332 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 23.211000 0.000000 0.000000 }, { 0.000000 23.211000 0.000000 }, { 0.000000 0.000000 23.211000 }] Cu 16.097293 11.605500 0.000000 0.896691 Cu 7.113707 11.605500 0.000000 0.896685 Cu 0.000000 16.097293 11.605500 0.896699 Cu 0.000000 7.113707 11.605500 0.896679 Cu 11.605500 0.000000 16.097293 0.896682 Cu 11.605500 0.000000 7.113707 0.896675 Cu 0.000000 4.491793 11.605500 0.896690 Cu 0.000000 18.719207 11.605500 0.896692 Cu 4.491793 11.605500 0.000000 0.896680 Cu 18.719207 11.605500 0.000000 0.896684 Cu 11.605500 0.000000 18.719207 0.896680 Cu 11.605500 0.000000 4.491793 0.896678 H 15.446921 14.618288 20.219102 0.115570 H 15.430673 16.147893 18.492204 0.128028 H 7.764080 8.592712 20.219102 0.115567 H 7.780327 7.063107 18.492204 0.128030 H 7.764080 14.618288 2.991898 0.115567 H 7.780327 16.147893 4.718796 0.128029 H 15.446921 8.592712 2.991898 0.115569 H 15.430673 7.063107 4.718796 0.128029 H 20.219102 15.446921 14.618288 0.115571 H 18.492204 15.430673 16.147893 0.128026 H 20.219102 7.764080 8.592712 0.115565 H 18.492204 7.780327 7.063107 0.128025 H 2.991898 7.764080 14.618288 0.115568 H 4.718796 7.780327 16.147893 0.128027 H 2.991898 15.446921 8.592712 0.115571 H 4.718796 15.430673 7.063107 0.128027 H 14.618288 20.219102 15.446921 0.115568 H 16.147893 18.492204 15.430673 0.128028 H 8.592712 20.219102 7.764080 0.115563 H 7.063107 18.492204 7.780327 0.128027 H 14.618288 2.991898 7.764080 0.115564 H 16.147893 4.718796 7.780327 0.128027 H 8.592712 2.991898 15.446921 0.115568 H 7.063107 4.718796 15.430673 0.128031 H 3.012788 3.841421 14.597398 0.115570 H 4.542393 3.825173 16.324296 0.128027 H 20.198212 19.369580 14.597398 0.115569 H 18.668607 19.385827 16.324296 0.128027 H 3.012788 19.369580 8.613602 0.115568 H 4.542393 19.385827 6.886704 0.128027 H 20.198212 3.841421 8.613602 0.115570 H 18.668607 3.825173 6.886704 0.128026 H 3.841421 8.613602 20.198212 0.115566 H 3.825173 6.886704 18.668607 0.128030 H 19.369580 8.613602 3.012788 0.115566 H 19.385827 6.886704 4.542393 0.128029 H 19.369580 14.597398 20.198212 0.115568 H 19.385827 16.324296 18.668607 0.128028 H 3.841421 14.597398 3.012788 0.115563 H 3.825173 16.324296 4.542393 0.128028 H 8.613602 3.012788 19.369580 0.115568 H 6.886704 4.542393 19.385827 0.128030 H 8.613602 20.198212 3.841421 0.115566 H 6.886704 18.668607 3.825173 0.128027 H 14.597398 3.012788 3.841421 0.115564 H 16.324296 4.542393 3.825173 0.128026 H 14.597398 20.198212 19.369580 0.115568 H 16.324296 18.668607 19.385827 0.128029 H 7.764080 8.592712 2.991898 0.115565 H 7.780327 7.063107 4.718796 0.128028 H 15.446921 14.618288 2.991898 0.115570 H 15.430673 16.147893 4.718796 0.128028 H 15.446921 8.592712 20.219102 0.115570 H 15.430673 7.063107 18.492204 0.128029 H 7.764080 14.618288 20.219102 0.115566 H 7.780327 16.147893 18.492204 0.128028 H 2.991898 7.764080 8.592712 0.115565 H 4.718796 7.780327 7.063107 0.128024 H 2.991898 15.446921 14.618288 0.115572 H 4.718796 15.430673 16.147893 0.128027 H 20.219102 15.446921 8.592712 0.115570 H 18.492204 15.430673 7.063107 0.128026 H 20.219102 7.764080 14.618288 0.115566 H 18.492204 7.780327 16.147893 0.128025 H 8.592712 2.991898 7.764080 0.115563 H 7.063107 4.718796 7.780327 0.128027 H 14.618288 2.991898 15.446921 0.115568 H 16.147893 4.718796 15.430673 0.128029 H 8.592712 20.219102 15.446921 0.115567 H 7.063107 18.492204 15.430673 0.128028 H 14.618288 20.219102 7.764080 0.115563 H 16.147893 18.492204 7.780327 0.128025 H 20.198212 19.369580 8.613602 0.115569 H 18.668607 19.385827 6.886704 0.128026 H 3.012788 3.841421 8.613602 0.115568 H 4.542393 3.825173 6.886704 0.128026 H 20.198212 3.841421 14.597398 0.115569 H 18.668607 3.825173 16.324296 0.128026 H 3.012788 19.369580 14.597398 0.115569 H 4.542393 19.385827 16.324296 0.128028 H 19.369580 14.597398 3.012788 0.115566 H 19.385827 16.324296 4.542393 0.128027 H 3.841421 14.597398 20.198212 0.115564 H 3.825173 16.324296 18.668607 0.128028 H 3.841421 8.613602 3.012788 0.115563 H 3.825173 6.886704 4.542393 0.128028 H 19.369580 8.613602 20.198212 0.115568 H 19.385827 6.886704 18.668607 0.128029 H 14.597398 20.198212 3.841421 0.115565 H 16.324296 18.668607 3.825173 0.128026 H 14.597398 3.012788 19.369580 0.115567 H 16.324296 4.542393 19.385827 0.128029 H 8.613602 20.198212 19.369580 0.115569 H 6.886704 18.668607 19.385827 0.128029 H 8.613602 3.012788 3.841421 0.115565 H 6.886704 4.542393 3.825173 0.128026 C 16.256984 14.920031 19.880222 -0.076788 C 16.240737 15.876324 18.861259 -0.205241 C 6.954016 8.290969 19.880222 -0.076788 C 6.970263 7.334676 18.861259 -0.205242 C 6.954016 14.920031 3.330779 -0.076788 C 6.970263 15.876324 4.349741 -0.205241 C 16.256984 8.290969 3.330779 -0.076789 C 16.240737 7.334676 4.349741 -0.205241 C 19.880222 16.256984 14.920031 -0.076788 C 18.861259 16.240737 15.876324 -0.205240 C 19.880222 6.954016 8.290969 -0.076790 C 18.861259 6.970263 7.334676 -0.205243 C 3.330779 6.954016 14.920031 -0.076789 C 4.349741 6.970263 15.876324 -0.205243 C 3.330779 16.256984 8.290969 -0.076789 C 4.349741 16.240737 7.334676 -0.205241 C 14.920031 19.880222 16.256984 -0.076787 C 15.876324 18.861259 16.240737 -0.205241 C 8.290969 19.880222 6.954016 -0.076788 C 7.334676 18.861259 6.970263 -0.205242 C 14.920031 3.330779 6.954016 -0.076789 C 15.876324 4.349741 6.970263 -0.205241 C 8.290969 3.330779 16.256984 -0.076787 C 7.334676 4.349741 16.240737 -0.205241 C 3.314531 4.651484 14.936279 -0.076789 C 4.270824 4.635237 15.955241 -0.205243 C 19.896469 18.559516 14.936279 -0.076789 C 18.940176 18.575763 15.955241 -0.205241 C 3.314531 18.559516 8.274722 -0.076789 C 4.270824 18.575763 7.255759 -0.205240 C 19.896469 4.651484 8.274722 -0.076790 C 18.940176 4.635237 7.255759 -0.205242 C 4.651484 8.274722 19.896469 -0.076787 C 4.635237 7.255759 18.940176 -0.205240 C 18.559516 8.274722 3.314531 -0.076788 C 18.575763 7.255759 4.270824 -0.205240 C 18.559516 14.936279 19.896469 -0.076787 C 18.575763 15.955241 18.940176 -0.205240 C 4.651484 14.936279 3.314531 -0.076788 C 4.635237 15.955241 4.270824 -0.205241 C 8.274722 3.314531 18.559516 -0.076788 C 7.255759 4.270824 18.575763 -0.205242 C 8.274722 19.896469 4.651484 -0.076789 C 7.255759 18.940176 4.635237 -0.205242 C 14.936279 3.314531 4.651484 -0.076789 C 15.955241 4.270824 4.635237 -0.205243 C 14.936279 19.896469 18.559516 -0.076787 C 15.955241 18.940176 18.575763 -0.205242 C 6.954016 8.290969 3.330779 -0.076789 C 6.970263 7.334676 4.349741 -0.205241 C 16.256984 14.920031 3.330779 -0.076789 C 16.240737 15.876324 4.349741 -0.205240 C 16.256984 8.290969 19.880222 -0.076789 C 16.240737 7.334676 18.861259 -0.205242 C 6.954016 14.920031 19.880222 -0.076788 C 6.970263 15.876324 18.861259 -0.205241 C 3.330779 6.954016 8.290969 -0.076790 C 4.349741 6.970263 7.334676 -0.205243 C 3.330779 16.256984 14.920031 -0.076789 C 4.349741 16.240737 15.876324 -0.205241 C 19.880222 16.256984 8.290969 -0.076789 C 18.861259 16.240737 7.334676 -0.205241 C 19.880222 6.954016 14.920031 -0.076789 C 18.861259 6.970263 15.876324 -0.205243 C 8.290969 3.330779 6.954016 -0.076789 C 7.334676 4.349741 6.970263 -0.205241 C 14.920031 3.330779 16.256984 -0.076788 C 15.876324 4.349741 16.240737 -0.205241 C 8.290969 19.880222 16.256984 -0.076787 C 7.334676 18.861259 16.240737 -0.205241 C 14.920031 19.880222 6.954016 -0.076789 C 15.876324 18.861259 6.970263 -0.205242 C 19.896469 18.559516 8.274722 -0.076789 C 18.940176 18.575763 7.255759 -0.205240 C 3.314531 4.651484 8.274722 -0.076790 C 4.270824 4.635237 7.255759 -0.205242 C 19.896469 4.651484 14.936279 -0.076790 C 18.940176 4.635237 15.955241 -0.205243 C 3.314531 18.559516 14.936279 -0.076788 C 4.270824 18.575763 15.955241 -0.205241 C 18.559516 14.936279 3.314531 -0.076788 C 18.575763 15.955241 4.270824 -0.205241 C 4.651484 14.936279 19.896469 -0.076787 C 4.635237 15.955241 18.940176 -0.205241 C 4.651484 8.274722 3.314531 -0.076788 C 4.635237 7.255759 4.270824 -0.205240 C 18.559516 8.274722 19.896469 -0.076788 C 18.575763 7.255759 18.940176 -0.205240 C 14.936279 19.896469 4.651484 -0.076789 C 15.955241 18.940176 4.635237 -0.205242 C 14.936279 3.314531 18.559516 -0.076788 C 15.955241 4.270824 18.575763 -0.205242 C 8.274722 19.896469 18.559516 -0.076788 C 7.255759 18.940176 18.575763 -0.205242 C 8.274722 3.314531 4.651484 -0.076789 C 7.255759 4.270824 4.635237 -0.205243 C 17.408250 13.406674 21.409826 0.626574 C 17.408250 14.414031 20.402469 -0.039397 C 17.408250 16.407856 18.408644 0.217979 C 5.802750 9.804326 21.409826 0.626575 C 5.802750 8.796969 20.402469 -0.039401 C 5.802750 6.803144 18.408644 0.217980 C 5.802750 13.406674 1.801174 0.626575 C 5.802750 14.414031 2.808531 -0.039400 C 5.802750 16.407856 4.802356 0.217979 C 17.408250 9.804326 1.801174 0.626574 C 17.408250 8.796969 2.808531 -0.039399 C 17.408250 6.803144 4.802356 0.217979 C 21.409826 17.408250 13.406674 0.626574 C 20.402469 17.408250 14.414031 -0.039396 C 18.408644 17.408250 16.407856 0.217977 C 21.409826 5.802750 9.804326 0.626572 C 20.402469 5.802750 8.796969 -0.039395 C 18.408644 5.802750 6.803144 0.217976 C 1.801174 5.802750 13.406674 0.626572 C 2.808531 5.802750 14.414031 -0.039395 C 4.802356 5.802750 16.407856 0.217976 C 1.801174 17.408250 9.804326 0.626574 C 2.808531 17.408250 8.796969 -0.039397 C 4.802356 17.408250 6.803144 0.217977 C 13.406674 21.409826 17.408250 0.626574 C 14.414031 20.402469 17.408250 -0.039398 C 16.407856 18.408644 17.408250 0.217979 C 9.804326 21.409826 5.802750 0.626574 C 8.796969 20.402469 5.802750 -0.039398 C 6.803144 18.408644 5.802750 0.217977 C 13.406674 1.801174 5.802750 0.626574 C 14.414031 2.808531 5.802750 -0.039399 C 16.407856 4.802356 5.802750 0.217978 C 9.804326 1.801174 17.408250 0.626573 C 8.796969 2.808531 17.408250 -0.039400 C 6.803144 4.802356 17.408250 0.217979 C 5.802750 9.804326 1.801174 0.626575 C 5.802750 8.796969 2.808531 -0.039402 C 5.802750 6.803144 4.802356 0.217980 C 17.408250 13.406674 1.801174 0.626574 C 17.408250 14.414031 2.808531 -0.039398 C 17.408250 16.407856 4.802356 0.217979 C 17.408250 9.804326 21.409826 0.626574 C 17.408250 8.796969 20.402469 -0.039399 C 17.408250 6.803144 18.408644 0.217979 C 5.802750 13.406674 21.409826 0.626575 C 5.802750 14.414031 20.402469 -0.039399 C 5.802750 16.407856 18.408644 0.217979 C 1.801174 5.802750 9.804326 0.626572 C 2.808531 5.802750 8.796969 -0.039396 C 4.802356 5.802750 6.803144 0.217976 C 1.801174 17.408250 13.406674 0.626574 C 2.808531 17.408250 14.414031 -0.039396 C 4.802356 17.408250 16.407856 0.217977 C 21.409826 17.408250 9.804326 0.626574 C 20.402469 17.408250 8.796969 -0.039397 C 18.408644 17.408250 6.803144 0.217977 C 21.409826 5.802750 13.406674 0.626572 C 20.402469 5.802750 14.414031 -0.039395 C 18.408644 5.802750 16.407856 0.217976 C 9.804326 1.801174 5.802750 0.626574 C 8.796969 2.808531 5.802750 -0.039400 C 6.803144 4.802356 5.802750 0.217979 C 13.406674 1.801174 17.408250 0.626573 C 14.414031 2.808531 17.408250 -0.039399 C 16.407856 4.802356 17.408250 0.217979 C 9.804326 21.409826 17.408250 0.626573 C 8.796969 20.402469 17.408250 -0.039398 C 6.803144 18.408644 17.408250 0.217978 C 13.406674 21.409826 5.802750 0.626574 C 14.414031 20.402469 5.802750 -0.039398 C 16.407856 18.408644 5.802750 0.217978 N 17.408250 17.408250 17.408250 -0.177366 N 5.802750 5.802750 17.408250 -0.177367 N 5.802750 17.408250 5.802750 -0.177366 N 17.408250 5.802750 5.802750 -0.177366 N 5.802750 5.802750 5.802750 -0.177367 N 17.408250 17.408250 5.802750 -0.177366 N 17.408250 5.802750 17.408250 -0.177366 N 5.802750 17.408250 17.408250 -0.177366 O 16.310834 12.974949 21.842247 -0.558752 O 6.900166 10.236051 21.842247 -0.558749 O 6.900166 12.974949 1.368753 -0.558749 O 16.310834 10.236051 1.368753 -0.558751 O 21.842247 16.310834 12.974949 -0.558755 O 21.842247 6.900166 10.236051 -0.558755 O 1.368753 6.900166 12.974949 -0.558755 O 1.368753 16.310834 10.236051 -0.558755 O 12.974949 21.842247 16.310834 -0.558750 O 10.236051 21.842247 6.900166 -0.558750 O 12.974949 1.368753 6.900166 -0.558750 O 10.236051 1.368753 16.310834 -0.558750 O 1.369449 4.705334 12.974253 -0.558759 O 21.841551 18.505666 12.974253 -0.558753 O 1.369449 18.505666 10.236747 -0.558753 O 21.841551 4.705334 10.236747 -0.558759 O 4.705334 10.236747 21.841551 -0.558748 O 18.505666 10.236747 1.369449 -0.558750 O 18.505666 12.974253 21.841551 -0.558751 O 4.705334 12.974253 1.369449 -0.558748 O 10.236747 1.369449 18.505666 -0.558750 O 10.236747 21.841551 4.705334 -0.558752 O 12.974253 1.369449 4.705334 -0.558751 O 12.974253 21.841551 18.505666 -0.558750 O 6.900166 10.236051 1.368753 -0.558749 O 16.310834 12.974949 1.368753 -0.558752 O 16.310834 10.236051 21.842247 -0.558752 O 6.900166 12.974949 21.842247 -0.558749 O 1.368753 6.900166 10.236051 -0.558755 O 1.368753 16.310834 12.974949 -0.558755 O 21.842247 16.310834 10.236051 -0.558754 O 21.842247 6.900166 12.974949 -0.558755 O 10.236051 1.368753 6.900166 -0.558750 O 12.974949 1.368753 16.310834 -0.558750 O 10.236051 21.842247 16.310834 -0.558750 O 12.974949 21.842247 6.900166 -0.558750 O 21.841551 18.505666 10.236747 -0.558753 O 1.369449 4.705334 10.236747 -0.558759 O 21.841551 4.705334 12.974253 -0.558759 O 1.369449 18.505666 12.974253 -0.558753 O 18.505666 12.974253 1.369449 -0.558751 O 4.705334 12.974253 21.841551 -0.558749 O 4.705334 10.236747 1.369449 -0.558748 O 18.505666 10.236747 21.841551 -0.558751 O 12.974253 21.841551 4.705334 -0.558752 O 12.974253 1.369449 18.505666 -0.558750 O 10.236747 21.841551 18.505666 -0.558750 O 10.236747 1.369449 4.705334 -0.558752 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 16.097293 11.605500 0.000000 0.896691 50.989060 0.72148034E+03 0.18049200E+05 12.034269 9.288161 0.998249 2.262797 0.995971 39.249912 94.283328 0.546017 0.448401 -1.114306 -0.137081 0.000000 -0.000000 0.137081 -0.000000 -0.000000 -0.000000 -0.184396 0.185864 -0.123175 0.061221 0.061955 16.688183 7.729028 -0.000002 -0.000001 21.273030 0.000000 21.062492 0.683696 2 Cu 7.113707 11.605500 0.000000 0.896685 50.990544 0.72150208E+03 0.18049902E+05 12.034570 9.288359 0.998198 2.262781 0.995970 39.250055 94.284462 0.546006 0.448406 -1.114301 0.137081 0.000000 -0.000000 0.137081 -0.000000 0.000000 0.000000 -0.184394 0.185862 -0.123174 0.061220 0.061954 16.688670 7.729206 -0.000000 -0.000001 21.273676 -0.000013 21.063128 -0.683689 3 Cu 0.000000 16.097293 11.605500 0.896699 50.987870 0.72146135E+03 0.18048595E+05 12.034057 9.288015 0.998269 2.262806 0.995971 39.249630 94.282115 0.546024 0.448398 -1.114308 -0.000000 -0.137079 0.000000 0.137079 0.000000 0.000000 0.000000 0.185128 0.183661 -0.123174 0.061220 0.061954 16.687861 21.062078 0.000001 -0.000002 7.728900 -0.000002 21.272605 -0.683709 4 Cu 0.000000 7.113707 11.605500 0.896679 50.991186 0.72151073E+03 0.18050178E+05 12.034685 9.288424 0.998165 2.262769 0.995970 39.250207 94.285075 0.546003 0.448407 -1.114300 -0.000000 0.137076 0.000000 0.137076 -0.000000 0.000000 -0.000000 0.185147 0.183679 -0.123187 0.061226 0.061960 16.688866 21.063393 -0.000000 -0.000012 7.729268 0.000003 21.273937 -0.683690 5 Cu 11.605500 0.000000 16.097293 0.896682 50.989795 0.72149186E+03 0.18049574E+05 12.034431 9.288276 0.998206 2.262784 0.995970 39.249946 94.283881 0.546010 0.448405 -1.114302 0.000000 -0.000000 -0.137085 0.137085 -0.000000 -0.000000 -0.000000 -0.000734 -0.369511 -0.123170 0.061218 0.061952 16.688425 21.273340 0.000008 -0.000000 21.062805 -0.000001 7.729130 0.683682 6 Cu 11.605500 0.000000 7.113707 0.896675 50.991742 0.72152009E+03 0.18050475E+05 12.034783 9.288496 0.998174 2.262771 0.995970 39.250332 94.285630 0.546000 0.448408 -1.114299 0.000000 -0.000000 0.137080 0.137080 0.000000 0.000000 -0.000000 -0.000734 -0.369543 -0.123181 0.061224 0.061957 16.689020 21.274137 -0.000003 0.000001 21.063592 -0.000000 7.729331 0.683700 7 Cu 0.000000 4.491793 11.605500 0.896690 50.988719 0.72147545E+03 0.18049045E+05 12.034207 9.288124 0.998217 2.262788 0.995970 39.249854 94.283068 0.546019 0.448400 -1.114306 -0.000000 -0.137077 0.000000 0.137077 0.000000 0.000000 0.000000 0.184393 0.185860 -0.123173 0.061220 0.061953 16.688090 21.272905 -0.000001 -0.000013 7.728996 -0.000001 21.062371 0.683693 8 Cu 0.000000 18.719207 11.605500 0.896692 50.988716 0.72147424E+03 0.18049007E+05 12.034216 9.288120 0.998233 2.262793 0.995971 39.249801 94.282929 0.546019 0.448401 -1.114306 -0.000000 0.137079 0.000000 0.137079 -0.000000 0.000000 -0.000000 0.184396 0.185863 -0.123175 0.061221 0.061954 16.688110 21.272936 -0.000001 -0.000002 7.728992 -0.000001 21.062402 0.683712 9 Cu 4.491793 11.605500 0.000000 0.896680 50.991014 0.72150887E+03 0.18050121E+05 12.034665 9.288420 0.998181 2.262775 0.995970 39.250110 94.284834 0.546002 0.448408 -1.114300 -0.137082 0.000000 -0.000000 0.137082 0.000000 -0.000000 0.000000 -0.185129 0.183661 -0.123175 0.061220 0.061954 16.688823 7.729261 0.000002 0.000002 21.063334 -0.000012 21.273874 0.683690 10 Cu 18.719207 11.605500 0.000000 0.896684 50.989949 0.72149331E+03 0.18049615E+05 12.034438 9.288269 0.998231 2.262791 0.995970 39.250060 94.284093 0.546012 0.448403 -1.114304 0.137081 0.000000 -0.000000 0.137081 -0.000000 0.000000 -0.000000 -0.185137 0.183670 -0.123180 0.061223 0.061957 16.688456 7.729126 -0.000001 -0.000001 21.062854 0.000001 21.273388 -0.683701 11 Cu 11.605500 0.000000 18.719207 0.896680 50.990348 0.72149987E+03 0.18049830E+05 12.034531 9.288339 0.998198 2.262781 0.995970 39.250059 94.284383 0.546007 0.448406 -1.114301 -0.000000 -0.000000 0.137083 0.137083 -0.000000 0.000000 0.000000 0.000734 -0.369526 -0.123175 0.061221 0.061955 16.688586 21.063015 0.000008 -0.000001 21.273558 -0.000000 7.729186 -0.683682 12 Cu 11.605500 0.000000 4.491793 0.896678 50.991482 0.72151581E+03 0.18050338E+05 12.034733 9.288460 0.998187 2.262776 0.995970 39.250279 94.285365 0.546001 0.448407 -1.114300 0.000000 -0.000000 -0.137079 0.137079 0.000000 -0.000000 -0.000000 0.000734 -0.369551 -0.123184 0.061225 0.061959 16.688945 21.063492 -0.000002 -0.000000 21.274042 0.000001 7.729300 -0.683697 13 H 15.446921 14.618288 20.219102 0.115570 1.150182 0.83154599E+01 0.80680634E+02 1.678244 1.583544 -0.902251 2.452345 0.998919 3.202809 8.311304 0.558236 1.130850 -0.747026 -0.035777 -0.011671 0.015853 0.040835 0.000426 -0.001701 -0.006698 0.026613 -0.020048 -0.015236 -0.001568 0.016805 1.724513 1.969022 0.231021 -0.266780 1.595450 -0.291356 1.609066 0.000279 14 H 15.430673 16.147893 18.492204 0.128028 1.154693 0.84030439E+01 0.82047177E+02 1.712060 1.615227 -0.923725 2.447084 0.998852 3.206479 8.448619 0.538787 1.164292 -0.738865 -0.034192 0.006097 -0.013766 0.037360 0.002846 0.002018 -0.010629 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771551 2.049416 -0.267141 0.284854 1.680256 -0.286495 1.584982 -0.000079 15 H 7.764080 8.592712 20.219102 0.115567 1.150201 0.83156427E+01 0.80682936E+02 1.678272 1.583568 -0.902259 2.452341 0.998919 3.202832 8.311419 0.558227 1.130861 -0.747023 0.035776 0.011671 0.015853 0.040835 0.000426 0.001701 0.006698 0.026613 -0.020048 -0.015236 -0.001568 0.016804 1.724543 1.969059 0.231027 0.266787 1.595476 0.291364 1.609093 -0.000278 16 H 7.780327 7.063107 18.492204 0.128030 1.154680 0.84029193E+01 0.82045570E+02 1.712038 1.615208 -0.923724 2.447084 0.998852 3.206465 8.448533 0.538795 1.164281 -0.738867 0.034192 -0.006097 -0.013766 0.037360 0.002846 -0.002018 0.010628 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771528 2.049386 -0.267135 -0.284848 1.680234 0.286489 1.584963 0.000078 17 H 7.764080 14.618288 2.991898 0.115567 1.150206 0.83156904E+01 0.80683546E+02 1.678280 1.583575 -0.902259 2.452341 0.998919 3.202840 8.311458 0.558225 1.130864 -0.747022 0.035777 -0.011671 -0.015853 0.040835 -0.000426 -0.001701 0.006698 0.026613 -0.020048 -0.015237 -0.001568 0.016804 1.724551 1.969067 -0.231029 -0.266789 1.595484 0.291367 1.609101 -0.000278 18 H 7.780327 16.147893 4.718796 0.128029 1.154690 0.84030134E+01 0.82046811E+02 1.712057 1.615224 -0.923726 2.447084 0.998852 3.206478 8.448615 0.538788 1.164292 -0.738865 0.034192 0.006097 0.013766 0.037360 -0.002846 0.002018 0.010628 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771548 2.049410 0.267141 0.284853 1.680254 0.286495 1.584980 0.000078 19 H 15.446921 8.592712 2.991898 0.115569 1.150185 0.83154871E+01 0.80680957E+02 1.678246 1.583546 -0.902252 2.452344 0.998919 3.202815 8.311320 0.558236 1.130849 -0.747026 -0.035777 0.011670 -0.015853 0.040835 -0.000426 0.001701 -0.006698 0.026613 -0.020048 -0.015237 -0.001568 0.016805 1.724515 1.969024 -0.231022 0.266780 1.595452 -0.291357 1.609069 0.000277 20 H 15.430673 7.063107 4.718796 0.128029 1.154688 0.84029988E+01 0.82046625E+02 1.712055 1.615222 -0.923726 2.447084 0.998852 3.206475 8.448602 0.538788 1.164291 -0.738865 -0.034192 -0.006097 0.013766 0.037360 -0.002846 -0.002019 -0.010628 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771546 2.049409 0.267140 -0.284853 1.680251 -0.286494 1.584977 -0.000081 21 H 20.219102 15.446921 14.618288 0.115571 1.150179 0.83154338E+01 0.80680295E+02 1.678239 1.583539 -0.902250 2.452346 0.998919 3.202806 8.311284 0.558238 1.130847 -0.747026 0.015853 -0.035776 -0.011670 0.040835 -0.001701 -0.006698 0.000426 -0.023331 -0.029896 -0.015236 -0.001568 0.016805 1.724507 1.609061 -0.266778 -0.291354 1.969015 0.231020 1.595445 -0.000277 22 H 18.492204 15.430673 16.147893 0.128026 1.154705 0.84031521E+01 0.82048551E+02 1.712078 1.615242 -0.923727 2.447082 0.998852 3.206491 8.448685 0.538782 1.164299 -0.738863 -0.013766 -0.034192 0.006097 0.037360 0.002018 -0.010629 0.002846 -0.019327 -0.039191 -0.020163 0.003632 0.016532 1.771570 1.584997 0.284859 -0.286500 2.049440 -0.267145 1.680273 0.000079 23 H 20.219102 7.764080 8.592712 0.115565 1.150217 0.83157928E+01 0.80684838E+02 1.678296 1.583589 -0.902267 2.452337 0.998919 3.202853 8.311524 0.558220 1.130870 -0.747021 0.015853 0.035776 0.011671 0.040835 0.001701 0.006698 0.000426 -0.023330 -0.029896 -0.015236 -0.001568 0.016804 1.724568 1.609117 0.266793 0.291372 1.969087 0.231033 1.595499 -0.000278 24 H 18.492204 7.780327 7.063107 0.128025 1.154715 0.84032476E+01 0.82049753E+02 1.712090 1.615254 -0.923732 2.447079 0.998852 3.206508 8.448756 0.538778 1.164302 -0.738862 -0.013766 0.034192 -0.006097 0.037360 -0.002018 0.010629 0.002846 -0.019327 -0.039191 -0.020163 0.003632 0.016532 1.771584 1.585010 -0.284862 0.286504 2.049455 -0.267148 1.680287 0.000078 25 H 2.991898 7.764080 14.618288 0.115568 1.150197 0.83155960E+01 0.80682332E+02 1.678264 1.583561 -0.902262 2.452340 0.998919 3.202826 8.311383 0.558231 1.130856 -0.747024 -0.015853 0.035776 -0.011671 0.040835 -0.001701 0.006698 -0.000426 -0.023331 -0.029896 -0.015236 -0.001568 0.016805 1.724533 1.609086 -0.266785 0.291362 1.969046 -0.231026 1.595468 -0.000278 26 H 4.718796 7.780327 16.147893 0.128027 1.154692 0.84030328E+01 0.82046993E+02 1.712055 1.615222 -0.923726 2.447082 0.998852 3.206479 8.448599 0.538790 1.164286 -0.738866 0.013766 0.034192 0.006097 0.037360 0.002018 0.010628 -0.002846 -0.019327 -0.039191 -0.020163 0.003631 0.016532 1.771546 1.584977 0.284853 0.286494 2.049408 0.267140 1.680251 0.000079 27 H 2.991898 15.446921 8.592712 0.115571 1.150183 0.83154720E+01 0.80680784E+02 1.678245 1.583545 -0.902248 2.452346 0.998919 3.202810 8.311309 0.558236 1.130850 -0.747026 -0.015853 -0.035776 0.011670 0.040835 0.001701 -0.006698 -0.000426 -0.023331 -0.029896 -0.015237 -0.001568 0.016805 1.724514 1.609069 0.266781 -0.291357 1.969023 -0.231022 1.595451 -0.000278 28 H 4.718796 15.430673 7.063107 0.128027 1.154707 0.84031786E+01 0.82048918E+02 1.712085 1.615249 -0.923726 2.447083 0.998852 3.206492 8.448708 0.538779 1.164304 -0.738862 0.013766 -0.034192 -0.006097 0.037360 -0.002018 -0.010629 -0.002846 -0.019327 -0.039191 -0.020163 0.003632 0.016532 1.771578 1.585004 -0.284861 -0.286502 2.049449 0.267147 1.680280 0.000078 29 H 14.618288 20.219102 15.446921 0.115568 1.150184 0.83154826E+01 0.80680919E+02 1.678248 1.583547 -0.902255 2.452344 0.998919 3.202812 8.311318 0.558235 1.130852 -0.747025 -0.011671 0.015853 -0.035777 0.040835 -0.006698 0.000426 -0.001701 -0.003283 0.049944 -0.015237 -0.001568 0.016805 1.724517 1.595453 -0.291357 0.231022 1.609070 -0.266781 1.969028 0.000281 30 H 16.147893 18.492204 15.430673 0.128028 1.154677 0.84028928E+01 0.82045226E+02 1.712033 1.615203 -0.923725 2.447084 0.998852 3.206465 8.448522 0.538796 1.164279 -0.738868 0.006097 -0.013766 -0.034192 0.037360 -0.010628 0.002846 0.002019 -0.009932 0.048587 -0.020163 0.003631 0.016532 1.771522 1.680229 -0.286487 -0.267133 1.584958 0.284846 2.049380 -0.000078 31 H 8.592712 20.219102 7.764080 0.115563 1.150236 0.83159762E+01 0.80687223E+02 1.678332 1.583621 -0.902266 2.452338 0.998919 3.202871 8.311656 0.558206 1.130890 -0.747016 0.011671 0.015854 0.035777 0.040835 0.006698 0.000426 0.001701 -0.003283 0.049943 -0.015237 -0.001568 0.016804 1.724606 1.595533 0.291382 0.231041 1.609151 0.266802 1.969134 0.000280 32 H 7.063107 18.492204 7.780327 0.128027 1.154708 0.84031901E+01 0.82049054E+02 1.712084 1.615249 -0.923728 2.447081 0.998852 3.206499 8.448726 0.538779 1.164302 -0.738862 -0.006097 -0.013766 0.034192 0.037360 0.010629 0.002846 -0.002018 -0.009932 0.048586 -0.020163 0.003632 0.016532 1.771577 1.680281 0.286503 -0.267147 1.585005 -0.284860 2.049446 -0.000078 33 H 14.618288 2.991898 7.764080 0.115564 1.150222 0.83158431E+01 0.80685504E+02 1.678307 1.583599 -0.902266 2.452338 0.998919 3.202858 8.311565 0.558215 1.130877 -0.747019 -0.011671 -0.015853 0.035777 0.040835 0.006698 -0.000426 -0.001701 -0.003282 0.049944 -0.015237 -0.001568 0.016804 1.724579 1.595509 0.291375 -0.231035 1.609127 -0.266795 1.969101 0.000279 34 H 16.147893 4.718796 7.780327 0.128027 1.154699 0.84030974E+01 0.82047854E+02 1.712068 1.615234 -0.923729 2.447081 0.998852 3.206490 8.448664 0.538785 1.164294 -0.738864 0.006097 0.013766 0.034192 0.037360 0.010629 -0.002846 0.002018 -0.009932 0.048587 -0.020163 0.003631 0.016532 1.771560 1.680265 0.286498 0.267143 1.584990 0.284856 2.049424 -0.000079 35 H 8.592712 2.991898 15.446921 0.115568 1.150190 0.83155373E+01 0.80681622E+02 1.678258 1.583556 -0.902253 2.452345 0.998919 3.202815 8.311348 0.558231 1.130857 -0.747024 0.011671 -0.015853 -0.035777 0.040835 -0.006698 -0.000426 0.001701 -0.003282 0.049944 -0.015237 -0.001568 0.016805 1.724528 1.595463 -0.291360 -0.231025 1.609080 0.266784 1.969041 0.000279 36 H 7.063107 4.718796 15.430673 0.128031 1.154668 0.84028106E+01 0.82044206E+02 1.712023 1.615194 -0.923720 2.447087 0.998852 3.206449 8.448463 0.538799 1.164277 -0.738868 -0.006097 0.013766 -0.034192 0.037360 -0.010628 -0.002846 -0.002019 -0.009932 0.048586 -0.020163 0.003631 0.016532 1.771511 1.680219 -0.286485 0.267131 1.584949 -0.284844 2.049366 -0.000079 37 H 3.012788 3.841421 14.597398 0.115570 1.150174 0.83153796E+01 0.80679557E+02 1.678225 1.583527 -0.902259 2.452341 0.998919 3.202803 8.311238 0.558244 1.130838 -0.747029 -0.011671 -0.035776 -0.015853 0.040835 0.000426 0.006698 0.001701 -0.026613 -0.020048 -0.015236 -0.001568 0.016805 1.724493 1.595432 0.231017 0.291350 1.968997 0.266775 1.609049 0.000279 38 H 4.542393 3.825173 16.324296 0.128027 1.154701 0.84031103E+01 0.82047988E+02 1.712068 1.615234 -0.923726 2.447082 0.998852 3.206486 8.448646 0.538786 1.164292 -0.738865 0.006097 -0.034192 0.013766 0.037360 0.002846 0.010629 -0.002018 -0.029259 -0.009395 -0.020163 0.003632 0.016532 1.771560 1.680264 -0.267144 0.286497 2.049428 -0.284857 1.584989 -0.000078 39 H 20.198212 19.369580 14.597398 0.115569 1.150173 0.83153775E+01 0.80679563E+02 1.678228 1.583530 -0.902253 2.452344 0.998919 3.202800 8.311242 0.558242 1.130842 -0.747028 0.011670 0.035777 -0.015853 0.040835 0.000426 -0.006698 -0.001702 -0.026614 -0.020049 -0.015237 -0.001568 0.016805 1.724496 1.595435 0.231018 -0.291351 1.969001 -0.266776 1.609052 0.000279 40 H 18.668607 19.385827 16.324296 0.128027 1.154707 0.84031747E+01 0.82048853E+02 1.712083 1.615247 -0.923727 2.447083 0.998852 3.206491 8.448698 0.538780 1.164302 -0.738862 -0.006097 0.034192 0.013766 0.037360 0.002846 -0.010629 0.002018 -0.029259 -0.009395 -0.020163 0.003632 0.016532 1.771576 1.680278 -0.267147 -0.286501 2.049447 0.284860 1.585002 -0.000077 41 H 3.012788 19.369580 8.613602 0.115568 1.150186 0.83155032E+01 0.80681171E+02 1.678250 1.583549 -0.902252 2.452345 0.998919 3.202815 8.311329 0.558234 1.130852 -0.747025 -0.011670 0.035777 0.015853 0.040835 -0.000426 -0.006698 0.001701 -0.026613 -0.020048 -0.015237 -0.001568 0.016805 1.724519 1.595455 -0.231023 -0.291358 1.969029 0.266781 1.609072 0.000279 42 H 4.542393 19.385827 6.886704 0.128027 1.154711 0.84032157E+01 0.82049432E+02 1.712095 1.615258 -0.923725 2.447084 0.998852 3.206493 8.448739 0.538774 1.164312 -0.738860 0.006097 0.034192 -0.013766 0.037360 -0.002846 -0.010629 -0.002018 -0.029259 -0.009394 -0.020163 0.003632 0.016531 1.771589 1.680291 0.267150 -0.286505 2.049463 -0.284864 1.585013 -0.000079 43 H 20.198212 3.841421 8.613602 0.115570 1.150168 0.83153220E+01 0.80678806E+02 1.678213 1.583517 -0.902261 2.452339 0.998919 3.202802 8.311208 0.558249 1.130830 -0.747030 0.011671 -0.035776 0.015853 0.040835 -0.000426 0.006698 -0.001701 -0.026614 -0.020049 -0.015236 -0.001568 0.016805 1.724480 1.595421 -0.231014 0.291347 1.968981 -0.266771 1.609037 0.000279 44 H 18.668607 3.825173 6.886704 0.128026 1.154702 0.84031238E+01 0.82048170E+02 1.712071 1.615236 -0.923731 2.447080 0.998852 3.206493 8.448673 0.538785 1.164294 -0.738864 -0.006097 -0.034192 -0.013766 0.037360 -0.002846 0.010629 0.002018 -0.029259 -0.009395 -0.020163 0.003632 0.016532 1.771563 1.680267 0.267144 0.286498 2.049431 0.284857 1.584991 -0.000079 45 H 3.841421 8.613602 20.198212 0.115566 1.150210 0.83157216E+01 0.80683951E+02 1.678287 1.583581 -0.902261 2.452341 0.998919 3.202841 8.311475 0.558222 1.130868 -0.747021 -0.035777 0.015853 0.011671 0.040835 -0.001701 -0.000426 0.006698 0.023331 -0.029895 -0.015236 -0.001568 0.016804 1.724558 1.969077 -0.266791 -0.231031 1.609107 0.291369 1.595490 0.000277 46 H 3.825173 6.886704 18.668607 0.128030 1.154679 0.84029151E+01 0.82045540E+02 1.712040 1.615209 -0.923722 2.447085 0.998852 3.206461 8.448530 0.538793 1.164284 -0.738867 -0.034192 -0.013766 -0.006097 0.037360 0.002019 -0.002846 0.010628 0.019327 -0.039191 -0.020163 0.003631 0.016532 1.771530 2.049388 0.284849 0.267136 1.584964 0.286490 1.680236 -0.000080 47 H 19.369580 8.613602 3.012788 0.115566 1.150204 0.83156656E+01 0.80683239E+02 1.678277 1.583573 -0.902256 2.452343 0.998919 3.202834 8.311437 0.558225 1.130864 -0.747022 0.035777 0.015853 -0.011670 0.040835 0.001701 -0.000426 -0.006699 0.023331 -0.029896 -0.015237 -0.001568 0.016805 1.724548 1.969065 0.266788 -0.231029 1.609098 -0.291366 1.595481 -0.000279 48 H 19.385827 6.886704 4.542393 0.128029 1.154697 0.84030855E+01 0.82047748E+02 1.712070 1.615236 -0.923725 2.447084 0.998852 3.206481 8.448654 0.538783 1.164299 -0.738863 0.034192 -0.013766 0.006097 0.037360 -0.002018 -0.002846 -0.010629 0.019327 -0.039191 -0.020163 0.003631 0.016532 1.771562 2.049429 -0.284856 0.267143 1.584991 -0.286498 1.680266 0.000077 49 H 19.369580 14.597398 20.198212 0.115568 1.150194 0.83155726E+01 0.80682051E+02 1.678261 1.583559 -0.902256 2.452343 0.998919 3.202822 8.311371 0.558231 1.130857 -0.747024 0.035777 -0.015853 0.011671 0.040835 -0.001701 0.000426 -0.006698 0.023331 -0.029896 -0.015237 -0.001568 0.016805 1.724531 1.969044 -0.266785 0.231025 1.609083 -0.291361 1.595466 -0.000278 50 H 19.385827 16.324296 18.668607 0.128028 1.154693 0.84030391E+01 0.82047119E+02 1.712060 1.615227 -0.923725 2.447083 0.998852 3.206478 8.448616 0.538787 1.164292 -0.738865 0.034192 0.013766 -0.006097 0.037360 0.002018 0.002846 -0.010629 0.019327 -0.039191 -0.020163 0.003631 0.016532 1.771551 2.049415 0.284854 -0.267141 1.584982 -0.286495 1.680255 0.000078 51 H 3.841421 14.597398 3.012788 0.115563 1.150227 0.83158839E+01 0.80686014E+02 1.678313 1.583604 -0.902265 2.452338 0.998919 3.202863 8.311589 0.558213 1.130879 -0.747019 -0.035777 -0.015853 -0.011670 0.040835 0.001701 0.000426 0.006699 0.023330 -0.029896 -0.015237 -0.001568 0.016804 1.724586 1.969110 0.266798 0.231037 1.609134 0.291377 1.595515 0.000277 52 H 3.825173 16.324296 4.542393 0.128028 1.154701 0.84031205E+01 0.82048178E+02 1.712074 1.615240 -0.923726 2.447083 0.998852 3.206488 8.448678 0.538782 1.164300 -0.738863 -0.034192 0.013766 0.006097 0.037360 -0.002018 0.002846 0.010629 0.019327 -0.039191 -0.020163 0.003632 0.016532 1.771567 2.049434 -0.284858 -0.267145 1.584996 0.286500 1.680271 -0.000080 53 H 8.613602 3.012788 19.369580 0.115568 1.150187 0.83155083E+01 0.80681236E+02 1.678252 1.583550 -0.902253 2.452344 0.998919 3.202813 8.311326 0.558234 1.130853 -0.747025 0.015853 -0.011671 0.035777 0.040835 -0.006698 0.001701 -0.000426 0.003283 0.049944 -0.015236 -0.001568 0.016805 1.724521 1.609073 -0.291358 0.266782 1.595456 -0.231023 1.969033 -0.000277 54 H 6.886704 4.542393 19.385827 0.128030 1.154667 0.84027955E+01 0.82043995E+02 1.712018 1.615191 -0.923721 2.447085 0.998852 3.206450 8.448453 0.538801 1.164273 -0.738869 -0.013766 0.006097 0.034192 0.037360 -0.010628 -0.002019 -0.002846 0.009932 0.048587 -0.020163 0.003631 0.016532 1.771506 1.584945 -0.286483 -0.284843 1.680215 0.267130 2.049360 0.000078 55 H 8.613602 20.198212 3.841421 0.115566 1.150224 0.83158578E+01 0.80685733E+02 1.678313 1.583605 -0.902261 2.452341 0.998919 3.202857 8.311584 0.558211 1.130883 -0.747018 0.015853 0.011671 -0.035776 0.040835 0.006698 -0.001701 -0.000426 0.003282 0.049943 -0.015237 -0.001568 0.016804 1.724586 1.609133 0.291377 -0.266797 1.595516 -0.231036 1.969110 -0.000278 56 H 6.886704 18.668607 3.825173 0.128027 1.154704 0.84031507E+01 0.82048554E+02 1.712078 1.615243 -0.923726 2.447082 0.998852 3.206495 8.448703 0.538781 1.164300 -0.738863 -0.013766 -0.006097 -0.034192 0.037360 0.010629 0.002018 -0.002846 0.009932 0.048586 -0.020163 0.003632 0.016532 1.771571 1.584999 0.286501 0.284859 1.680275 0.267146 2.049438 0.000078 57 H 14.597398 3.012788 3.841421 0.115564 1.150230 0.83159134E+01 0.80686408E+02 1.678319 1.583610 -0.902266 2.452338 0.998919 3.202867 8.311617 0.558210 1.130883 -0.747018 -0.015853 -0.011671 -0.035776 0.040835 0.006698 0.001701 0.000426 0.003283 0.049943 -0.015237 -0.001568 0.016804 1.724593 1.609140 0.291379 0.266799 1.595522 0.231038 1.969117 -0.000277 58 H 16.324296 4.542393 3.825173 0.128026 1.154703 0.84031373E+01 0.82048348E+02 1.712072 1.615238 -0.923731 2.447080 0.998852 3.206498 8.448693 0.538784 1.164295 -0.738864 0.013766 0.006096 -0.034192 0.037360 0.010629 -0.002018 0.002846 0.009932 0.048586 -0.020163 0.003632 0.016532 1.771565 1.584994 0.286500 -0.284857 1.680269 -0.267144 2.049430 0.000079 59 H 14.597398 20.198212 19.369580 0.115568 1.150187 0.83155077E+01 0.80681229E+02 1.678251 1.583550 -0.902255 2.452344 0.998919 3.202815 8.311331 0.558234 1.130853 -0.747025 -0.015853 0.011671 0.035777 0.040835 -0.006698 -0.001701 0.000426 0.003283 0.049944 -0.015236 -0.001568 0.016805 1.724520 1.609073 -0.291358 -0.266782 1.595456 0.231023 1.969032 -0.000276 60 H 16.324296 18.668607 19.385827 0.128029 1.154675 0.84028700E+01 0.82044931E+02 1.712028 1.615199 -0.923724 2.447084 0.998852 3.206464 8.448510 0.538798 1.164276 -0.738868 0.013766 -0.006097 0.034192 0.037360 -0.010628 0.002019 0.002847 0.009932 0.048587 -0.020163 0.003631 0.016532 1.771517 1.584954 -0.286486 0.284845 1.680225 -0.267132 2.049373 0.000080 61 H 7.764080 8.592712 2.991898 0.115565 1.150213 0.83157509E+01 0.80684296E+02 1.678288 1.583583 -0.902263 2.452339 0.998919 3.202849 8.311495 0.558223 1.130866 -0.747022 0.035777 0.011670 -0.015853 0.040835 0.000426 -0.001701 -0.006698 0.026613 -0.020048 -0.015237 -0.001568 0.016804 1.724559 1.969078 0.231031 -0.266791 1.595491 -0.291369 1.609109 -0.000279 62 H 7.780327 7.063107 4.718796 0.128028 1.154692 0.84030333E+01 0.82047061E+02 1.712060 1.615227 -0.923728 2.447082 0.998852 3.206481 8.448628 0.538787 1.164293 -0.738865 0.034192 -0.006097 0.013766 0.037360 0.002846 0.002019 -0.010628 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771551 2.049414 -0.267141 0.284854 1.680257 -0.286496 1.584982 0.000077 63 H 15.446921 14.618288 2.991898 0.115570 1.150181 0.83154520E+01 0.80680520E+02 1.678241 1.583541 -0.902252 2.452345 0.998919 3.202810 8.311298 0.558238 1.130848 -0.747026 -0.035777 -0.011670 -0.015853 0.040835 0.000426 0.001701 0.006698 0.026613 -0.020048 -0.015237 -0.001568 0.016805 1.724509 1.969018 0.231021 0.266779 1.595447 0.291355 1.609064 0.000278 64 H 15.430673 16.147893 4.718796 0.128028 1.154690 0.84030110E+01 0.82046776E+02 1.712056 1.615224 -0.923727 2.447083 0.998852 3.206477 8.448610 0.538788 1.164292 -0.738865 -0.034192 0.006097 0.013766 0.037360 0.002846 -0.002019 0.010628 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771548 2.049411 -0.267141 -0.284853 1.680253 0.286494 1.584979 -0.000080 65 H 15.446921 8.592712 20.219102 0.115570 1.150183 0.83154691E+01 0.80680742E+02 1.678245 1.583544 -0.902251 2.452345 0.998919 3.202811 8.311309 0.558236 1.130850 -0.747026 -0.035776 0.011670 0.015853 0.040835 -0.000426 -0.001701 0.006698 0.026613 -0.020048 -0.015237 -0.001568 0.016805 1.724513 1.969023 -0.231022 -0.266780 1.595450 0.291356 1.609067 0.000278 66 H 15.430673 7.063107 18.492204 0.128029 1.154689 0.84030077E+01 0.82046709E+02 1.712053 1.615221 -0.923725 2.447084 0.998852 3.206475 8.448594 0.538789 1.164288 -0.738866 -0.034192 -0.006097 -0.013766 0.037360 -0.002846 0.002018 0.010628 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771544 2.049407 0.267139 0.284852 1.680249 0.286493 1.584976 -0.000079 67 H 7.764080 14.618288 20.219102 0.115566 1.150211 0.83157310E+01 0.80684074E+02 1.678288 1.583583 -0.902260 2.452341 0.998919 3.202843 8.311485 0.558221 1.130869 -0.747021 0.035777 -0.011671 0.015853 0.040835 -0.000426 0.001701 -0.006698 0.026613 -0.020048 -0.015237 -0.001568 0.016804 1.724559 1.969078 -0.231031 0.266791 1.595491 -0.291369 1.609108 -0.000277 68 H 7.780327 16.147893 18.492204 0.128028 1.154695 0.84030593E+01 0.82047375E+02 1.712062 1.615229 -0.923726 2.447083 0.998852 3.206482 8.448633 0.538786 1.164293 -0.738865 0.034192 0.006097 -0.013766 0.037360 -0.002846 -0.002018 -0.010629 0.029259 -0.009395 -0.020163 0.003631 0.016532 1.771554 2.049418 0.267142 -0.284855 1.680259 -0.286496 1.584985 0.000079 69 H 2.991898 7.764080 8.592712 0.115565 1.150218 0.83157941E+01 0.80684846E+02 1.678295 1.583589 -0.902267 2.452337 0.998919 3.202853 8.311521 0.558220 1.130869 -0.747021 -0.015853 0.035776 0.011671 0.040835 -0.001701 -0.006698 0.000426 -0.023331 -0.029896 -0.015237 -0.001568 0.016804 1.724567 1.609117 -0.266793 -0.291372 1.969086 0.231033 1.595499 -0.000279 70 H 4.718796 7.780327 7.063107 0.128024 1.154716 0.84032601E+01 0.82049926E+02 1.712095 1.615258 -0.923732 2.447079 0.998852 3.206507 8.448763 0.538777 1.164306 -0.738862 0.013766 0.034192 -0.006097 0.037360 0.002018 -0.010629 0.002846 -0.019327 -0.039191 -0.020163 0.003632 0.016531 1.771589 1.585014 0.284863 -0.286506 2.049461 -0.267150 1.680291 0.000078 71 H 2.991898 15.446921 14.618288 0.115572 1.150173 0.83153739E+01 0.80679531E+02 1.678229 1.583530 -0.902247 2.452347 0.998919 3.202798 8.311241 0.558242 1.130843 -0.747027 -0.015853 -0.035776 -0.011670 0.040835 0.001701 0.006698 0.000426 -0.023331 -0.029896 -0.015236 -0.001568 0.016805 1.724496 1.609052 0.266776 0.291352 1.969002 0.231018 1.595435 -0.000277 72 H 4.718796 15.430673 16.147893 0.128027 1.154700 0.84031045E+01 0.82047955E+02 1.712071 1.615237 -0.923726 2.447083 0.998852 3.206483 8.448652 0.538783 1.164297 -0.738864 0.013766 -0.034192 0.006097 0.037360 -0.002018 0.010629 0.002846 -0.019327 -0.039191 -0.020163 0.003632 0.016532 1.771563 1.584992 -0.284857 0.286498 2.049432 -0.267144 1.680267 0.000079 73 H 20.219102 15.446921 8.592712 0.115570 1.150186 0.83154965E+01 0.80681086E+02 1.678248 1.583548 -0.902251 2.452345 0.998919 3.202815 8.311327 0.558235 1.130851 -0.747026 0.015853 -0.035776 0.011670 0.040835 -0.001701 0.006698 -0.000426 -0.023331 -0.029896 -0.015237 -0.001568 0.016805 1.724517 1.609071 -0.266781 0.291357 1.969027 -0.231023 1.595454 -0.000278 74 H 18.492204 15.430673 7.063107 0.128026 1.154705 0.84031572E+01 0.82048616E+02 1.712078 1.615243 -0.923729 2.447081 0.998852 3.206494 8.448695 0.538782 1.164299 -0.738863 -0.013766 -0.034192 -0.006097 0.037360 0.002018 0.010629 -0.002846 -0.019327 -0.039191 -0.020163 0.003632 0.016532 1.771571 1.584998 0.284858 0.286500 2.049440 0.267145 1.680273 0.000078 75 H 20.219102 7.764080 14.618288 0.115566 1.150211 0.83157292E+01 0.80684034E+02 1.678286 1.583581 -0.902266 2.452338 0.998919 3.202844 8.311480 0.558223 1.130866 -0.747022 0.015853 0.035776 -0.011671 0.040835 0.001701 -0.006698 -0.000426 -0.023331 -0.029896 -0.015236 -0.001568 0.016804 1.724557 1.609107 0.266790 -0.291369 1.969075 -0.231031 1.595490 -0.000278 76 H 18.492204 7.780327 16.147893 0.128025 1.154711 0.84032094E+01 0.82049257E+02 1.712084 1.615248 -0.923731 2.447079 0.998852 3.206502 8.448724 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0.83154785E+01 0.80680860E+02 1.678247 1.583546 -0.902254 2.452344 0.998919 3.202812 8.311314 0.558236 1.130851 -0.747026 -0.011671 -0.015853 -0.035777 0.040835 0.006698 0.000426 0.001701 -0.003282 0.049944 -0.015237 -0.001568 0.016805 1.724516 1.595452 0.291357 0.231022 1.609069 0.266781 1.969025 0.000280 80 H 16.147893 4.718796 15.430673 0.128029 1.154677 0.84028922E+01 0.82045240E+02 1.712035 1.615205 -0.923724 2.447084 0.998852 3.206462 8.448522 0.538795 1.164281 -0.738867 0.006097 0.013766 -0.034192 0.037360 0.010628 0.002846 -0.002018 -0.009932 0.048587 -0.020163 0.003631 0.016532 1.771525 1.680231 0.286488 -0.267135 1.584960 -0.284847 2.049383 -0.000078 81 H 8.592712 20.219102 15.446921 0.115567 1.150197 0.83156047E+01 0.80682479E+02 1.678269 1.583566 -0.902254 2.452344 0.998919 3.202825 8.311398 0.558227 1.130862 -0.747023 0.011671 0.015853 -0.035777 0.040835 0.006698 -0.000426 -0.001701 -0.003283 0.049944 -0.015237 -0.001568 0.016804 1.724539 1.595473 0.291363 -0.231027 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0.82048810E+02 1.712078 1.615242 -0.923731 2.447080 0.998852 3.206497 8.448694 0.538783 1.164295 -0.738864 -0.006097 -0.034192 0.013766 0.037360 -0.002846 -0.010629 -0.002018 -0.029259 -0.009395 -0.020163 0.003632 0.016532 1.771571 1.680273 0.267146 -0.286500 2.049440 -0.284859 1.584998 -0.000078 91 H 3.012788 19.369580 14.597398 0.115569 1.150183 0.83154727E+01 0.80680786E+02 1.678245 1.583545 -0.902252 2.452345 0.998919 3.202809 8.311304 0.558236 1.130851 -0.747026 -0.011670 0.035777 -0.015853 0.040835 -0.000426 0.006698 -0.001701 -0.026613 -0.020048 -0.015237 -0.001568 0.016805 1.724514 1.595451 -0.231022 0.291356 1.969023 -0.266781 1.609068 0.000279 92 H 4.542393 19.385827 16.324296 0.128028 1.154707 0.84031732E+01 0.82048848E+02 1.712084 1.615248 -0.923725 2.447084 0.998852 3.206489 8.448698 0.538779 1.164304 -0.738862 0.006097 0.034192 0.013766 0.037360 -0.002846 0.010629 0.002018 -0.029259 -0.009394 -0.020163 0.003632 0.016531 1.771577 1.680279 0.267147 0.286502 2.049448 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-0.029896 -0.015237 -0.001568 0.016804 1.724573 1.969095 0.266795 -0.231034 1.609122 -0.291374 1.595504 0.000277 96 H 3.825173 16.324296 18.668607 0.128028 1.154695 0.84030593E+01 0.82047371E+02 1.712062 1.615229 -0.923726 2.447083 0.998852 3.206482 8.448631 0.538787 1.164292 -0.738865 -0.034192 0.013766 -0.006097 0.037360 -0.002018 -0.002846 -0.010629 0.019327 -0.039191 -0.020163 0.003631 0.016532 1.771553 2.049417 -0.284855 0.267142 1.584984 -0.286496 1.680259 -0.000079 97 H 3.841421 8.613602 3.012788 0.115563 1.150230 0.83159126E+01 0.80686378E+02 1.678318 1.583608 -0.902265 2.452338 0.998919 3.202867 8.311609 0.558212 1.130881 -0.747018 -0.035777 0.015853 -0.011670 0.040835 -0.001701 0.000426 -0.006699 0.023330 -0.029895 -0.015237 -0.001568 0.016804 1.724591 1.969116 -0.266798 0.231038 1.609137 -0.291378 1.595519 0.000276 98 H 3.825173 6.886704 4.542393 0.128028 1.154700 0.84031142E+01 0.82048111E+02 1.712075 1.615240 -0.923727 2.447083 0.998852 3.206486 8.448676 0.538781 1.164301 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1.678314 1.583605 -0.902265 2.452339 0.998919 3.202862 8.311595 0.558212 1.130882 -0.747018 -0.015853 0.011671 -0.035776 0.040835 -0.006698 0.001701 -0.000426 0.003282 0.049943 -0.015237 -0.001568 0.016804 1.724587 1.609134 -0.291378 0.266797 1.595516 -0.231036 1.969110 -0.000277 102 H 16.324296 18.668607 3.825173 0.128026 1.154699 0.84030947E+01 0.82047798E+02 1.712064 1.615231 -0.923731 2.447080 0.998852 3.206495 8.448668 0.538787 1.164291 -0.738865 0.013766 -0.006096 -0.034192 0.037360 -0.010629 -0.002018 -0.002846 0.009932 0.048586 -0.020163 0.003631 0.016532 1.771556 1.584987 -0.286498 -0.284855 1.680262 0.267142 2.049420 0.000079 103 H 14.597398 3.012788 19.369580 0.115567 1.150194 0.83155739E+01 0.80682065E+02 1.678262 1.583559 -0.902257 2.452342 0.998919 3.202823 8.311373 0.558231 1.130857 -0.747024 -0.015853 -0.011671 0.035777 0.040835 0.006698 -0.001701 -0.000426 0.003283 0.049944 -0.015236 -0.001568 0.016805 1.724532 1.609084 0.291361 -0.266785 1.595466 -0.231026 1.969045 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0.003631 0.016532 1.771533 1.584967 0.286490 -0.284849 1.680239 -0.267137 2.049393 0.000079 107 H 8.613602 3.012788 3.841421 0.115565 1.150230 0.83159111E+01 0.80686387E+02 1.678320 1.583610 -0.902264 2.452339 0.998919 3.202866 8.311617 0.558210 1.130884 -0.747018 0.015853 -0.011671 -0.035776 0.040835 -0.006699 -0.001701 0.000426 0.003283 0.049943 -0.015237 -0.001568 0.016804 1.724593 1.609139 -0.291379 -0.266798 1.595522 0.231038 1.969118 -0.000278 108 H 6.886704 4.542393 3.825173 0.128026 1.154703 0.84031360E+01 0.82048351E+02 1.712074 1.615240 -0.923729 2.447081 0.998852 3.206495 8.448692 0.538783 1.164297 -0.738863 -0.013766 0.006097 -0.034192 0.037360 -0.010629 0.002018 0.002846 0.009932 0.048586 -0.020163 0.003632 0.016532 1.771567 1.584996 -0.286500 0.284858 1.680272 -0.267145 2.049433 0.000077 109 C 16.256984 14.920031 19.880222 -0.076788 34.673015 0.39550944E+03 0.90836858E+04 9.299954 6.648514 0.039764 1.988463 0.999636 28.523416 81.123727 0.636322 0.419106 -1.062188 0.022274 0.017859 -0.016972 0.033213 0.013328 -0.011765 0.004528 0.030564 -0.029949 -0.022114 -0.005617 0.027731 12.240702 9.282688 -1.103672 0.899318 13.748205 -8.767844 13.691213 -0.000752 110 C 16.240737 15.876324 18.861259 -0.205241 37.422492 0.43728330E+03 0.10295345E+05 9.721045 6.955289 0.114569 1.999991 0.999706 30.012794 86.341314 0.627089 0.414857 -1.065213 -0.008335 -0.021645 0.028744 0.036935 -0.010484 0.019251 -0.008340 0.042688 -0.025092 -0.022234 -0.015100 0.037334 12.822244 10.136983 0.450528 -0.665041 14.555372 -8.982594 13.774379 -0.000457 111 C 6.954016 8.290969 19.880222 -0.076788 34.673055 0.39550961E+03 0.90836923E+04 9.299960 6.648513 0.039760 1.988461 0.999636 28.523443 81.123864 0.636323 0.419105 -1.062188 -0.022274 -0.017860 -0.016971 0.033213 0.013328 0.011765 -0.004527 0.030564 -0.029947 -0.022114 -0.005617 0.027731 12.240719 9.282706 -1.103659 -0.899304 13.748218 8.767859 13.691232 0.000757 112 C 6.970263 7.334676 18.861259 -0.205242 37.422516 0.43728348E+03 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19.896469 4.651484 14.936279 -0.076790 34.673164 0.39551104E+03 0.90837303E+04 9.299981 6.648530 0.039753 1.988459 0.999636 28.523457 81.123836 0.636321 0.419106 -1.062188 -0.017859 0.022274 0.016971 0.033213 -0.013328 0.004528 0.011765 -0.030562 -0.029947 -0.022114 -0.005617 0.027731 12.240751 13.748272 1.103696 -8.767896 9.282699 -0.899343 13.691282 -0.000752 186 C 18.940176 4.635237 15.955241 -0.205243 37.422537 0.43728357E+03 0.10295354E+05 9.721046 6.955286 0.114566 1.999990 0.999706 30.012847 86.341500 0.627090 0.414857 -1.065213 0.021645 -0.008335 -0.028745 0.036936 0.010484 -0.008340 -0.019251 -0.042689 -0.025094 -0.022234 -0.015100 0.037334 12.822249 14.555371 -0.450507 -8.982593 10.136998 0.665021 13.774378 -0.000458 187 C 3.314531 18.559516 14.936279 -0.076788 34.673046 0.39550972E+03 0.90836939E+04 9.299962 6.648518 0.039762 1.988463 0.999636 28.523407 81.123709 0.636322 0.419106 -1.062188 0.017860 -0.022274 0.016971 0.033213 -0.013328 -0.004528 -0.011765 -0.030564 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-1.137194 -0.006967 -0.007016 0.029605 0.031213 -0.029760 -0.041412 -0.040561 -0.001703 -0.087607 -0.080577 0.036200 0.044376 10.478141 11.834167 5.644149 -2.334842 11.870093 -2.279832 7.730164 -0.058431 307 O 12.974253 1.369449 4.705334 -0.558751 34.161373 0.50827181E+03 0.12071425E+05 8.464076 6.970798 0.301374 2.130826 0.998881 27.889602 73.325770 0.719355 0.358509 -1.137194 0.006967 0.007016 0.029605 0.031213 -0.029760 0.041412 0.040561 -0.001703 -0.087608 -0.080576 0.036200 0.044376 10.478146 11.834176 5.644154 2.334844 11.870097 2.279833 7.730165 -0.058432 308 O 12.974253 21.841551 18.505666 -0.558750 34.160741 0.50826108E+03 0.12071099E+05 8.463941 6.970701 0.301379 2.130829 0.998881 27.889488 73.325097 0.719364 0.358507 -1.137197 0.006968 -0.007016 -0.029603 0.031211 0.029759 -0.041412 0.040561 -0.001703 -0.087599 -0.080575 0.036201 0.044374 10.477941 11.833914 -5.643986 -2.334813 11.869837 2.279803 7.730072 -0.058429 309 O 6.900166 10.236051 1.368753 -0.558749 34.161021 0.50826585E+03 0.12071244E+05 8.464002 6.970744 0.301377 2.130828 0.998881 27.889536 73.325391 0.719360 0.358508 -1.137196 -0.029604 -0.007018 0.006970 0.031213 0.040561 -0.041411 0.029758 -0.044653 0.041247 -0.080574 0.036200 0.044374 10.478035 7.730113 2.279817 -2.334828 11.869960 -5.644066 11.834032 -0.058434 310 O 16.310834 12.974949 1.368753 -0.558752 34.160601 0.50825909E+03 0.12071037E+05 8.463905 6.970677 0.301375 2.130826 0.998881 27.889511 73.325053 0.719367 0.358506 -1.137198 0.029604 0.007017 0.006969 0.031212 0.040561 0.041411 -0.029760 -0.044652 0.041246 -0.080575 0.036200 0.044375 10.477885 7.730045 2.279792 2.334802 11.869768 5.643939 11.833843 0.058432 311 O 16.310834 10.236051 21.842247 -0.558752 34.160647 0.50825992E+03 0.12071062E+05 8.463915 6.970686 0.301375 2.130826 0.998881 27.889520 73.325111 0.719366 0.358506 -1.137198 0.029604 -0.007018 -0.006968 0.031212 -0.040561 -0.041412 -0.029760 -0.044652 0.041245 -0.080575 0.036200 0.044375 10.477900 7.730055 -2.279796 -2.334807 11.869782 5.643948 11.833864 0.058432 312 O 6.900166 12.974949 21.842247 -0.558749 34.161071 0.50826688E+03 0.12071276E+05 8.464012 6.970754 0.301377 2.130828 0.998881 27.889551 73.325467 0.719359 0.358508 -1.137196 -0.029604 0.007017 -0.006968 0.031212 -0.040561 0.041412 0.029759 -0.044653 0.041246 -0.080576 0.036201 0.044375 10.478045 7.730121 -2.279817 2.334828 11.869966 -5.644070 11.834048 -0.058432 313 O 1.368753 6.900166 10.236051 -0.558755 34.161249 0.50826945E+03 0.12071352E+05 8.464044 6.970771 0.301365 2.130822 0.998881 27.889617 73.325701 0.719358 0.358508 -1.137195 0.006966 -0.029606 -0.007016 0.031213 -0.041412 0.029760 0.040561 0.042951 0.046359 -0.080576 0.036200 0.044376 10.478102 11.834125 -2.334843 -5.644118 7.730142 2.279831 11.870039 -0.058431 314 O 1.368753 16.310834 12.974949 -0.558755 34.160466 0.50825706E+03 0.12070974E+05 8.463872 6.970656 0.301375 2.130825 0.998881 27.889520 73.324985 0.719370 0.358505 -1.137199 0.006968 0.029605 0.007017 0.031213 0.041411 -0.029761 0.040561 0.042949 0.046354 -0.080575 0.036199 0.044376 10.477836 11.833781 2.334795 5.643893 7.730023 2.279785 11.869705 -0.058430 315 O 21.842247 16.310834 10.236051 -0.558754 34.160486 0.50825731E+03 0.12070982E+05 8.463879 6.970660 0.301376 2.130826 0.998881 27.889510 73.324974 0.719369 0.358505 -1.137199 -0.006968 0.029605 -0.007018 0.031213 -0.041411 -0.029760 -0.040560 0.042948 0.046356 -0.080575 0.036199 0.044376 10.477849 11.833803 -2.334798 5.643906 7.730026 -2.279787 11.869717 -0.058431 316 O 21.842247 6.900166 12.974949 -0.558755 34.161248 0.50826956E+03 0.12071356E+05 8.464043 6.970771 0.301364 2.130822 0.998881 27.889624 73.325721 0.719358 0.358508 -1.137196 -0.006966 -0.029606 0.007014 0.031213 0.041412 0.029760 -0.040561 0.042952 0.046357 -0.080576 0.036200 0.044376 10.478097 11.834111 2.334839 -5.644112 7.730141 -2.279828 11.870039 -0.058430 317 O 10.236051 1.368753 6.900166 -0.558750 34.161341 0.50827113E+03 0.12071405E+05 8.464072 6.970794 0.301375 2.130827 0.998881 27.889577 73.325692 0.719355 0.358509 -1.137194 -0.007016 0.006967 -0.029604 0.031212 0.029759 0.040561 -0.041412 0.001703 -0.087605 -0.080576 0.036201 0.044375 10.478142 11.870090 -5.644153 2.279833 11.834172 -2.334845 7.730162 0.058432 318 O 12.974949 1.368753 16.310834 -0.558750 34.160584 0.50825852E+03 0.12071021E+05 8.463909 6.970678 0.301382 2.130830 0.998881 27.889457 73.324925 0.719366 0.358506 -1.137198 0.007017 0.006968 0.029603 0.031211 -0.029759 0.040561 0.041412 0.001703 -0.087598 -0.080575 0.036201 0.044374 10.477894 11.869776 5.643951 2.279795 11.833857 2.334805 7.730049 0.058435 319 O 10.236051 21.842247 16.310834 -0.558750 34.160639 0.50825954E+03 0.12071052E+05 8.463921 6.970688 0.301384 2.130830 0.998881 27.889464 73.324981 0.719365 0.358506 -1.137197 -0.007017 -0.006968 0.029603 0.031211 -0.029759 -0.040562 -0.041412 0.001703 -0.087598 -0.080575 0.036201 0.044374 10.477911 11.869795 5.643963 -2.279796 11.833878 -2.334807 7.730059 0.058434 320 O 12.974949 21.842247 6.900166 -0.558750 34.161326 0.50827095E+03 0.12071400E+05 8.464067 6.970791 0.301374 2.130827 0.998881 27.889582 73.325692 0.719356 0.358509 -1.137194 0.007016 -0.006967 -0.029604 0.031212 0.029760 -0.040562 0.041412 0.001703 -0.087604 -0.080576 0.036201 0.044376 10.478133 11.870081 -5.644145 -2.279831 11.834159 2.334842 7.730159 0.058433 321 O 21.841551 18.505666 10.236747 -0.558753 34.160511 0.50825743E+03 0.12070986E+05 8.463884 6.970660 0.301371 2.130825 0.998881 27.889507 73.324973 0.719369 0.358505 -1.137199 -0.007017 -0.029604 -0.006969 0.031212 0.040561 -0.029760 0.041411 0.044650 0.041244 -0.080574 0.036200 0.044374 10.477858 11.869737 2.279791 5.643917 7.730027 2.334800 11.833811 0.058433 322 O 1.369449 4.705334 10.236747 -0.558759 34.160693 0.50826111E+03 0.12071096E+05 8.463911 6.970684 0.301367 2.130822 0.998881 27.889598 73.325291 0.719368 0.358505 -1.137199 0.007017 0.029607 -0.006968 0.031215 0.040561 0.029760 -0.041411 0.044653 0.041247 -0.080575 0.036200 0.044376 10.477896 11.869780 2.279792 -5.643947 7.730052 -2.334802 11.833856 0.058434 323 O 21.841551 4.705334 12.974253 -0.558759 34.160675 0.50826084E+03 0.12071087E+05 8.463906 6.970680 0.301365 2.130821 0.998881 27.889607 73.325300 0.719368 0.358505 -1.137199 -0.007016 0.029607 0.006967 0.031215 -0.040561 0.029760 0.041412 0.044653 0.041246 -0.080576 0.036200 0.044376 10.477885 11.869761 -2.279792 -5.643935 7.730050 2.334802 11.833844 0.058433 324 O 1.369449 18.505666 12.974253 -0.558753 34.160604 0.50825910E+03 0.12071037E+05 8.463905 6.970677 0.301372 2.130825 0.998881 27.889521 73.325077 0.719367 0.358506 -1.137198 0.007017 -0.029604 0.006967 0.031212 -0.040561 -0.029760 -0.041412 0.044651 0.041243 -0.080575 0.036200 0.044375 10.477888 11.869766 -2.279795 5.643936 7.730044 -2.334806 11.833852 0.058434 325 O 18.505666 12.974253 1.369449 -0.558751 34.160803 0.50826215E+03 0.12071131E+05 8.463954 6.970710 0.301377 2.130827 0.998881 27.889512 73.325189 0.719363 0.358507 -1.137197 -0.029603 0.006967 0.007018 0.031211 -0.041412 -0.040561 -0.029760 -0.042949 0.046356 -0.080575 0.036200 0.044375 10.477963 7.730080 -2.334819 -2.279807 11.833949 5.644003 11.869861 -0.058433 326 O 4.705334 12.974253 21.841551 -0.558749 34.161122 0.50826750E+03 0.12071295E+05 8.464026 6.970762 0.301377 2.130828 0.998881 27.889537 73.325466 0.719358 0.358508 -1.137195 0.029604 0.006968 -0.007016 0.031212 0.041412 -0.040562 0.029759 -0.042951 0.046357 -0.080576 0.036201 0.044375 10.478070 7.730131 2.334833 -2.279822 11.834076 -5.644091 11.870002 0.058429 327 O 4.705334 10.236747 1.369449 -0.558748 34.161110 0.50826715E+03 0.12071285E+05 8.464026 6.970761 0.301378 2.130829 0.998881 27.889519 73.325415 0.719358 0.358509 -1.137195 0.029604 -0.006968 0.007018 0.031212 -0.041412 0.040561 0.029758 -0.042951 0.046358 -0.080575 0.036200 0.044374 10.478075 7.730129 -2.334834 2.279823 11.834092 -5.644101 11.870003 0.058430 328 O 18.505666 10.236747 21.841551 -0.558751 34.160779 0.50826180E+03 0.12071120E+05 8.463947 6.970706 0.301376 2.130827 0.998881 27.889515 73.325182 0.719364 0.358507 -1.137197 -0.029604 -0.006968 -0.007016 0.031211 0.041412 0.040561 -0.029760 -0.042949 0.046355 -0.080576 0.036200 0.044375 10.477951 7.730074 2.334814 2.279804 11.833928 5.643993 11.869851 -0.058432 329 O 12.974253 21.841551 4.705334 -0.558752 34.161374 0.50827185E+03 0.12071427E+05 8.464075 6.970797 0.301374 2.130826 0.998881 27.889606 73.325778 0.719355 0.358509 -1.137194 0.006967 -0.007016 0.029605 0.031212 0.029760 0.041412 -0.040561 -0.001703 -0.087607 -0.080577 0.036200 0.044376 10.478144 11.834171 -5.644151 2.334844 11.870095 -2.279833 7.730165 -0.058431 330 O 12.974253 1.369449 18.505666 -0.558750 34.160768 0.50826145E+03 0.12071111E+05 8.463948 6.970705 0.301379 2.130829 0.998881 27.889489 73.325116 0.719364 0.358507 -1.137197 0.006968 0.007017 -0.029603 0.031211 -0.029759 -0.041412 -0.040561 -0.001703 -0.087600 -0.080575 0.036201 0.044374 10.477954 11.833932 5.643999 -2.334816 11.869853 -2.279806 7.730077 -0.058430 331 O 10.236747 21.841551 18.505666 -0.558750 34.160755 0.50826132E+03 0.12071106E+05 8.463944 6.970703 0.301380 2.130829 0.998881 27.889493 73.325117 0.719364 0.358507 -1.137197 -0.006968 -0.007016 -0.029604 0.031211 -0.029759 0.041412 0.040561 -0.001703 -0.087599 -0.080575 0.036201 0.044374 10.477946 11.833920 5.643991 2.334814 11.869842 2.279804 7.730074 -0.058430 332 O 10.236747 1.369449 4.705334 -0.558752 34.161386 0.50827203E+03 0.12071432E+05 8.464079 6.970800 0.301374 2.130826 0.998881 27.889606 73.325788 0.719355 0.358509 -1.137194 -0.006967 0.007016 0.029605 0.031213 0.029760 -0.041412 0.040561 -0.001703 -0.087608 -0.080576 0.036200 0.044376 10.478151 11.834181 -5.644158 -2.334845 11.870104 2.279834 7.730167 -0.058432 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000027 The total net atomic charge of the unit cell is -0.000008 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 2072424 The rms potential error without charges in kcal/mol is= 2.06228 The rms potential error with partial charges in kcal/mol is= 0.42500 The RRMSE value at monopole order= 0.20608 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42718 The RRMSE value at monopole order with cloud penetration is= 0.20714 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32630 The RRMSE value at dipole order= 0.15822 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31504 The RRMSE value at dipole order with cloud penetration= 0.15277 ****************************************************** 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.