501667 25.885067 0.656020 0.105375 H 5.915679 25.814088 0.898071 0.113465 H 10.467203 2.108392 0.658219 0.107449 H 8.057951 2.139892 0.891475 0.113383 H 18.834971 31.444446 11.689210 0.114107 H 18.819851 29.029175 11.934119 0.116435 H 23.171316 24.555631 11.691848 0.114550 H 23.186436 26.970622 11.936757 0.115404 H 31.519485 16.111420 21.318464 0.105388 H 33.937416 16.171199 21.081250 0.115399 H 38.483340 39.894255 21.321102 0.105220 H 36.066108 39.835735 21.084108 0.113718 H 18.837491 10.536921 10.283075 0.113928 H 18.801651 12.947712 10.039486 0.116673 H 23.111676 17.469136 10.338916 0.107737 H 23.140936 15.060445 10.093788 0.112922 C 37.938602 15.180003 21.283948 0.093630 C 36.532307 15.203103 21.148303 -0.175716 C 14.299546 15.744901 20.274635 0.591364 C 14.472586 16.815337 19.266421 -0.012232 C 15.751201 17.318636 18.967211 -0.092344 C 15.907441 18.356872 18.043858 -0.122153 C 14.788005 18.916030 17.405865 0.003205 C 13.511629 18.413572 17.702877 -0.102461 C 13.355250 17.368755 18.616777 -0.093038 C 32.066323 40.825811 21.281530 0.093831 C 33.472478 40.803691 21.146544 -0.175498 C 27.700158 40.259793 20.277493 0.590868 C 27.524319 39.189357 19.270159 -0.011443 C 26.245284 38.686199 18.971608 -0.091616 C 26.089044 37.646843 18.048695 -0.122795 C 27.209460 37.087545 17.411801 0.002024 C 28.485276 37.590563 17.707933 -0.102012 C 28.641655 38.635659 18.620954 -0.093683 C 22.173679 11.063319 10.288352 0.101328 C 22.175779 12.469894 10.147430 -0.179422 C 22.749217 6.693235 9.284315 0.592108 C 23.817694 6.518796 8.275222 -0.012087 C 24.321692 5.240600 7.974913 -0.092016 C 25.360488 5.086321 7.051120 -0.121662 C 25.917827 6.207857 6.414226 0.001775 C 25.413688 7.483112 6.712557 -0.101725 C 24.369292 7.637112 7.626237 -0.091988 C 19.769328 16.919498 10.257573 0.076016 C 19.765408 15.520063 10.119510 -0.171742 C 19.257490 21.305683 9.283216 0.592488 C 18.186634 21.480262 8.275662 -0.013076 C 17.682776 22.758878 7.975572 -0.092079 C 16.643420 22.913997 7.052219 -0.122309 C 16.084262 21.793161 6.415545 0.004323 C 16.587980 20.517766 6.713656 -0.102748 C 17.632936 20.362366 7.626896 -0.091414 C 9.912524 26.766504 0.730328 0.078781 C 8.510709 26.764684 0.863335 -0.174149 C 14.309349 26.258866 1.706444 0.590976 C 14.480848 25.188570 2.714878 -0.012702 C 15.758483 24.683451 3.016507 -0.090647 C 15.911783 23.644795 3.940519 -0.123448 C 14.789967 23.087737 4.576973 0.003655 C 13.514991 23.592155 4.277323 -0.101960 C 13.361972 24.636692 3.362984 -0.092002 C 4.061805 1.168296 0.698451 0.092876 C 5.467540 1.184396 0.839372 -0.175233 C 27.696241 1.744534 1.705345 0.593216 C 27.523061 2.814550 2.713779 -0.012135 C 26.244586 3.319108 3.014088 -0.091857 C 26.090446 4.357764 3.938101 -0.123884 C 27.211562 4.914962 4.575214 0.004919 C 28.486538 4.410824 4.276884 -0.102521 C 28.641097 3.366428 3.362764 -0.092135 C 22.175499 30.947308 11.704380 0.099649 C 22.189219 29.541993 11.843762 -0.180020 C 22.749777 35.305772 12.701601 0.592479 C 23.818253 35.479651 13.710694 -0.012095 C 24.321411 36.758127 14.011443 -0.092099 C 25.358387 36.913106 14.937215 -0.122595 C 25.915305 35.791990 15.574768 0.002303 C 25.412287 34.516455 15.275997 -0.101120 C 24.369711 34.361755 14.360339 -0.094177 C 19.830788 25.052769 11.703061 0.100050 C 19.816928 26.457944 11.842663 -0.178678 C 19.257349 20.691504 12.698083 0.592071 C 18.187193 20.518185 13.706737 -0.012858 C 17.682355 19.240269 14.008365 -0.091616 C 16.644259 19.087250 14.933257 -0.123320 C 16.087060 20.209206 15.569492 0.004020 C 16.592459 21.483761 15.270501 -0.103649 C 17.636295 21.636921 14.355502 -0.092667 C 4.050465 26.816624 0.700429 0.094266 C 5.455780 26.786384 0.839812 -0.176712 C 27.696241 26.257046 1.705785 0.592701 C 27.524321 25.187170 2.714438 -0.012236 C 26.246406 24.682891 3.014748 -0.091940 C 26.091566 23.643815 3.937661 -0.122060 C 27.212262 23.085637 4.574555 0.003765 C 28.487938 23.589355 4.276884 -0.104249 C 28.642497 24.634592 3.363204 -0.092403 C 9.936184 1.166896 0.704167 0.099496 C 8.528489 1.172356 0.838053 -0.178050 C 14.312429 1.748034 1.706444 0.592794 C 14.486028 2.817910 2.715098 -0.012375 C 15.764223 3.322188 3.015847 -0.092154 C 15.917943 4.360704 3.940079 -0.121369 C 14.796687 4.918042 4.576973 0.000821 C 13.521711 4.414184 4.278203 -0.101536 C 13.367712 3.369788 3.364083 -0.092548 C 19.774788 30.909508 11.717131 0.079080 C 19.780808 29.509093 11.855853 -0.174311 C 19.260009 35.307592 12.698743 0.591683 C 18.188033 35.481611 13.705418 -0.012989 C 17.683475 36.759807 14.005727 -0.091694 C 16.644819 36.914226 14.930180 -0.123266 C 16.087480 35.793250 15.567513 0.003529 C 16.591059 34.517995 15.268303 -0.102214 C 17.635455 34.363715 14.354183 -0.090658 C 22.231219 25.090569 11.718450 0.075956 C 22.225339 26.490844 11.857392 -0.171378 C 22.746837 20.696404 12.700062 0.592947 C 23.816853 20.522665 13.708495 -0.013222 C 24.321551 19.244329 14.008585 -0.091345 C 25.360907 19.089770 14.931499 -0.124379 C 25.919365 20.211026 15.567953 0.005090 C 25.414667 21.486281 15.270501 -0.103783 C 24.369291 21.640701 14.357481 -0.091175 C 32.064783 15.177763 21.278672 0.096174 C 33.470938 15.201843 21.143246 -0.178667 C 27.704218 15.747421 20.275514 0.593896 C 27.530619 16.817297 19.266861 -0.012918 C 26.252144 17.321016 18.966991 -0.091330 C 26.097024 18.359252 18.042759 -0.122774 C 27.216880 18.916870 17.404546 0.002889 C 28.492976 18.413572 17.702437 -0.101374 C 28.648515 17.369875 18.617216 -0.092772 C 37.938742 40.828051 21.281090 0.093730 C 36.532867 40.805091 21.145225 -0.176899 C 14.300666 40.256013 20.274635 0.592241 C 14.475246 39.185997 19.267081 -0.012924 C 15.754421 38.682699 18.967871 -0.090877 C 15.910661 37.644463 18.044078 -0.123630 C 14.790945 37.086145 17.405645 0.004160 C 13.514569 37.588323 17.703536 -0.103362 C 13.358330 38.632439 18.617656 -0.091122 C 19.772968 11.079839 10.261091 0.079322 C 19.767228 12.479134 10.121928 -0.176055 C 19.260710 6.694635 9.286953 0.592305 C 18.189714 6.521596 8.279619 -0.012397 C 17.684876 5.243680 7.978870 -0.091058 C 16.646500 5.090101 7.054417 -0.122337 C 16.089722 6.211357 6.417084 0.001105 C 16.593440 7.486472 6.716514 -0.100884 C 17.637556 7.640192 7.631073 -0.093696 C 22.170039 16.938818 10.287033 0.098163 C 22.173819 15.531963 10.147430 -0.175611 C 22.747117 21.308763 9.284095 0.592227 C 23.816434 21.482082 8.275002 -0.013113 C 24.320712 22.760278 7.973374 -0.092425 C 25.358668 22.913717 7.048262 -0.121658 C 25.916147 21.792041 6.412028 0.002967 C 25.410888 20.517066 6.710798 -0.103737 C 24.367472 20.363766 7.626017 -0.090731 C 35.773929 14.004007 21.115986 0.095890 C 34.230295 14.003167 21.115106 0.093111 C 20.972904 13.228131 10.104780 0.098705 C 20.972204 14.772466 10.104121 0.093247 C 7.765772 27.973020 0.876746 0.095365 C 6.221018 27.981420 0.873228 0.094848 C 20.993623 28.771996 11.879377 0.096367 C 21.012523 27.227941 11.879597 0.095673 C 14.933604 20.069626 16.488668 0.356454 C 27.066381 35.933389 16.495483 0.358648 C 27.070163 6.066878 5.495050 0.355870 C 14.931226 21.935681 5.497029 0.356116 C 27.068483 21.932181 5.491972 0.356845 C 14.938226 6.070378 5.496589 0.359688 C 14.934444 35.933809 16.486469 0.356589 C 27.073521 20.069346 16.485590 0.355926 N 38.620819 14.003867 21.387056 -0.235767 N 31.383405 14.001627 21.384418 -0.238729 N 21.011124 10.363322 10.389921 -0.246025 N 21.006924 17.637416 10.387282 -0.243604 N 10.634362 28.003540 0.602818 -0.245416 N 3.374128 27.995560 0.594683 -0.236046 N 21.008183 31.637225 11.597095 -0.244814 N 20.997963 24.362991 11.595996 -0.243722 O 13.132090 15.298163 20.515806 -0.556454 O 15.315942 15.296343 20.895920 -0.557605 O 28.867754 40.706392 20.516246 -0.556745 O 26.684742 40.707932 20.900756 -0.556763 O 22.302759 7.860411 9.524167 -0.556383 O 22.302339 33.678418 9.908678 -0.558148 O 19.705628 20.138787 9.523068 -0.557408 O 19.705348 22.320819 9.906919 -0.557643 O 13.143153 26.708544 1.466812 -0.556206 O 15.325885 26.704764 1.083181 -0.557719 O 28.862857 1.295835 1.464614 -0.558126 O 26.679565 1.298215 1.082741 -0.558622 O 22.301779 34.139016 12.461969 -0.557652 O 22.303599 8.320729 12.077019 -0.557987 O 19.705628 21.858260 12.458891 -0.557319 O 19.704368 19.676368 12.073941 -0.557932 O 28.862997 26.703644 1.463954 -0.557123 O 26.679425 26.704904 1.084280 -0.558730 O 13.144833 1.301155 1.466373 -0.557245 O 15.327985 1.300035 1.083401 -0.559384 O 19.708568 34.140276 12.460430 -0.557083 O 19.708428 8.322549 12.075040 -0.557333 O 22.299119 21.863440 12.459990 -0.556977 O 22.299539 19.681268 12.076359 -0.558124 O 28.871114 15.298723 20.514927 -0.557797 O 26.688102 15.301662 20.899437 -0.558874 O 13.133630 40.704572 20.514707 -0.557454 O 15.316922 40.702752 20.897459 -0.557902 O 19.710388 7.861391 9.525266 -0.557210 O 19.707868 33.679258 9.910876 -0.557945 O 22.299119 20.141727 9.523288 -0.557524 O 22.300099 22.323619 9.908238 -0.557154 O 14.074427 20.935803 16.491526 -0.404559 O 27.926958 35.068333 16.499220 -0.405787 O 27.932699 6.929975 5.495270 -0.404195 O 14.067569 21.073704 5.498128 -0.404750 O 27.928500 21.066284 5.488674 -0.404889 O 14.075549 6.933614 5.495710 -0.405844 O 14.072887 35.069733 16.486909 -0.404584 O 27.935778 20.933003 16.484930 -0.404391 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 40.629392 14.001767 21.740788 0.908003 65.117875 0.92817148E+03 0.24494240E+05 13.596750 10.236042 1.263003 2.354602 0.994559 39.180064 93.693858 0.548281 0.423318 -1.141308 -0.053553 0.000302 -0.009254 0.054348 0.000274 -0.061879 0.000278 -0.343812 0.310482 -0.234966 0.114798 0.120169 19.177867 18.757592 -0.013485 -2.254803 18.645799 -0.003145 20.130210 -0.722800 2 Cu 29.375112 14.002607 21.740788 0.908194 65.133738 0.92816684E+03 0.24494036E+05 13.598524 10.235408 1.259865 2.353786 0.994475 39.176525 93.684597 0.548348 0.423268 -1.141344 0.053892 0.000124 -0.008574 0.054570 0.000286 0.062153 -0.000678 -0.343142 0.309482 -0.234590 0.114529 0.120061 19.187548 18.773703 0.028746 2.264772 18.658463 0.001935 20.130478 -0.723004 3 Cu 21.007764 8.363289 10.750028 0.910356 65.086501 0.92423554E+03 0.24365999E+05 13.597151 10.217229 1.261535 2.354858 0.994541 39.154503 93.605089 0.548516 0.423560 -1.141074 -0.000623 0.057403 -0.009832 0.058243 0.000402 0.000294 0.062124 0.338794 0.307587 -0.232192 0.114027 0.118165 19.197373 18.696923 0.019749 -0.013996 18.738048 2.226865 20.157148 -0.723861 4 Cu 21.003144 19.637588 10.748489 0.910735 65.090738 0.92477465E+03 0.24383419E+05 13.597668 10.219972 1.274134 2.358322 0.994694 39.152561 93.602243 0.548470 0.423540 -1.141103 -0.000352 -0.057393 -0.010728 0.058388 -0.000054 -0.000296 -0.061930 0.339617 0.307264 -0.232472 0.113857 0.118615 19.196580 18.695451 -0.021693 -0.025440 18.739462 -2.222581 20.154828 0.724091 5 Cu 12.640135 28.004800 0.241611 0.912063 65.042317 0.92465104E+03 0.24377477E+05 13.579109 10.209142 1.257898 2.353928 0.994519 39.124959 93.507706 0.549621 0.422700 -1.141758 -0.056311 0.000589 0.010124 0.057217 -0.000813 0.061863 0.000861 -0.338334 0.307667 -0.231890 0.113877 0.118014 19.151546 18.635789 -0.013127 2.229707 18.676221 0.018598 20.142627 0.722875 6 Cu 1.365975 27.998920 0.238533 0.907656 65.119476 0.92751989E+03 0.24471798E+05 13.593232 10.229527 1.271841 2.357193 0.994675 39.179668 93.670997 0.548712 0.423077 -1.141515 0.052926 -0.000472 0.010546 0.053969 0.000542 -0.062257 0.000036 -0.343702 0.312047 -0.235283 0.115438 0.119845 19.175340 18.725854 -0.048153 -2.246784 18.657197 0.005453 20.142967 0.723062 7 Cu 21.006643 33.637118 11.235888 0.912935 64.931148 0.92178283E+03 0.24283076E+05 13.573953 10.201874 1.253808 2.353297 0.994495 39.095050 93.401160 0.549121 0.423411 -1.141273 0.000539 -0.057117 0.010022 0.057992 -0.001268 0.000540 0.062451 0.338263 0.308807 -0.232241 0.114543 0.117697 19.161244 18.661994 -0.097317 0.015017 18.701707 2.217048 20.120031 0.723680 8 Cu 21.002163 22.363239 11.234129 0.910417 65.077721 0.92443924E+03 0.24371461E+05 13.593454 10.216136 1.277660 2.359329 0.994717 39.152059 93.583726 0.548753 0.423376 -1.141256 -0.000235 0.056963 0.010984 0.058013 0.000289 -0.000476 -0.062506 0.339878 0.306347 -0.232667 0.113733 0.118934 19.191193 18.692179 -0.067459 -0.015358 18.728197 -2.216742 20.153201 -0.723970 9 H 16.630678 16.922157 19.459666 0.112348 1.809059 0.14928977E+02 0.16726085E+03 2.250136 2.102678 -1.329941 2.212879 0.996458 3.869354 10.704636 0.492261 1.110572 -0.752237 0.043245 -0.017812 0.021347 0.051411 -0.000916 0.005863 -0.009482 0.027945 -0.035328 -0.019990 -0.001169 0.021160 2.319656 2.577961 -0.343210 0.425287 2.106504 -0.511218 2.274502 0.000207 10 H 16.900317 18.746351 17.854790 0.105448 1.997057 0.16710477E+02 0.19224343E+03 2.400358 2.223470 -1.346754 2.200438 0.995689 3.946235 11.001305 0.479886 1.109443 -0.753714 0.048914 0.014563 -0.002398 0.051092 0.003472 0.005287 -0.011165 0.029257 -0.048569 -0.024375 0.000802 0.023573 2.557119 3.089803 0.633770 -0.502370 2.240362 -0.468359 2.341191 -0.000107 11 H 12.632853 18.830630 17.226031 0.114581 1.930608 0.16023396E+02 0.18210690E+03 2.339046 2.172293 -1.335349 2.214476 0.996018 3.822857 10.534455 0.488001 1.104367 -0.755852 -0.045033 0.018450 -0.019970 0.052604 -0.001558 0.006493 -0.014161 0.038915 -0.015505 -0.026458 0.002331 0.024127 2.411454 2.876586 -0.369523 0.407738 2.155315 -0.436896 2.202462 0.000108 12 H 12.356073 17.006577 18.825850 0.114124 1.820182 0.14639630E+02 0.16325318E+03 2.264275 2.083021 -1.306991 2.223395 0.996587 3.847603 10.626956 0.494181 1.111446 -0.751930 -0.048014 -0.015272 0.007413 0.050927 0.002722 0.003242 -0.008214 0.030393 -0.036934 -0.019490 -0.002301 0.021791 2.440928 3.113975 0.579053 -0.454843 2.136193 -0.407358 2.072614 -0.000206 13 H 25.365807 39.082958 19.463623 0.112252 1.823212 0.15075324E+02 0.16933589E+03 2.263191 2.114047 -1.333034 2.211216 0.996452 3.882059 10.758391 0.490490 1.111716 -0.751942 -0.043241 0.017723 0.020948 0.051212 -0.001109 -0.005961 0.009585 0.027967 -0.035310 -0.020082 -0.001166 0.021248 2.333323 2.597816 -0.345506 -0.429859 2.116029 0.512981 2.286123 0.000208 14 H 25.096308 37.257784 17.858968 0.105636 1.993723 0.16678583E+02 0.19177439E+03 2.396802 2.220702 -1.340517 2.202740 0.995679 3.944284 10.990973 0.480421 1.108799 -0.753865 -0.048980 -0.014561 -0.002295 0.051150 0.003450 -0.005158 0.011155 0.029099 -0.048323 -0.024269 0.000844 0.023425 2.552651 3.085170 0.631235 0.500219 2.235933 0.466404 2.336851 -0.000110 15 H 29.363913 37.173645 17.231307 0.115183 1.927965 0.15995795E+02 0.18169843E+03 2.335394 2.169151 -1.327645 2.217482 0.996016 3.822321 10.527119 0.488827 1.103075 -0.756142 0.044549 -0.018452 -0.019794 0.052124 -0.001526 -0.006611 0.014031 0.039272 -0.015319 -0.026468 0.002162 0.024306 2.407554 2.871358 -0.367861 -0.406392 2.152445 0.436200 2.198858 0.000109 16 H 29.640552 38.997838 18.829587 0.113419 1.817901 0.14615764E+02 0.16293120E+03 2.263179 2.081954 -1.312910 2.221448 0.996558 3.846340 10.623910 0.494051 1.112121 -0.751766 0.048587 0.015598 0.007579 0.051589 0.002537 -0.003459 0.008215 0.030066 -0.036835 -0.019426 -0.002201 0.021626 2.440157 3.111981 0.579812 0.454372 2.136806 0.407794 2.071683 -0.000205 17 H 23.925773 32.360183 8.466488 0.112178 1.806736 0.14908321E+02 0.16693496E+03 2.246071 2.099576 -1.317954 2.217413 0.996531 3.866615 10.686368 0.493312 1.108832 -0.752697 -0.017720 -0.043418 0.021415 0.051553 0.001070 -0.009591 -0.006062 -0.028129 -0.035800 -0.020207 -0.001221 0.021428 2.314467 2.099697 0.341544 -0.506673 2.575125 -0.423613 2.268581 0.000211 18 H 25.750247 32.094184 6.859854 0.105431 1.990442 0.16641189E+02 0.19122421E+03 2.393117 2.217302 -1.332933 2.205790 0.995717 3.943423 10.982708 0.481117 1.107890 -0.754070 0.014767 -0.049076 -0.002315 0.051302 -0.003311 -0.011154 -0.005037 -0.029263 -0.047911 -0.024174 0.000781 0.023393 2.548831 2.233483 -0.630420 -0.466506 3.077839 0.501249 2.335172 -0.000107 19 H 25.828927 8.362869 6.236371 0.114191 1.931788 0.16035184E+02 0.18224539E+03 2.337591 2.171118 -1.328575 2.216580 0.995897 3.827710 10.542480 0.488877 1.102361 -0.756316 0.018331 0.045069 -0.020371 0.052746 0.001615 -0.014107 -0.006551 -0.039541 -0.016575 -0.026609 0.002024 0.024586 2.409820 2.152750 0.367847 -0.435784 2.876043 -0.406936 2.200666 0.000106 20 H 24.006133 8.635588 7.836410 0.113088 1.819656 0.14637035E+02 0.16321213E+03 2.263846 2.082859 -1.314090 2.220603 0.996586 3.847631 10.625601 0.494207 1.111470 -0.751948 -0.015627 0.048671 0.007675 0.051691 -0.002584 -0.008314 -0.003439 -0.030245 -0.036803 -0.019554 -0.002156 0.021710 2.440237 2.137755 -0.579736 -0.408640 3.109839 0.454586 2.073117 -0.000206 21 H 18.079814 23.638914 8.466708 0.112466 1.806885 0.14909847E+02 0.16697286E+03 2.247332 2.100597 -1.323481 2.215481 0.996501 3.865760 10.688128 0.492822 1.109797 -0.752459 0.017676 0.043329 0.021395 0.051455 0.001288 0.009506 0.006010 -0.028092 -0.035750 -0.020077 -0.001347 0.021424 2.316137 2.102373 0.342677 0.507483 2.576868 0.423467 2.269171 -0.000209 22 H 16.254081 23.906454 6.861613 0.105316 1.993280 0.16669701E+02 0.19164087E+03 2.396040 2.219720 -1.339221 2.203338 0.995730 3.944798 10.990409 0.480669 1.108409 -0.753954 -0.014668 0.048995 -0.002518 0.051205 -0.003276 0.011146 0.005000 -0.029569 -0.048425 -0.024287 0.000674 0.023613 2.552420 2.235983 -0.631423 0.466946 3.083837 -0.501904 2.337439 0.000107 23 H 16.171201 19.638429 6.237690 0.113933 1.929063 0.16010219E+02 0.18187575E+03 2.334209 2.168485 -1.318722 2.220298 0.995947 3.827462 10.536462 0.489533 1.101404 -0.756543 -0.018295 -0.045013 -0.020360 0.052682 0.001699 0.014145 0.006672 -0.039159 -0.016797 -0.026515 0.001985 0.024530 2.406137 2.151052 0.366854 0.435136 2.870345 0.403846 2.197015 -0.000107 24 H 17.995535 19.363610 7.836629 0.112916 1.826818 0.14690988E+02 0.16403493E+03 2.273212 2.089113 -1.322743 2.216944 0.996484 3.859833 10.681468 0.492399 1.114048 -0.751190 0.015553 -0.048347 0.007557 0.051346 -0.002451 0.008104 0.003472 -0.029954 -0.035615 -0.019131 -0.002235 0.021366 2.453831 2.145328 -0.585671 0.411559 3.134157 -0.462837 2.082007 0.000207 25 H 16.639500 25.079230 2.526030 0.112083 1.815301 0.14991623E+02 0.16812359E+03 2.254400 2.106369 -1.325587 2.213947 0.996480 3.874746 10.721550 0.492124 1.109817 -0.752433 0.043238 0.017749 -0.021216 0.051329 0.000980 -0.005992 -0.009544 0.028262 -0.035710 -0.020174 -0.001256 0.021430 2.324114 2.587888 0.345149 -0.426801 2.108391 -0.510347 2.276063 -0.000209 26 H 16.903539 23.254196 4.131785 0.105772 1.990375 0.16640467E+02 0.19122822E+03 2.393990 2.217981 -1.337661 2.204183 0.995720 3.942474 10.983115 0.480771 1.108617 -0.753890 0.048843 -0.014796 0.002275 0.051085 -0.003291 -0.005021 -0.011066 0.029470 -0.048322 -0.024189 0.000634 0.023556 2.550348 3.078128 -0.631352 0.501637 2.236000 -0.468183 2.336914 0.000107 27 H 12.634814 23.176217 4.752410 0.113763 1.931941 0.16036693E+02 0.18225728E+03 2.337054 2.170713 -1.325251 2.217791 0.995883 3.828886 10.543762 0.489119 1.101847 -0.756444 -0.045468 -0.018551 0.020120 0.053069 0.001541 -0.006494 -0.014077 0.038995 -0.016026 -0.026404 0.002184 0.024220 2.409437 2.876796 0.367508 -0.404781 2.152482 -0.435217 2.199032 -0.000106 28 H 12.363775 25.000410 3.152371 0.112703 1.827888 0.14700745E+02 0.16415716E+03 2.273002 2.088915 -1.318107 2.218204 0.996480 3.862120 10.685260 0.492779 1.113098 -0.751414 -0.048341 0.015516 -0.007710 0.051352 -0.002440 -0.003468 -0.008091 0.030203 -0.036220 -0.019241 -0.002344 0.021585 2.453701 3.132838 -0.585780 0.463233 2.145600 -0.412218 2.082665 0.000205 29 H 25.364269 2.923469 2.522952 0.112068 1.809257 0.14929949E+02 0.16727160E+03 2.250000 2.102509 -1.324949 2.214790 0.996457 3.870439 10.707035 0.492372 1.110321 -0.752293 -0.043405 -0.017649 -0.021519 0.051561 0.001119 0.005850 0.009275 0.027919 -0.035835 -0.019832 -0.001416 0.021247 2.319403 2.580613 0.343475 0.426063 2.104390 0.509633 2.273204 -0.000209 30 H 25.098130 4.747802 4.128927 0.106289 1.989798 0.16639450E+02 0.19122487E+03 2.394390 2.218621 -1.342519 2.202482 0.995760 3.940492 10.979945 0.480443 1.109325 -0.753725 -0.048654 0.014468 0.002306 0.050812 -0.003340 0.004941 0.011066 0.029483 -0.047859 -0.024101 0.000623 0.023478 2.550056 3.078882 -0.630750 -0.500574 2.235079 0.467024 2.336208 0.000108 31 H 29.366014 4.826342 4.753510 0.114121 1.926603 0.15981635E+02 0.18146132E+03 2.331543 2.165973 -1.310891 2.223509 0.995967 3.825786 10.527608 0.490035 1.100819 -0.756679 0.044956 0.018216 0.020298 0.052583 0.001656 0.006717 0.014152 0.039181 -0.016670 -0.026535 0.001999 0.024537 2.403477 2.867266 0.366389 0.405349 2.147687 0.434335 2.195478 -0.000105 32 H 29.639714 3.003129 3.153251 0.113269 1.826218 0.14698150E+02 0.16408872E+03 2.270972 2.088517 -1.319944 2.218244 0.996503 3.852074 10.649353 0.492998 1.112871 -0.751600 0.048425 -0.015433 -0.007557 0.051384 -0.002674 0.003467 0.008253 0.030208 -0.036621 -0.019482 -0.002197 0.021679 2.448758 3.123008 -0.583130 -0.456943 2.144458 0.410457 2.078807 0.000205 33 H 23.926053 9.638264 13.518988 0.112369 1.805586 0.14895172E+02 0.16676529E+03 2.246091 2.099424 -1.323866 2.215475 0.996536 3.864930 10.683994 0.493015 1.109650 -0.752494 -0.017759 0.043339 -0.021265 0.051438 -0.001024 0.009637 -0.006020 -0.028209 -0.035547 -0.020230 -0.001175 0.021405 2.314807 2.099857 -0.341219 0.507476 2.574264 -0.424147 2.270300 -0.000210 34 H 25.747026 9.905523 15.128920 0.105298 1.998290 0.16718767E+02 0.19237588E+03 2.402004 2.224554 -1.345824 2.200665 0.995677 3.947499 11.008363 0.479564 1.109975 -0.753572 0.014388 0.049039 0.002546 0.051170 0.003550 0.011198 -0.005201 -0.029460 -0.048621 -0.024435 0.000762 0.023673 2.559463 2.240802 0.633748 0.470147 3.092079 0.506155 2.345509 0.000107 35 H 25.827246 33.636978 15.753063 0.114883 1.930567 0.16021107E+02 0.18205057E+03 2.336993 2.170447 -1.329739 2.216391 0.995974 3.825238 10.535635 0.488843 1.102649 -0.756245 0.018304 -0.044852 0.019948 0.052389 -0.001564 0.013994 -0.006530 -0.039159 -0.015760 -0.026385 0.002107 0.024277 2.409253 2.151545 -0.366868 0.436115 2.874611 -0.407321 2.201603 -0.000105 36 H 24.007532 33.363139 14.149506 0.114156 1.813588 0.14576624E+02 0.16239757E+03 2.260220 2.079604 -1.317605 2.219716 0.996580 3.842736 10.613252 0.494138 1.112591 -0.751633 -0.015537 -0.048200 -0.007599 0.051209 0.002565 0.008132 -0.003517 -0.029926 -0.036768 -0.019323 -0.002238 0.021561 2.436604 2.132754 0.577346 0.407803 3.105656 0.455796 2.071401 0.000206 37 H 18.077714 18.359673 13.517229 0.112663 1.819797 0.15043119E+02 0.16887368E+03 2.260135 2.111690 -1.331057 2.212356 0.996361 3.876168 10.736761 0.490827 1.111613 -0.752004 0.017606 -0.043084 -0.021425 0.051237 -0.001008 -0.009516 0.005652 -0.027991 -0.035626 -0.020030 -0.001133 0.021163 2.329471 2.111055 -0.343955 -0.510030 2.595312 0.428728 2.282047 0.000210 38 H 16.254360 18.095353 15.125623 0.105539 1.997697 0.16716139E+02 0.19233897E+03 2.401412 2.224289 -1.345756 2.200735 0.995703 3.947652 11.008766 0.479620 1.109884 -0.753584 -0.014370 -0.048853 0.002525 0.050985 0.003521 -0.011203 0.005213 -0.029559 -0.048900 -0.024501 0.000737 0.023764 2.558738 2.241572 0.634116 -0.470838 3.089427 -0.505611 2.345216 -0.000108 39 H 16.178060 22.364078 15.746687 0.115199 1.923181 0.15950834E+02 0.18105794E+03 2.331137 2.165770 -1.325386 2.218526 0.996032 3.819950 10.516383 0.489327 1.102739 -0.756209 -0.018127 0.044889 0.019507 0.052193 -0.001465 -0.013994 0.006792 -0.039007 -0.015356 -0.026360 0.002088 0.024271 2.402857 2.145935 -0.364331 -0.433231 2.867813 0.404795 2.194824 0.000107 40 H 17.999594 22.635257 14.144670 0.114202 1.813255 0.14571449E+02 0.16231817E+03 2.259291 2.078666 -1.306960 2.223776 0.996688 3.843316 10.612575 0.494475 1.111982 -0.751770 0.015521 0.047734 -0.007578 0.050763 0.002716 -0.008184 0.003233 -0.030620 -0.037361 -0.019558 -0.002413 0.021970 2.435970 2.133825 0.578866 -0.408202 3.103850 -0.455426 2.070234 -0.000204 41 H 25.366089 25.078810 2.523172 0.112152 1.811560 0.14955751E+02 0.16762901E+03 2.251865 2.104308 -1.328787 2.213180 0.996441 3.871385 10.710996 0.492180 1.110303 -0.752314 -0.043326 0.017662 -0.021562 0.051517 -0.000993 0.005768 -0.009530 0.028060 -0.035720 -0.020088 -0.001163 0.021251 2.321285 2.582658 -0.343775 0.425731 2.106685 -0.510380 2.274513 -0.000208 42 H 25.099530 23.253776 4.127608 0.105217 1.997020 0.16708498E+02 0.19221791E+03 2.400409 2.223421 -1.346627 2.200503 0.995659 3.946759 11.003236 0.479858 1.109525 -0.753688 -0.049070 -0.014724 0.002576 0.051296 0.003404 0.005301 -0.011125 0.029161 -0.048985 -0.024394 0.000807 0.023587 2.557273 3.089179 0.634186 -0.502848 2.240958 -0.469007 2.341681 0.000107 43 H 29.367274 23.172857 4.752850 0.115274 1.924543 0.15963224E+02 0.18124065E+03 2.332810 2.167105 -1.322874 2.219562 0.995989 3.819912 10.518806 0.488991 1.103241 -0.756094 0.044896 -0.018314 0.019499 0.052261 -0.001585 0.006657 -0.014048 0.038864 -0.015168 -0.026345 0.002199 0.024146 2.404693 2.869427 -0.367376 0.405075 2.149060 -0.434136 2.195591 -0.000105 44 H 29.641394 24.997610 3.153690 0.113653 1.822671 0.14661534E+02 0.16356711E+03 2.266698 2.084783 -1.307397 2.222971 0.996583 3.851752 10.642496 0.493874 1.111664 -0.751853 0.047970 0.015584 -0.007506 0.050994 0.002599 0.003249 -0.008103 0.030428 -0.037570 -0.019459 -0.002440 0.021899 2.444314 3.118257 0.581446 -0.457009 2.139175 -0.409003 2.075509 0.000205 45 H 16.644680 2.926409 2.524491 0.111996 1.811219 0.14952649E+02 0.16757930E+03 2.251131 2.103768 -1.325757 2.214233 0.996425 3.871389 10.709226 0.492374 1.109964 -0.752399 0.043456 -0.017633 -0.021585 0.051626 -0.001159 -0.005903 0.009498 0.027971 -0.035860 -0.020062 -0.001251 0.021314 2.320366 2.581884 -0.343659 -0.426025 2.105370 0.509420 2.273845 -0.000208 46 H 16.910119 4.751162 4.131126 0.104876 2.000703 0.16747460E+02 0.19276334E+03 2.402502 2.225332 -1.343107 2.201215 0.995709 3.950284 11.013040 0.479909 1.108848 -0.753862 0.048974 0.014455 0.002607 0.051129 0.003785 -0.005170 0.011378 0.029521 -0.049093 -0.024717 0.000910 0.023807 2.559344 3.091163 0.634718 0.503702 2.242916 0.469817 2.343952 0.000109 47 H 12.641814 4.829842 4.754169 0.115040 1.927402 0.15989840E+02 0.18160867E+03 2.334633 2.168493 -1.325814 2.218149 0.996012 3.822135 10.524977 0.489002 1.102816 -0.756208 -0.044716 0.018595 0.019718 0.052289 -0.001385 -0.006626 0.013942 0.039203 -0.015367 -0.026375 0.002126 0.024249 2.406833 2.872526 -0.367545 -0.405998 2.150349 0.434806 2.197625 -0.000104 48 H 12.369235 3.006629 3.153910 0.113792 1.814666 0.14588646E+02 0.16253693E+03 2.259379 2.079136 -1.312409 2.221512 0.996569 3.843562 10.609720 0.494751 1.111174 -0.752003 -0.048360 -0.015779 -0.007729 0.051453 0.002511 -0.003426 0.008150 0.030230 -0.037049 -0.019413 -0.002321 0.021734 2.435127 3.102733 0.577265 0.452824 2.133537 0.406983 2.069110 0.000205 49 H 18.079254 9.640364 13.514371 0.112483 1.821115 0.15055473E+02 0.16904587E+03 2.260888 2.112230 -1.328259 2.213035 0.996433 3.879109 10.745728 0.490882 1.111269 -0.752068 0.017762 0.043204 -0.021051 0.051237 0.000888 -0.009458 -0.005890 -0.027973 -0.035218 -0.019965 -0.001197 0.021161 2.330490 2.112383 0.344329 -0.510709 2.596029 -0.429442 2.283056 -0.000213 50 H 16.254640 9.906503 15.121226 0.105543 1.989909 0.16638289E+02 0.19118246E+03 2.392613 2.217063 -1.332077 2.206147 0.995715 3.943305 10.982119 0.481158 1.107844 -0.754078 -0.014844 0.049116 0.002277 0.051360 -0.003192 -0.011070 -0.004976 -0.029350 -0.048253 -0.024141 0.000678 0.023463 2.548229 2.233337 -0.630392 -0.466291 3.077142 0.500212 2.334206 0.000107 51 H 16.174980 33.638518 15.744049 0.113662 1.929688 0.16015291E+02 0.18195111E+03 2.334893 2.168975 -1.324190 2.218218 0.995866 3.828379 10.540132 0.489419 1.101554 -0.756503 -0.018663 -0.045564 0.020216 0.053226 0.001458 -0.014033 -0.006497 -0.038977 -0.015906 -0.026365 0.002190 0.024175 2.406951 2.151281 0.366545 -0.435387 2.871785 -0.404292 2.197787 -0.000107 52 H 17.997774 33.364959 14.144010 0.112289 1.830143 0.14725956E+02 0.16449171E+03 2.273941 2.090040 -1.315777 2.219012 0.996486 3.863545 10.687227 0.492934 1.112389 -0.751613 0.015526 -0.048698 -0.007759 0.051699 -0.002329 -0.008178 -0.003500 -0.030175 -0.036053 -0.019290 -0.002247 0.021537 2.454185 2.146441 -0.585219 -0.411917 3.133647 0.462190 2.082467 0.000208 53 H 23.925213 18.364153 13.517229 0.112269 1.806528 0.14902124E+02 0.16686005E+03 2.246771 2.099810 -1.322218 2.215922 0.996502 3.865517 10.685631 0.493013 1.109541 -0.752524 -0.017880 -0.043317 -0.021363 0.051502 0.001121 0.009394 0.006014 -0.028098 -0.035752 -0.019992 -0.001398 0.021389 2.315820 2.102304 0.342929 0.507747 2.576365 0.423884 2.268790 0.000209 54 H 25.751226 18.097733 15.121885 0.106003 1.989311 0.16629346E+02 0.19107968E+03 2.393913 2.217871 -1.340888 2.203081 0.995741 3.940580 10.979345 0.480549 1.109248 -0.753738 0.014503 -0.048735 0.002373 0.050902 -0.003472 0.011066 0.004977 -0.029419 -0.047990 -0.024140 0.000646 0.023494 2.550164 2.235977 -0.631353 0.467153 3.079297 -0.500588 2.335217 -0.000108 55 H 25.830886 22.365898 15.746468 0.114697 1.925114 0.15970256E+02 0.18131181E+03 2.331074 2.165808 -1.317245 2.221237 0.995934 3.823733 10.523640 0.489816 1.101436 -0.756523 0.018145 0.044865 0.020098 0.052403 0.001627 0.014156 0.006735 -0.039128 -0.016340 -0.026527 0.002054 0.024473 2.402878 2.148204 0.365692 0.434043 2.866216 0.403755 2.194214 0.000107 56 H 24.005992 22.639037 14.147968 0.112954 1.828328 0.14708410E+02 0.16427512E+03 2.274547 2.090483 -1.323880 2.216573 0.996531 3.859457 10.681275 0.492200 1.114188 -0.751180 -0.015362 0.048348 -0.007513 0.051284 -0.002581 0.008155 0.003447 -0.029867 -0.035922 -0.019215 -0.002168 0.021383 2.454756 2.147790 -0.586427 0.411894 3.133993 -0.461169 2.082485 -0.000207 57 H 25.372387 16.925377 19.459446 0.112489 1.804966 0.14887373E+02 0.16664970E+03 2.244863 2.098264 -1.322617 2.215713 0.996504 3.865700 10.683867 0.493385 1.109005 -0.752632 -0.043298 -0.017432 0.021718 0.051480 0.001397 -0.005930 -0.009542 0.027897 -0.036048 -0.020094 -0.001275 0.021369 2.313690 2.573087 0.341131 -0.423324 2.099792 -0.507259 2.268190 0.000208 58 H 25.104428 18.748451 17.852372 0.105800 1.992145 0.16657446E+02 0.19147189E+03 2.395504 2.219159 -1.340697 2.202845 0.995806 3.943436 10.987140 0.480629 1.108664 -0.753883 -0.048677 0.014427 -0.002339 0.050824 -0.003511 -0.005010 -0.011089 0.029670 -0.048163 -0.024239 0.000582 0.023657 2.552139 3.083042 -0.631468 0.502259 2.235750 -0.467433 2.337625 -0.000108 59 H 29.372033 18.829510 17.225591 0.113983 1.929572 0.16011385E+02 0.18189308E+03 2.334795 2.168709 -1.317545 2.221053 0.995918 3.826825 10.534971 0.489456 1.101552 -0.756514 0.045078 0.018636 -0.020327 0.052844 0.001472 -0.006627 -0.014138 0.039425 -0.016645 -0.026614 0.002065 0.024549 2.406967 2.871109 0.366951 -0.406297 2.150713 -0.435496 2.199080 0.000108 60 H 29.647272 17.007277 18.826949 0.113610 1.822530 0.14659453E+02 0.16354835E+03 2.267636 2.085505 -1.318117 2.219115 0.996603 3.849613 10.638912 0.493448 1.112592 -0.751649 0.048098 -0.015339 0.007525 0.051043 -0.002568 -0.003347 -0.008279 0.030446 -0.036821 -0.019546 -0.002250 0.021795 2.445546 3.119309 -0.581846 0.457716 2.140511 -0.409689 2.076817 -0.000205 61 H 16.633898 39.079178 19.460326 0.111807 1.812528 0.14962017E+02 0.16771500E+03 2.252294 2.104392 -1.328417 2.212996 0.996448 3.874096 10.718625 0.492300 1.109927 -0.752386 0.043439 0.017679 0.021622 0.051643 0.001190 0.005897 0.009399 0.027894 -0.035741 -0.019931 -0.001329 0.021260 2.322030 2.581343 0.343703 0.427189 2.107039 0.511858 2.277708 0.000207 62 H 16.903397 37.255125 17.854351 0.106045 1.988816 0.16629209E+02 0.19106737E+03 2.392906 2.217398 -1.337392 2.204422 0.995760 3.940426 10.976666 0.480778 1.108784 -0.753858 0.048670 -0.014502 -0.002524 0.050847 -0.003356 0.005069 0.011058 0.029569 -0.048236 -0.024201 0.000591 0.023610 2.548263 3.078252 -0.629889 -0.499485 2.232858 0.465659 2.333680 -0.000110 63 H 12.635933 37.171405 17.226910 0.114602 1.922733 0.15942339E+02 0.18091507E+03 2.329225 2.163968 -1.315623 2.222183 0.995932 3.821176 10.514164 0.490007 1.101491 -0.756516 -0.044743 -0.018229 -0.020205 0.052368 0.001746 0.006631 0.014173 0.039246 -0.016644 -0.026565 0.002024 0.024541 2.401033 2.862320 0.366459 0.404220 2.146986 0.434531 2.193793 0.000108 64 H 12.359153 38.994338 18.827169 0.113092 1.826015 0.14694247E+02 0.16402247E+03 2.269921 2.087515 -1.318711 2.218677 0.996535 3.852750 10.647986 0.493409 1.112098 -0.751784 -0.048392 0.015243 0.007570 0.051297 -0.002710 0.003349 0.008280 0.030457 -0.036774 -0.019561 -0.002250 0.021811 2.447834 3.123910 -0.581752 -0.457481 2.141656 0.409563 2.077938 -0.000205 65 H 18.080234 32.362983 8.470006 0.112102 1.822493 0.15066694E+02 0.16919800E+03 2.261563 2.112641 -1.329028 2.212777 0.996452 3.881331 10.751597 0.490981 1.110873 -0.752159 0.017672 -0.043348 0.021021 0.051316 -0.001074 0.009560 -0.005942 -0.027851 -0.035406 -0.020052 -0.001140 0.021192 2.331409 2.112970 -0.344879 0.510853 2.597705 -0.429574 2.283553 0.000212 66 H 16.256041 32.097824 6.862932 0.105479 1.997000 0.16709886E+02 0.19222395E+03 2.399417 2.222732 -1.339480 2.202859 0.995684 3.947197 11.001572 0.480220 1.108745 -0.753876 -0.014826 -0.049046 -0.002379 0.051293 0.003410 0.011174 -0.005196 -0.029066 -0.048410 -0.024299 0.000875 0.023425 2.556194 2.239654 0.633619 0.468553 3.087391 0.503277 2.341538 -0.000107 67 H 16.177921 8.366229 6.240768 0.114437 1.929150 0.16007977E+02 0.18185605E+03 2.335197 2.169066 -1.321523 2.219709 0.996016 3.825538 10.533630 0.489186 1.102150 -0.756364 -0.018450 0.044939 -0.019807 0.052462 -0.001636 0.013985 -0.006621 -0.039029 -0.015267 -0.026335 0.002115 0.024221 2.407345 2.150457 -0.366849 0.434958 2.873532 -0.404629 2.198047 0.000106 68 H 18.000855 8.638528 7.841466 0.113096 1.820526 0.14630774E+02 0.16318815E+03 2.267168 2.084158 -1.316374 2.219530 0.996496 3.856367 10.664724 0.493242 1.113333 -0.751342 0.015771 0.048393 0.007611 0.051464 0.002195 0.008095 -0.003451 -0.029707 -0.035991 -0.019085 -0.002190 0.021275 2.446894 2.140193 0.582991 0.410601 3.122797 0.461508 2.077690 -0.000206 69 H 23.925493 23.640734 8.464729 0.112305 1.818723 0.15032039E+02 0.16871695E+03 2.258963 2.110676 -1.330235 2.212581 0.996374 3.876903 10.737508 0.491031 1.111364 -0.752052 -0.017567 0.043371 0.021474 0.051485 -0.000896 -0.009505 0.005562 -0.027911 -0.035783 -0.020026 -0.001067 0.021093 2.328351 2.110640 -0.343722 -0.510139 2.592892 0.428232 2.281521 -0.000211 70 H 25.748147 23.905754 6.856116 0.105143 2.000483 0.16744011E+02 0.19273101E+03 2.403123 2.225720 -1.346500 2.200064 0.995750 3.950548 11.017215 0.479624 1.109463 -0.753690 0.014233 0.048917 -0.002581 0.051011 0.003616 -0.011207 0.005120 -0.029676 -0.049310 -0.024587 0.000704 0.023882 2.560552 2.242683 0.634545 -0.471035 3.092125 -0.506119 2.346846 0.000107 71 H 25.825427 19.636889 6.234392 0.115308 1.927726 0.15996317E+02 0.18171367E+03 2.335574 2.169473 -1.329542 2.216644 0.996077 3.822604 10.529649 0.488673 1.103367 -0.756059 0.018076 -0.044789 -0.019566 0.052111 -0.001563 -0.014053 0.006729 -0.039177 -0.015316 -0.026460 0.002123 0.024337 2.407721 2.150192 -0.366193 -0.434873 2.873655 0.406566 2.199317 -0.000106 72 H 24.004453 19.365430 7.836849 0.113276 1.817908 0.14618583E+02 0.16294867E+03 2.261724 2.080974 -1.307445 2.223234 0.996660 3.847153 10.621057 0.494653 1.110860 -0.752080 -0.015438 -0.048336 0.007734 0.051327 0.002755 -0.008201 0.003334 -0.030619 -0.037300 -0.019587 -0.002394 0.021981 2.438102 2.135817 0.578788 -0.408420 3.106671 -0.454945 2.071819 0.000206 73 H 38.482780 16.114220 21.326378 0.105103 2.000079 0.16121551E+02 0.18433282E+03 2.439974 2.209584 -1.333853 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39.834895 21.088065 0.113678 1.739510 0.14113272E+02 0.15552326E+03 2.171043 2.028841 -1.266043 2.244595 0.996681 3.766165 10.248363 0.508205 1.093703 -0.757029 0.013965 -0.044390 -0.003412 0.046660 -0.000455 -0.002325 0.001830 -0.022020 -0.065223 -0.022060 0.000089 0.021971 2.247006 2.621842 -0.451017 -0.046642 2.459351 0.069544 1.659827 0.000018 77 H 23.116296 10.534261 10.339576 0.106833 1.973431 0.15927447E+02 0.18155221E+03 2.420305 2.198131 -1.314565 2.233712 0.993702 3.861875 10.814007 0.472344 1.137607 -0.746933 0.054149 -0.030826 0.003067 0.062384 -0.004051 -0.000526 -0.003650 0.018072 -0.073274 -0.024923 0.002806 0.022116 2.599391 2.888073 -0.841946 0.041941 2.986821 -0.041352 1.923278 0.000071 78 H 23.142196 12.942672 10.091809 0.113791 1.732497 0.14051397E+02 0.15467492E+03 2.164148 2.023178 -1.261007 2.246005 0.996736 3.768654 10.250376 0.509361 1.092396 -0.757239 0.043984 0.013493 -0.003389 0.046132 0.000948 -0.001642 -0.002366 0.022260 -0.064962 -0.021966 -0.000101 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18.892511 24.515731 11.656013 0.107485 1.971099 0.15896825E+02 0.18116497E+03 2.420329 2.197249 -1.319763 2.231593 0.993697 3.864800 10.830618 0.471914 1.138883 -0.746521 -0.053691 -0.031138 -0.002580 0.062120 0.004109 -0.000575 0.003818 0.018192 -0.072534 -0.024732 0.002661 0.022071 2.602779 2.873694 0.847381 0.034658 3.011330 0.035994 1.923313 0.000073 88 H 18.845751 26.919802 11.900043 0.113039 1.725605 0.13989716E+02 0.15379613E+03 2.155861 2.016632 -1.259462 2.246128 0.996715 3.767529 10.234023 0.511086 1.090123 -0.757783 -0.044389 0.012619 0.003043 0.046248 -0.000585 -0.001966 0.002310 0.021882 -0.065150 -0.022042 0.000133 0.021909 2.232317 2.434525 -0.441560 -0.067502 2.612990 0.048803 1.649436 0.000007 89 H 3.501667 25.885067 0.656020 0.105375 2.000985 0.16128158E+02 0.18445309E+03 2.441702 2.210673 -1.336173 2.221481 0.993660 3.897531 10.939119 0.471313 1.136306 -0.746998 -0.031813 -0.053986 -0.002943 0.062731 0.004450 0.003783 -0.000782 -0.018921 -0.074739 -0.025457 0.002545 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33.937416 16.171199 21.081250 0.115399 1.728104 0.14004291E+02 0.15403201E+03 2.162048 2.021425 -1.259450 2.248737 0.996732 3.753826 10.207004 0.508945 1.094171 -0.756907 0.013703 0.043736 -0.003360 0.045955 0.000481 -0.002277 -0.002138 -0.022010 -0.064734 -0.021917 0.000002 0.021915 2.236994 2.607235 0.446507 -0.046789 2.448586 -0.072247 1.655161 0.000017 99 H 38.483340 39.894255 21.321102 0.105220 1.997085 0.16087057E+02 0.18384968E+03 2.438079 2.207594 -1.334889 2.222136 0.993639 3.891644 10.915529 0.471766 1.136039 -0.747107 0.031668 -0.054177 0.002662 0.062810 -0.004230 0.003679 0.001027 -0.018889 -0.075528 -0.025697 0.002760 0.022938 2.626813 3.049698 -0.865642 0.028687 2.897714 -0.026779 1.933026 0.000068 100 H 36.066108 39.835735 21.084108 0.113718 1.736360 0.14083924E+02 0.15510809E+03 2.167569 2.026042 -1.261227 2.246827 0.996676 3.764229 10.237689 0.508851 1.092960 -0.757212 -0.013423 -0.044246 -0.003693 0.046385 0.000741 0.002270 0.001931 -0.022473 -0.065328 -0.022091 -0.000150 0.022241 2.243149 2.616383 0.448872 0.047161 2.454861 0.071717 1.658204 0.000018 101 H 18.837491 10.536921 10.283075 0.113928 1.944043 0.15659785E+02 0.17785639E+03 2.402329 2.184676 -1.321595 2.235318 0.993516 3.829307 10.725056 0.471849 1.142930 -0.745600 -0.056626 -0.030823 0.000851 0.064477 0.004241 0.001657 -0.004165 0.019413 -0.077828 -0.026627 0.003050 0.023576 2.582598 2.824697 0.838364 -0.004966 3.006509 -0.008020 1.916588 0.000056 102 H 18.801651 12.947712 10.039486 0.116673 1.701818 0.13750042E+02 0.15055903E+03 2.141141 2.003444 -1.254758 2.252811 0.996709 3.731328 10.126325 0.511001 1.094666 -0.756748 -0.043865 0.013088 -0.004381 0.045985 -0.000205 0.003021 -0.002419 0.023119 -0.063527 -0.021664 -0.000699 0.022363 2.216002 2.412619 -0.438046 0.086781 2.592435 -0.056723 1.642953 0.000005 103 H 23.111676 17.469136 10.338916 0.107737 1.968876 0.15882447E+02 0.18094001E+03 2.418152 2.196217 -1.317214 2.233379 0.993743 3.857869 10.805438 0.472090 1.138845 -0.746611 0.053869 0.031055 0.002774 0.062241 0.003711 -0.000379 0.003650 0.018206 -0.072693 -0.024728 0.002779 0.021948 2.597572 2.883099 0.841479 0.042278 2.987661 0.041612 1.921955 -0.000071 104 H 23.140936 15.060445 10.093788 0.112922 1.736827 0.14092313E+02 0.15521706E+03 2.166292 2.024946 -1.260856 2.245517 0.996677 3.774071 10.263595 0.509651 1.091128 -0.757561 0.044534 -0.013819 -0.003209 0.046739 -0.000621 -0.001637 0.002358 0.021951 -0.065186 -0.022038 0.000114 0.021924 2.244697 2.443899 -0.448159 -0.064279 2.634171 0.045426 1.656020 -0.000006 105 C 37.938602 15.180003 21.283948 0.093630 33.001200 0.37569497E+03 0.84799130E+04 8.878047 6.378584 0.227087 2.072514 0.999732 26.640745 74.009403 0.668199 0.406111 -1.075449 0.015195 -0.062491 0.003492 0.064406 0.010790 -0.006909 0.000884 -0.030429 0.102372 -0.036380 0.001543 0.034837 11.994849 21.319624 0.640141 1.025633 9.559704 -0.099167 5.105220 0.001195 106 C 36.532307 15.203103 21.148303 -0.175716 42.533557 0.50888967E+03 0.12383182E+05 10.479543 7.423755 0.115347 1.990494 0.999795 30.758931 88.527078 0.619787 0.406120 -1.076172 0.001070 -0.022684 -0.001113 0.022736 -0.030089 -0.002843 -0.005275 -0.039250 0.002974 -0.037082 0.001340 0.035741 14.806720 28.125015 1.748240 1.074959 10.436898 -0.122119 5.858247 -0.000202 107 C 14.299546 15.744901 20.274635 0.591364 26.579276 0.25542939E+03 0.53263525E+04 8.362085 5.707887 -0.096679 2.028846 0.999438 22.446677 63.412305 0.614095 0.478312 -1.014680 -0.006018 -0.043314 0.037673 0.057720 -0.017673 -0.009998 0.100021 -0.057590 0.056364 -0.081629 -0.039889 0.121518 11.833071 9.613289 2.125323 -1.679260 12.792826 -8.083286 13.093097 -0.000018 108 C 14.472586 16.815337 19.266421 -0.012232 43.182658 0.44252303E+03 0.10374449E+05 10.753335 6.988159 -0.072025 1.979786 0.999031 27.357116 76.699859 0.631329 0.413829 -1.073613 0.004200 0.030700 -0.028736 0.042260 0.000914 -0.002277 0.012377 -0.031021 0.020312 -0.019251 -0.002872 0.022124 16.147202 12.123530 3.494998 -3.083814 18.106278 -12.480423 18.211799 -0.000014 109 C 15.751201 17.318636 18.967211 -0.092344 40.139128 0.47095324E+03 0.11260302E+05 10.113914 7.163423 0.039662 1.973635 0.999552 29.799792 85.512928 0.626959 0.408597 -1.072622 -0.028777 0.012148 -0.013662 0.034093 -0.017891 0.013287 0.011633 0.010190 -0.011938 -0.028791 0.007457 0.021334 13.730632 11.822202 3.259355 -2.816263 14.626484 -9.346002 14.743209 -0.000682 110 C 15.907441 18.356872 18.043858 -0.122153 40.141374 0.48646525E+03 0.11739119E+05 10.109432 7.280544 0.107962 1.989492 0.999642 30.408765 87.989963 0.621177 0.408608 -1.071398 -0.028300 -0.011318 0.020228 0.036580 0.005032 -0.010052 0.020096 0.038200 -0.069966 -0.038775 0.006147 0.032628 13.523072 11.176715 2.536359 -2.321567 14.212658 -9.321121 15.179844 -0.000450 111 C 14.788005 18.916030 17.405865 0.003205 41.844196 0.45283922E+03 0.10712510E+05 10.621907 7.140014 -0.196662 1.937382 0.998984 27.730653 78.934834 0.613301 0.422168 -1.064794 -0.014183 -0.011183 0.033678 0.038215 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33.470938 15.201843 21.143246 -0.178667 42.687815 0.51102385E+03 0.12448571E+05 10.505552 7.440206 0.118355 1.990702 0.999798 30.821522 88.765444 0.618967 0.406219 -1.076069 -0.001459 -0.025630 -0.000999 0.025691 0.028430 0.002983 -0.005516 -0.036795 0.010340 -0.036285 0.003738 0.032547 14.852700 28.228565 -1.759670 -1.066452 10.455009 -0.141377 5.874526 -0.000201 215 C 27.704218 15.747421 20.275514 0.593896 26.508538 0.25477314E+03 0.53095162E+04 8.349788 5.701697 -0.092175 2.030570 0.999408 22.418704 63.324766 0.614213 0.478504 -1.014528 0.006883 -0.043724 0.037691 0.058136 0.019465 0.010810 0.099206 -0.057165 0.054654 -0.081251 -0.039701 0.120952 11.813356 9.593360 -2.133919 1.673726 12.766059 -8.065749 13.080648 -0.000028 216 C 27.530619 16.817297 19.266861 -0.012918 43.207042 0.44286012E+03 0.10384208E+05 10.757653 6.990948 -0.072922 1.979364 0.999033 27.364213 76.723714 0.631193 0.413844 -1.073616 -0.003345 0.030569 -0.028833 0.042155 0.000253 0.001730 0.012333 -0.031757 0.021075 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9.508312 7.550068 0.155918 2.077956 0.998740 28.499186 76.528105 0.683832 0.363310 -1.132567 -0.037393 0.010935 -0.003570 0.039122 0.056709 0.034289 -0.038643 -0.050041 0.094434 -0.097211 0.035698 0.061513 11.827222 10.242275 2.334049 2.868232 11.645314 6.206931 13.594077 0.052133 301 O 19.710388 7.861391 9.525266 -0.557210 41.653639 0.58700480E+03 0.14466828E+05 9.720170 7.545931 0.149064 2.075865 0.998698 28.509703 76.604643 0.683218 0.363760 -1.131939 0.010240 -0.035311 0.008991 0.037849 0.039168 -0.056467 0.049658 0.021911 0.001746 -0.097349 0.034491 0.062858 13.224427 12.642540 5.723207 5.722393 14.947139 5.291021 12.083600 -0.051963 302 O 19.707868 33.679258 9.910876 -0.557945 40.585316 0.58967052E+03 0.14547264E+05 9.524054 7.562464 0.154922 2.077227 0.998748 28.527544 76.661609 0.682631 0.363704 -1.132118 0.009918 0.037442 -0.004045 0.038944 -0.056781 -0.039256 -0.034496 0.051363 0.096068 -0.097982 0.035447 0.062534 11.848741 11.700387 -2.340243 6.220303 10.249987 -2.854374 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0.000540 -0.040328 -0.156295 0.019222 0.137072 7.127290 8.052971 -2.577975 -0.856860 8.097776 -0.839397 5.231124 0.000051 306 O 27.926958 35.068333 16.499220 -0.405787 24.214496 0.34606078E+03 0.74633675E+04 6.544130 5.671259 0.708269 2.290257 0.999439 25.524202 63.878614 0.814865 0.348528 -1.145630 -0.044744 0.045040 0.000159 0.063487 -0.011768 -0.103980 -0.103010 0.000203 -0.039212 -0.155569 0.018301 0.137268 7.129657 8.063347 -2.576723 0.863374 8.091696 0.835942 5.233928 0.000004 307 O 27.932699 6.929975 5.495270 -0.404195 24.193853 0.34560139E+03 0.74510457E+04 6.541312 5.668095 0.710037 2.291026 0.999432 25.507856 63.829059 0.814956 0.348602 -1.145560 -0.046095 -0.046295 0.000693 0.065333 0.012419 0.102961 -0.103899 -0.000503 -0.043617 -0.156192 0.019685 0.136506 7.127471 8.073607 2.581565 -0.845897 8.077162 0.849295 5.231645 0.000003 308 O 14.067569 21.073704 5.498128 -0.404750 24.198955 0.34572996E+03 0.74544752E+04 6.541755 5.668871 0.709581 2.290858 0.999427 25.513969 63.846173 0.814964 0.348568 -1.145594 0.045647 0.045737 -0.000624 0.064621 0.011990 -0.103860 0.103449 -0.000178 -0.041587 -0.156117 0.018922 0.137195 7.127804 8.081688 2.576207 0.844648 8.068244 -0.854504 5.233479 -0.000045 309 O 27.928500 21.066284 5.488674 -0.404889 24.212805 0.34596584E+03 0.74608819E+04 6.544743 5.671166 0.706696 2.289888 0.999427 25.517193 63.861262 0.814716 0.348612 -1.145550 -0.045831 0.045377 0.000260 0.064495 -0.012337 0.103969 0.103541 0.000856 -0.041231 -0.156395 0.019207 0.137188 7.130947 8.062471 -2.582423 -0.858583 8.097122 -0.836862 5.233249 -0.000047 310 O 14.075549 6.933614 5.495710 -0.405844 24.222039 0.34615605E+03 0.74658743E+04 6.545435 5.671874 0.707840 2.290183 0.999440 25.526669 63.885002 0.814864 0.348508 -1.145656 0.044895 -0.044950 0.000127 0.063530 -0.011923 -0.103308 -0.103497 0.000212 -0.042162 -0.155780 0.018950 0.136830 7.132116 8.076833 -2.581123 0.851877 8.082487 0.847005 5.237027 0.000002 311 O 14.072887 35.069733 16.486909 -0.404584 24.189636 0.34561080E+03 0.74511810E+04 6.539759 5.667548 0.710811 2.291287 0.999442 25.511717 63.835122 0.815143 0.348525 -1.145641 0.045773 0.045678 -0.000007 0.064665 0.012032 0.103695 -0.103198 0.000171 -0.042086 -0.155888 0.019045 0.136843 7.125433 8.063747 2.574190 -0.849945 8.080402 0.849495 5.232151 0.000003 312 O 27.935778 20.933003 16.484930 -0.404391 24.201317 0.34579472E+03 0.74563112E+04 6.543238 5.670218 0.708709 2.290485 0.999428 25.510257 63.841297 0.814682 0.348668 -1.145497 -0.046310 -0.046187 0.000526 0.065408 0.013119 -0.104151 0.102813 -0.000045 -0.041530 -0.156419 0.020039 0.136379 7.129609 8.075864 2.577524 0.845836 8.080274 -0.852079 5.232689 0.000054 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000092 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= 3588990 The rms potential error without charges in kcal/mol is= 4.38905 The rms potential error with partial charges in kcal/mol is= 0.35024 The RRMSE value at monopole order= 0.07980 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.34892 The RRMSE value at monopole order with cloud penetration is= 0.07950 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29828 The RRMSE value at dipole order= 0.06796 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28944 The RRMSE value at dipole order with cloud penetration= 0.06595 ****************************************************** 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.