DBCSR| Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Multiplication size stacks 3 DBCSR| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 CP2K| version string: CP2K version 6.1 CP2K| source code revision number: svn:18464 CP2K| cp2kflags: libint fftw3 libxc elpa=201705 elpa_qr parallel mpi3 scalapack CP2K| xsmm has_no_shared_glibc libderiv_max_am1=6 libint_max_am=7 max_contr=4 mkl CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Wed Feb 19 14:40:16 CST 2020 CP2K| Program compiled on login05 CP2K| Program compiled for Linux-x86-64-intel CP2K| Data directory path /public/sourcecode/cp2k-6.1.0/intel/cp2k-6.1.0/dat CP2K| Input file name 1.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name /CP2K_basis/BASIS_MOL GLOBAL| Potential file name /CP2K_basis/GTH_POTEN GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name Cu2O GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type CELL_OPT GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| Total number of message passing processes 96 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name : Hygon C86 7185 32-core Processor MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 261684448 261684448 261684452 261684450 MEMORY| MemFree 221343932 221323384 236030300 228238429 MEMORY| Buffers 235872 235872 271008 258145 MEMORY| Cached 19797204 7139252 19797204 12858059 MEMORY| Slab 2384388 1271232 3260864 2082260 MEMORY| SReclaimable 1009712 472932 1106504 770148 MEMORY| MemLikelyFree 242386720 238765532 243912968 242124781 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 4981.287 CELL_TOP| Vector a [angstrom 17.078 0.000 0.000 |a| = 17.078 CELL_TOP| Vector b [angstrom 0.000 17.078 0.000 |b| = 17.078 CELL_TOP| Vector c [angstrom 0.000 0.000 17.078 |c| = 17.078 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 4981.287 CELL| Vector a [angstrom]: 17.078 0.000 0.000 |a| = 17.078 CELL| Vector b [angstrom]: 0.000 17.078 0.000 |b| = 17.078 CELL| Vector c [angstrom]: 0.000 0.000 17.078 |c| = 17.078 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 4981.287 CELL_REF| Vector a [angstrom 17.078 0.000 0.000 |a| = 17.078 CELL_REF| Vector b [angstrom 0.000 17.078 0.000 |b| = 17.078 CELL_REF| Vector c [angstrom 0.000 0.000 17.078 |c| = 17.078 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 90.000 CELL_REF| Numerically orthorhombic: YES ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2018) ** ** ** ******************************************************************************* DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS DFT| Multiplicity 1 DFT| Number of spin states 2 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW DFT+U| Method MULLIKEN DFT+U| Check atomic kind information for details FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996){spin polarized} vdW POTENTIAL| Pair Potential vdW POTENTIAL| DFT-D3 (Version 3.1) vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010) vdW POTENTIAL| Zero Damping vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00 vdW POTENTIAL| s6 Scaling Factor: 1.0000 vdW POTENTIAL| sr6 Scaling Factor: 1.2170 vdW POTENTIAL| s8 Scaling Factor: 0.7220 vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05 QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 200.0 QS| Multi grid cutoff [a.u.]: 1) grid level 200.0 QS| 2) grid level 66.7 QS| 3) grid level 22.2 QS| 4) grid level 7.4 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 20.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-04 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-10 QS| eps_rho_gspace: 1.0E-08 QS| eps_rho_rspace: 1.0E-08 QS| eps_gvg_rspace: 1.0E-04 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-06 ATOMIC KIND INFORMATION 1. Atomic kind: Cu Number of atoms: 256 Orbital Basis Set DZVP-MOLOPT-SR-GTH Number of orbital shell sets: 1 Number of orbital shells: 7 Number of primitive Cartesian functions: 6 Number of Cartesian basis functions: 30 Number of spherical basis functions: 25 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 5.804051 0.045596 2.947778 -0.139279 1.271621 0.214572 0.517174 0.085605 0.198007 -0.138200 0.061684 -0.053295 1 2 3s 5.804051 0.130403 2.947778 -0.161341 1.271621 -0.101039 0.517174 -0.345250 0.198007 0.499925 0.061684 -0.162382 1 3 3px 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 3 3py 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 3 3pz 5.804051 -0.066551 2.947778 0.111915 1.271621 -0.204459 0.517174 0.040237 0.198007 0.099394 0.061684 0.024283 1 4 4px 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 4 4py 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 4 4pz 5.804051 -0.329266 2.947778 0.140173 1.271621 0.545791 0.517174 0.280404 0.198007 -0.321326 0.061684 0.055470 1 5 4dx2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 5 4dxy 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dxz 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dy2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 5 4dyz 5.804051 16.249444 2.947778 6.339749 1.271621 1.372667 0.517174 0.222377 0.198007 0.024141 0.061684 0.000636 1 5 4dz2 5.804051 9.381621 2.947778 3.660256 1.271621 0.792510 0.517174 0.128389 0.198007 0.013938 0.061684 0.000367 1 6 5dx2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 6 5dxy 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dxz 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dy2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 6 5dyz 5.804051 -5.525009 2.947778 -3.443486 1.271621 -0.853484 0.517174 0.138882 0.198007 0.030940 0.061684 0.017228 1 6 5dz2 5.804051 -3.189865 2.947778 -1.988097 1.271621 -0.492759 0.517174 0.080183 0.198007 0.017863 0.061684 0.009947 1 7 5fx3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 1 7 5fx2y 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fx2z 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fxy2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fxyz 5.804051 -4.583137 2.947778 3.330483 1.271621 -2.611108 0.517174 -0.604431 0.198007 -0.070608 0.061684 0.006861 1 7 5fxz2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fy3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 1 7 5fy2z 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fyz2 5.804051 -2.646075 2.947778 1.922855 1.271621 -1.507524 0.517174 -0.348968 0.198007 -0.040766 0.061684 0.003961 1 7 5fz3 5.804051 -1.183361 2.947778 0.859927 1.271621 -0.674185 0.517174 -0.156063 0.198007 -0.018231 0.061684 0.001772 GTH Potential information for GTH-PBE-q11 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 1.779993 Electronic configuration (s p d ...): 1 0 10 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.530000 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.431355 9.693805 -6.470165 1.935952 -6.470165 11.501774 -4.998607 1.935952 -4.998607 3.967521 1 0.561392 2.545473 -0.784636 -0.784636 0.928394 2 0.264555 -12.828614 A DFT+U correction is applied to atoms of this atomic kind: Angular quantum momentum number L: 2 U(eff) = (U - J) value in [eV]: 6.800 An initial orbital occupation is requested: Number of alpha electrons: 4.78 Number of beta electrons: 4.78 Preferred (initial) orbital occupation order (orbital M values): 2 -2 1 -1 0 Threshold value for the SCF convergence criterion: 1.000E-05 Number of initial SCF iterations: 100 A smearing of the orbital occupations will be performed 2. Atomic kind: O Number of atoms: 128 Orbital Basis Set DZVP-MOLOPT-SR-GTH Number of orbital shell sets: 1 Number of orbital shells: 5 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 14 Number of spherical basis functions: 13 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 2s 10.389228 0.396646 3.849621 0.208811 1.388401 -0.301641 0.496955 -0.274061 0.162492 -0.033677 1 2 3s 10.389228 0.303673 3.849621 0.240943 1.388401 -0.313066 0.496955 -0.043055 0.162492 0.213991 1 3 3px 10.389228 -1.530415 3.849621 -1.371928 1.388401 -0.761951 0.496955 -0.253695 0.162492 -0.035541 1 3 3py 10.389228 -1.530415 3.849621 -1.371928 1.388401 -0.761951 0.496955 -0.253695 0.162492 -0.035541 1 3 3pz 10.389228 -1.530415 3.849621 -1.371928 1.388401 -0.761951 0.496955 -0.253695 0.162492 -0.035541 1 4 4px 10.389228 -0.565392 3.849621 -0.038231 1.388401 -0.382373 0.496955 0.179070 0.162492 0.122714 1 4 4py 10.389228 -0.565392 3.849621 -0.038231 1.388401 -0.382373 0.496955 0.179070 0.162492 0.122714 1 4 4pz 10.389228 -0.565392 3.849621 -0.038231 1.388401 -0.382373 0.496955 0.179070 0.162492 0.122714 1 5 4dx2 10.389228 1.867377 3.849621 0.670994 1.388401 1.353441 0.496955 0.273538 0.162492 0.006620 1 5 4dxy 10.389228 3.234392 3.849621 1.162195 1.388401 2.344229 0.496955 0.473781 0.162492 0.011466 1 5 4dxz 10.389228 3.234392 3.849621 1.162195 1.388401 2.344229 0.496955 0.473781 0.162492 0.011466 1 5 4dy2 10.389228 1.867377 3.849621 0.670994 1.388401 1.353441 0.496955 0.273538 0.162492 0.006620 1 5 4dyz 10.389228 3.234392 3.849621 1.162195 1.388401 2.344229 0.496955 0.473781 0.162492 0.011466 1 5 4dz2 10.389228 1.867377 3.849621 0.670994 1.388401 1.353441 0.496955 0.273538 0.162492 0.006620 GTH Potential information for GTH-PBE-q6 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 8.360253 Electronic configuration (s p d ...): 2 4 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.244554 -16.667215 2.487311 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.220956 18.337458 1 0.211332 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 384 - Shell sets: 384 - Shells: 2432 - Primitive Cartesian functions: 2176 - Cartesian basis functions: 9472 - Spherical basis functions: 8064 Maximum angular momentum of- Orbital basis functions: 3 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 4 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Cu 29 1.067400 1.067400 1.067400 11.00 63.5460 2 1 Cu 29 3.202200 3.202200 1.067400 11.00 63.5460 3 1 Cu 29 3.202200 1.067400 3.202200 11.00 63.5460 4 1 Cu 29 1.067400 3.202200 3.202200 11.00 63.5460 5 2 O 8 0.000000 0.000000 0.000000 6.00 15.9994 6 2 O 8 2.134800 2.134800 2.134800 6.00 15.9994 7 1 Cu 29 5.337000 1.067400 1.067400 11.00 63.5460 8 1 Cu 29 7.471800 3.202200 1.067400 11.00 63.5460 9 1 Cu 29 7.471800 1.067400 3.202200 11.00 63.5460 10 1 Cu 29 5.337000 3.202200 3.202200 11.00 63.5460 11 2 O 8 4.269600 0.000000 0.000000 6.00 15.9994 12 2 O 8 6.404400 2.134800 2.134800 6.00 15.9994 13 1 Cu 29 9.606600 1.067400 1.067400 11.00 63.5460 14 1 Cu 29 11.741400 3.202200 1.067400 11.00 63.5460 15 1 Cu 29 11.741400 1.067400 3.202200 11.00 63.5460 16 1 Cu 29 9.606600 3.202200 3.202200 11.00 63.5460 17 2 O 8 8.539200 0.000000 0.000000 6.00 15.9994 18 2 O 8 10.674000 2.134800 2.134800 6.00 15.9994 19 1 Cu 29 13.876200 1.067400 1.067400 11.00 63.5460 20 1 Cu 29 16.011000 3.202200 1.067400 11.00 63.5460 21 1 Cu 29 16.011000 1.067400 3.202200 11.00 63.5460 22 1 Cu 29 13.876200 3.202200 3.202200 11.00 63.5460 23 2 O 8 12.808800 0.000000 0.000000 6.00 15.9994 24 2 O 8 14.943600 2.134800 2.134800 6.00 15.9994 25 1 Cu 29 1.067400 5.337000 1.067400 11.00 63.5460 26 1 Cu 29 3.202200 7.471800 1.067400 11.00 63.5460 27 1 Cu 29 3.202200 5.337000 3.202200 11.00 63.5460 28 1 Cu 29 1.067400 7.471800 3.202200 11.00 63.5460 29 2 O 8 0.000000 4.269600 0.000000 6.00 15.9994 30 2 O 8 2.134800 6.404400 2.134800 6.00 15.9994 31 1 Cu 29 5.337000 5.337000 1.067400 11.00 63.5460 32 1 Cu 29 7.471800 7.471800 1.067400 11.00 63.5460 33 1 Cu 29 7.471800 5.337000 3.202200 11.00 63.5460 34 1 Cu 29 5.337000 7.471800 3.202200 11.00 63.5460 35 2 O 8 4.269600 4.269600 0.000000 6.00 15.9994 36 2 O 8 6.404400 6.404400 2.134800 6.00 15.9994 37 1 Cu 29 9.606600 5.337000 1.067400 11.00 63.5460 38 1 Cu 29 11.741400 7.471800 1.067400 11.00 63.5460 39 1 Cu 29 11.741400 5.337000 3.202200 11.00 63.5460 40 1 Cu 29 9.606600 7.471800 3.202200 11.00 63.5460 41 2 O 8 8.539200 4.269600 0.000000 6.00 15.9994 42 2 O 8 10.674000 6.404400 2.134800 6.00 15.9994 43 1 Cu 29 13.876200 5.337000 1.067400 11.00 63.5460 44 1 Cu 29 16.011000 7.471800 1.067400 11.00 63.5460 45 1 Cu 29 16.011000 5.337000 3.202200 11.00 63.5460 46 1 Cu 29 13.876200 7.471800 3.202200 11.00 63.5460 47 2 O 8 12.808800 4.269600 0.000000 6.00 15.9994 48 2 O 8 14.943600 6.404400 2.134800 6.00 15.9994 49 1 Cu 29 1.067400 9.606600 1.067400 11.00 63.5460 50 1 Cu 29 3.202200 11.741400 1.067400 11.00 63.5460 51 1 Cu 29 3.202200 9.606600 3.202200 11.00 63.5460 52 1 Cu 29 1.067400 11.741400 3.202200 11.00 63.5460 53 2 O 8 0.000000 8.539200 0.000000 6.00 15.9994 54 2 O 8 2.134800 10.674000 2.134800 6.00 15.9994 55 1 Cu 29 5.337000 9.606600 1.067400 11.00 63.5460 56 1 Cu 29 7.471800 11.741400 1.067400 11.00 63.5460 57 1 Cu 29 7.471800 9.606600 3.202200 11.00 63.5460 58 1 Cu 29 5.337000 11.741400 3.202200 11.00 63.5460 59 2 O 8 4.269600 8.539200 0.000000 6.00 15.9994 60 2 O 8 6.404400 10.674000 2.134800 6.00 15.9994 61 1 Cu 29 9.606600 9.606600 1.067400 11.00 63.5460 62 1 Cu 29 11.741400 11.741400 1.067400 11.00 63.5460 63 1 Cu 29 11.741400 9.606600 3.202200 11.00 63.5460 64 1 Cu 29 9.606600 11.741400 3.202200 11.00 63.5460 65 2 O 8 8.539200 8.539200 0.000000 6.00 15.9994 66 2 O 8 10.674000 10.674000 2.134800 6.00 15.9994 67 1 Cu 29 13.876200 9.606600 1.067400 11.00 63.5460 68 1 Cu 29 16.011000 11.741400 1.067400 11.00 63.5460 69 1 Cu 29 16.011000 9.606600 3.202200 11.00 63.5460 70 1 Cu 29 13.876200 11.741400 3.202200 11.00 63.5460 71 2 O 8 12.808800 8.539200 0.000000 6.00 15.9994 72 2 O 8 14.943600 10.674000 2.134800 6.00 15.9994 73 1 Cu 29 1.067400 13.876200 1.067400 11.00 63.5460 74 1 Cu 29 3.202200 16.011000 1.067400 11.00 63.5460 75 1 Cu 29 3.202200 13.876200 3.202200 11.00 63.5460 76 1 Cu 29 1.067400 16.011000 3.202200 11.00 63.5460 77 2 O 8 0.000000 12.808800 0.000000 6.00 15.9994 78 2 O 8 2.134800 14.943600 2.134800 6.00 15.9994 79 1 Cu 29 5.337000 13.876200 1.067400 11.00 63.5460 80 1 Cu 29 7.471800 16.011000 1.067400 11.00 63.5460 81 1 Cu 29 7.471800 13.876200 3.202200 11.00 63.5460 82 1 Cu 29 5.337000 16.011000 3.202200 11.00 63.5460 83 2 O 8 4.269600 12.808800 0.000000 6.00 15.9994 84 2 O 8 6.404400 14.943600 2.134800 6.00 15.9994 85 1 Cu 29 9.606600 13.876200 1.067400 11.00 63.5460 86 1 Cu 29 11.741400 16.011000 1.067400 11.00 63.5460 87 1 Cu 29 11.741400 13.876200 3.202200 11.00 63.5460 88 1 Cu 29 9.606600 16.011000 3.202200 11.00 63.5460 89 2 O 8 8.539200 12.808800 0.000000 6.00 15.9994 90 2 O 8 10.674000 14.943600 2.134800 6.00 15.9994 91 1 Cu 29 13.876200 13.876200 1.067400 11.00 63.5460 92 1 Cu 29 16.011000 16.011000 1.067400 11.00 63.5460 93 1 Cu 29 16.011000 13.876200 3.202200 11.00 63.5460 94 1 Cu 29 13.876200 16.011000 3.202200 11.00 63.5460 95 2 O 8 12.808800 12.808800 0.000000 6.00 15.9994 96 2 O 8 14.943600 14.943600 2.134800 6.00 15.9994 97 1 Cu 29 1.067400 1.067400 5.337000 11.00 63.5460 98 1 Cu 29 3.202200 3.202200 5.337000 11.00 63.5460 99 1 Cu 29 3.202200 1.067400 7.471800 11.00 63.5460 100 1 Cu 29 1.067400 3.202200 7.471800 11.00 63.5460 101 2 O 8 0.000000 0.000000 4.269600 6.00 15.9994 102 2 O 8 2.134800 2.134800 6.404400 6.00 15.9994 103 1 Cu 29 5.337000 1.067400 5.337000 11.00 63.5460 104 1 Cu 29 7.471800 3.202200 5.337000 11.00 63.5460 105 1 Cu 29 7.471800 1.067400 7.471800 11.00 63.5460 106 1 Cu 29 5.337000 3.202200 7.471800 11.00 63.5460 107 2 O 8 4.269600 0.000000 4.269600 6.00 15.9994 108 2 O 8 6.404400 2.134800 6.404400 6.00 15.9994 109 1 Cu 29 9.606600 1.067400 5.337000 11.00 63.5460 110 1 Cu 29 11.741400 3.202200 5.337000 11.00 63.5460 111 1 Cu 29 11.741400 1.067400 7.471800 11.00 63.5460 112 1 Cu 29 9.606600 3.202200 7.471800 11.00 63.5460 113 2 O 8 8.539200 0.000000 4.269600 6.00 15.9994 114 2 O 8 10.674000 2.134800 6.404400 6.00 15.9994 115 1 Cu 29 13.876200 1.067400 5.337000 11.00 63.5460 116 1 Cu 29 16.011000 3.202200 5.337000 11.00 63.5460 117 1 Cu 29 16.011000 1.067400 7.471800 11.00 63.5460 118 1 Cu 29 13.876200 3.202200 7.471800 11.00 63.5460 119 2 O 8 12.808800 0.000000 4.269600 6.00 15.9994 120 2 O 8 14.943600 2.134800 6.404400 6.00 15.9994 121 1 Cu 29 1.067400 5.337000 5.337000 11.00 63.5460 122 1 Cu 29 3.202200 7.471800 5.337000 11.00 63.5460 123 1 Cu 29 3.202200 5.337000 7.471800 11.00 63.5460 124 1 Cu 29 1.067400 7.471800 7.471800 11.00 63.5460 125 2 O 8 0.000000 4.269600 4.269600 6.00 15.9994 126 2 O 8 2.134800 6.404400 6.404400 6.00 15.9994 127 1 Cu 29 5.337000 5.337000 5.337000 11.00 63.5460 128 1 Cu 29 7.471800 7.471800 5.337000 11.00 63.5460 129 1 Cu 29 7.471800 5.337000 7.471800 11.00 63.5460 130 1 Cu 29 5.337000 7.471800 7.471800 11.00 63.5460 131 2 O 8 4.269600 4.269600 4.269600 6.00 15.9994 132 2 O 8 6.404400 6.404400 6.404400 6.00 15.9994 133 1 Cu 29 9.606600 5.337000 5.337000 11.00 63.5460 134 1 Cu 29 11.741400 7.471800 5.337000 11.00 63.5460 135 1 Cu 29 11.741400 5.337000 7.471800 11.00 63.5460 136 1 Cu 29 9.606600 7.471800 7.471800 11.00 63.5460 137 2 O 8 8.539200 4.269600 4.269600 6.00 15.9994 138 2 O 8 10.674000 6.404400 6.404400 6.00 15.9994 139 1 Cu 29 13.876200 5.337000 5.337000 11.00 63.5460 140 1 Cu 29 16.011000 7.471800 5.337000 11.00 63.5460 141 1 Cu 29 16.011000 5.337000 7.471800 11.00 63.5460 142 1 Cu 29 13.876200 7.471800 7.471800 11.00 63.5460 143 2 O 8 12.808800 4.269600 4.269600 6.00 15.9994 144 2 O 8 14.943600 6.404400 6.404400 6.00 15.9994 145 1 Cu 29 1.067400 9.606600 5.337000 11.00 63.5460 146 1 Cu 29 3.202200 11.741400 5.337000 11.00 63.5460 147 1 Cu 29 3.202200 9.606600 7.471800 11.00 63.5460 148 1 Cu 29 1.067400 11.741400 7.471800 11.00 63.5460 149 2 O 8 0.000000 8.539200 4.269600 6.00 15.9994 150 2 O 8 2.134800 10.674000 6.404400 6.00 15.9994 151 1 Cu 29 5.337000 9.606600 5.337000 11.00 63.5460 152 1 Cu 29 7.471800 11.741400 5.337000 11.00 63.5460 153 1 Cu 29 7.471800 9.606600 7.471800 11.00 63.5460 154 1 Cu 29 5.337000 11.741400 7.471800 11.00 63.5460 155 2 O 8 4.269600 8.539200 4.269600 6.00 15.9994 156 2 O 8 6.404400 10.674000 6.404400 6.00 15.9994 157 1 Cu 29 9.606600 9.606600 5.337000 11.00 63.5460 158 1 Cu 29 11.741400 11.741400 5.337000 11.00 63.5460 159 1 Cu 29 11.741400 9.606600 7.471800 11.00 63.5460 160 1 Cu 29 9.606600 11.741400 7.471800 11.00 63.5460 161 2 O 8 8.539200 8.539200 4.269600 6.00 15.9994 162 2 O 8 10.674000 10.674000 6.404400 6.00 15.9994 163 1 Cu 29 13.876200 9.606600 5.337000 11.00 63.5460 164 1 Cu 29 16.011000 11.741400 5.337000 11.00 63.5460 165 1 Cu 29 16.011000 9.606600 7.471800 11.00 63.5460 166 1 Cu 29 13.876200 11.741400 7.471800 11.00 63.5460 167 2 O 8 12.808800 8.539200 4.269600 6.00 15.9994 168 2 O 8 14.943600 10.674000 6.404400 6.00 15.9994 169 1 Cu 29 1.067400 13.876200 5.337000 11.00 63.5460 170 1 Cu 29 3.202200 16.011000 5.337000 11.00 63.5460 171 1 Cu 29 3.202200 13.876200 7.471800 11.00 63.5460 172 1 Cu 29 1.067400 16.011000 7.471800 11.00 63.5460 173 2 O 8 0.000000 12.808800 4.269600 6.00 15.9994 174 2 O 8 2.134800 14.943600 6.404400 6.00 15.9994 175 1 Cu 29 5.337000 13.876200 5.337000 11.00 63.5460 176 1 Cu 29 7.471800 16.011000 5.337000 11.00 63.5460 177 1 Cu 29 7.471800 13.876200 7.471800 11.00 63.5460 178 1 Cu 29 5.337000 16.011000 7.471800 11.00 63.5460 179 2 O 8 4.269600 12.808800 4.269600 6.00 15.9994 180 2 O 8 6.404400 14.943600 6.404400 6.00 15.9994 181 1 Cu 29 9.606600 13.876200 5.337000 11.00 63.5460 182 1 Cu 29 11.741400 16.011000 5.337000 11.00 63.5460 183 1 Cu 29 11.741400 13.876200 7.471800 11.00 63.5460 184 1 Cu 29 9.606600 16.011000 7.471800 11.00 63.5460 185 2 O 8 8.539200 12.808800 4.269600 6.00 15.9994 186 2 O 8 10.674000 14.943600 6.404400 6.00 15.9994 187 1 Cu 29 13.876200 13.876200 5.337000 11.00 63.5460 188 1 Cu 29 16.011000 16.011000 5.337000 11.00 63.5460 189 1 Cu 29 16.011000 13.876200 7.471800 11.00 63.5460 190 1 Cu 29 13.876200 16.011000 7.471800 11.00 63.5460 191 2 O 8 12.808800 12.808800 4.269600 6.00 15.9994 192 2 O 8 14.943600 14.943600 6.404400 6.00 15.9994 193 1 Cu 29 1.067400 1.067400 9.606600 11.00 63.5460 194 1 Cu 29 3.202200 3.202200 9.606600 11.00 63.5460 195 1 Cu 29 3.202200 1.067400 11.741400 11.00 63.5460 196 1 Cu 29 1.067400 3.202200 11.741400 11.00 63.5460 197 2 O 8 0.000000 0.000000 8.539200 6.00 15.9994 198 2 O 8 2.134800 2.134800 10.674000 6.00 15.9994 199 1 Cu 29 5.337000 1.067400 9.606600 11.00 63.5460 200 1 Cu 29 7.471800 3.202200 9.606600 11.00 63.5460 201 1 Cu 29 7.471800 1.067400 11.741400 11.00 63.5460 202 1 Cu 29 5.337000 3.202200 11.741400 11.00 63.5460 203 2 O 8 4.269600 0.000000 8.539200 6.00 15.9994 204 2 O 8 6.404400 2.134800 10.674000 6.00 15.9994 205 1 Cu 29 9.606600 1.067400 9.606600 11.00 63.5460 206 1 Cu 29 11.741400 3.202200 9.606600 11.00 63.5460 207 1 Cu 29 11.741400 1.067400 11.741400 11.00 63.5460 208 1 Cu 29 9.606600 3.202200 11.741400 11.00 63.5460 209 2 O 8 8.539200 0.000000 8.539200 6.00 15.9994 210 2 O 8 10.674000 2.134800 10.674000 6.00 15.9994 211 1 Cu 29 13.876200 1.067400 9.606600 11.00 63.5460 212 1 Cu 29 16.011000 3.202200 9.606600 11.00 63.5460 213 1 Cu 29 16.011000 1.067400 11.741400 11.00 63.5460 214 1 Cu 29 13.876200 3.202200 11.741400 11.00 63.5460 215 2 O 8 12.808800 0.000000 8.539200 6.00 15.9994 216 2 O 8 14.943600 2.134800 10.674000 6.00 15.9994 217 1 Cu 29 1.067400 5.337000 9.606600 11.00 63.5460 218 1 Cu 29 3.202200 7.471800 9.606600 11.00 63.5460 219 1 Cu 29 3.202200 5.337000 11.741400 11.00 63.5460 220 1 Cu 29 1.067400 7.471800 11.741400 11.00 63.5460 221 2 O 8 0.000000 4.269600 8.539200 6.00 15.9994 222 2 O 8 2.134800 6.404400 10.674000 6.00 15.9994 223 1 Cu 29 5.337000 5.337000 9.606600 11.00 63.5460 224 1 Cu 29 7.471800 7.471800 9.606600 11.00 63.5460 225 1 Cu 29 7.471800 5.337000 11.741400 11.00 63.5460 226 1 Cu 29 5.337000 7.471800 11.741400 11.00 63.5460 227 2 O 8 4.269600 4.269600 8.539200 6.00 15.9994 228 2 O 8 6.404400 6.404400 10.674000 6.00 15.9994 229 1 Cu 29 9.606600 5.337000 9.606600 11.00 63.5460 230 1 Cu 29 11.741400 7.471800 9.606600 11.00 63.5460 231 1 Cu 29 11.741400 5.337000 11.741400 11.00 63.5460 232 1 Cu 29 9.606600 7.471800 11.741400 11.00 63.5460 233 2 O 8 8.539200 4.269600 8.539200 6.00 15.9994 234 2 O 8 10.674000 6.404400 10.674000 6.00 15.9994 235 1 Cu 29 13.876200 5.337000 9.606600 11.00 63.5460 236 1 Cu 29 16.011000 7.471800 9.606600 11.00 63.5460 237 1 Cu 29 16.011000 5.337000 11.741400 11.00 63.5460 238 1 Cu 29 13.876200 7.471800 11.741400 11.00 63.5460 239 2 O 8 12.808800 4.269600 8.539200 6.00 15.9994 240 2 O 8 14.943600 6.404400 10.674000 6.00 15.9994 241 1 Cu 29 1.067400 9.606600 9.606600 11.00 63.5460 242 1 Cu 29 3.202200 11.741400 9.606600 11.00 63.5460 243 1 Cu 29 3.202200 9.606600 11.741400 11.00 63.5460 244 1 Cu 29 1.067400 11.741400 11.741400 11.00 63.5460 245 2 O 8 0.000000 8.539200 8.539200 6.00 15.9994 246 2 O 8 2.134800 10.674000 10.674000 6.00 15.9994 247 1 Cu 29 5.337000 9.606600 9.606600 11.00 63.5460 248 1 Cu 29 7.471800 11.741400 9.606600 11.00 63.5460 249 1 Cu 29 7.471800 9.606600 11.741400 11.00 63.5460 250 1 Cu 29 5.337000 11.741400 11.741400 11.00 63.5460 251 2 O 8 4.269600 8.539200 8.539200 6.00 15.9994 252 2 O 8 6.404400 10.674000 10.674000 6.00 15.9994 253 1 Cu 29 9.606600 9.606600 9.606600 11.00 63.5460 254 1 Cu 29 11.741400 11.741400 9.606600 11.00 63.5460 255 1 Cu 29 11.741400 9.606600 11.741400 11.00 63.5460 256 1 Cu 29 9.606600 11.741400 11.741400 11.00 63.5460 257 2 O 8 8.539200 8.539200 8.539200 6.00 15.9994 258 2 O 8 10.674000 10.674000 10.674000 6.00 15.9994 259 1 Cu 29 13.876200 9.606600 9.606600 11.00 63.5460 260 1 Cu 29 16.011000 11.741400 9.606600 11.00 63.5460 261 1 Cu 29 16.011000 9.606600 11.741400 11.00 63.5460 262 1 Cu 29 13.876200 11.741400 11.741400 11.00 63.5460 263 2 O 8 12.808800 8.539200 8.539200 6.00 15.9994 264 2 O 8 14.943600 10.674000 10.674000 6.00 15.9994 265 1 Cu 29 1.067400 13.876200 9.606600 11.00 63.5460 266 1 Cu 29 3.202200 16.011000 9.606600 11.00 63.5460 267 1 Cu 29 3.202200 13.876200 11.741400 11.00 63.5460 268 1 Cu 29 1.067400 16.011000 11.741400 11.00 63.5460 269 2 O 8 0.000000 12.808800 8.539200 6.00 15.9994 270 2 O 8 2.134800 14.943600 10.674000 6.00 15.9994 271 1 Cu 29 5.337000 13.876200 9.606600 11.00 63.5460 272 1 Cu 29 7.471800 16.011000 9.606600 11.00 63.5460 273 1 Cu 29 7.471800 13.876200 11.741400 11.00 63.5460 274 1 Cu 29 5.337000 16.011000 11.741400 11.00 63.5460 275 2 O 8 4.269600 12.808800 8.539200 6.00 15.9994 276 2 O 8 6.404400 14.943600 10.674000 6.00 15.9994 277 1 Cu 29 9.606600 13.876200 9.606600 11.00 63.5460 278 1 Cu 29 11.741400 16.011000 9.606600 11.00 63.5460 279 1 Cu 29 11.741400 13.876200 11.741400 11.00 63.5460 280 1 Cu 29 9.606600 16.011000 11.741400 11.00 63.5460 281 2 O 8 8.539200 12.808800 8.539200 6.00 15.9994 282 2 O 8 10.674000 14.943600 10.674000 6.00 15.9994 283 1 Cu 29 13.876200 13.876200 9.606600 11.00 63.5460 284 1 Cu 29 16.011000 16.011000 9.606600 11.00 63.5460 285 1 Cu 29 16.011000 13.876200 11.741400 11.00 63.5460 286 1 Cu 29 13.876200 16.011000 11.741400 11.00 63.5460 287 2 O 8 12.808800 12.808800 8.539200 6.00 15.9994 288 2 O 8 14.943600 14.943600 10.674000 6.00 15.9994 289 1 Cu 29 1.067400 1.067400 13.876200 11.00 63.5460 290 1 Cu 29 3.202200 3.202200 13.876200 11.00 63.5460 291 1 Cu 29 3.202200 1.067400 16.011000 11.00 63.5460 292 1 Cu 29 1.067400 3.202200 16.011000 11.00 63.5460 293 2 O 8 0.000000 0.000000 12.808800 6.00 15.9994 294 2 O 8 2.134800 2.134800 14.943600 6.00 15.9994 295 1 Cu 29 5.337000 1.067400 13.876200 11.00 63.5460 296 1 Cu 29 7.471800 3.202200 13.876200 11.00 63.5460 297 1 Cu 29 7.471800 1.067400 16.011000 11.00 63.5460 298 1 Cu 29 5.337000 3.202200 16.011000 11.00 63.5460 299 2 O 8 4.269600 0.000000 12.808800 6.00 15.9994 300 2 O 8 6.404400 2.134800 14.943600 6.00 15.9994 301 1 Cu 29 9.606600 1.067400 13.876200 11.00 63.5460 302 1 Cu 29 11.741400 3.202200 13.876200 11.00 63.5460 303 1 Cu 29 11.741400 1.067400 16.011000 11.00 63.5460 304 1 Cu 29 9.606600 3.202200 16.011000 11.00 63.5460 305 2 O 8 8.539200 0.000000 12.808800 6.00 15.9994 306 2 O 8 10.674000 2.134800 14.943600 6.00 15.9994 307 1 Cu 29 13.876200 1.067400 13.876200 11.00 63.5460 308 1 Cu 29 16.011000 3.202200 13.876200 11.00 63.5460 309 1 Cu 29 16.011000 1.067400 16.011000 11.00 63.5460 310 1 Cu 29 13.876200 3.202200 16.011000 11.00 63.5460 311 2 O 8 12.808800 0.000000 12.808800 6.00 15.9994 312 2 O 8 14.943600 2.134800 14.943600 6.00 15.9994 313 1 Cu 29 1.067400 5.337000 13.876200 11.00 63.5460 314 1 Cu 29 3.202200 7.471800 13.876200 11.00 63.5460 315 1 Cu 29 3.202200 5.337000 16.011000 11.00 63.5460 316 1 Cu 29 1.067400 7.471800 16.011000 11.00 63.5460 317 2 O 8 0.000000 4.269600 12.808800 6.00 15.9994 318 2 O 8 2.134800 6.404400 14.943600 6.00 15.9994 319 1 Cu 29 5.337000 5.337000 13.876200 11.00 63.5460 320 1 Cu 29 7.471800 7.471800 13.876200 11.00 63.5460 321 1 Cu 29 7.471800 5.337000 16.011000 11.00 63.5460 322 1 Cu 29 5.337000 7.471800 16.011000 11.00 63.5460 323 2 O 8 4.269600 4.269600 12.808800 6.00 15.9994 324 2 O 8 6.404400 6.404400 14.943600 6.00 15.9994 325 1 Cu 29 9.606600 5.337000 13.876200 11.00 63.5460 326 1 Cu 29 11.741400 7.471800 13.876200 11.00 63.5460 327 1 Cu 29 11.741400 5.337000 16.011000 11.00 63.5460 328 1 Cu 29 9.606600 7.471800 16.011000 11.00 63.5460 329 2 O 8 8.539200 4.269600 12.808800 6.00 15.9994 330 2 O 8 10.674000 6.404400 14.943600 6.00 15.9994 331 1 Cu 29 13.876200 5.337000 13.876200 11.00 63.5460 332 1 Cu 29 16.011000 7.471800 13.876200 11.00 63.5460 333 1 Cu 29 16.011000 5.337000 16.011000 11.00 63.5460 334 1 Cu 29 13.876200 7.471800 16.011000 11.00 63.5460 335 2 O 8 12.808800 4.269600 12.808800 6.00 15.9994 336 2 O 8 14.943600 6.404400 14.943600 6.00 15.9994 337 1 Cu 29 1.067400 9.606600 13.876200 11.00 63.5460 338 1 Cu 29 3.202200 11.741400 13.876200 11.00 63.5460 339 1 Cu 29 3.202200 9.606600 16.011000 11.00 63.5460 340 1 Cu 29 1.067400 11.741400 16.011000 11.00 63.5460 341 2 O 8 0.000000 8.539200 12.808800 6.00 15.9994 342 2 O 8 2.134800 10.674000 14.943600 6.00 15.9994 343 1 Cu 29 5.337000 9.606600 13.876200 11.00 63.5460 344 1 Cu 29 7.471800 11.741400 13.876200 11.00 63.5460 345 1 Cu 29 7.471800 9.606600 16.011000 11.00 63.5460 346 1 Cu 29 5.337000 11.741400 16.011000 11.00 63.5460 347 2 O 8 4.269600 8.539200 12.808800 6.00 15.9994 348 2 O 8 6.404400 10.674000 14.943600 6.00 15.9994 349 1 Cu 29 9.606600 9.606600 13.876200 11.00 63.5460 350 1 Cu 29 11.741400 11.741400 13.876200 11.00 63.5460 351 1 Cu 29 11.741400 9.606600 16.011000 11.00 63.5460 352 1 Cu 29 9.606600 11.741400 16.011000 11.00 63.5460 353 2 O 8 8.539200 8.539200 12.808800 6.00 15.9994 354 2 O 8 10.674000 10.674000 14.943600 6.00 15.9994 355 1 Cu 29 13.876200 9.606600 13.876200 11.00 63.5460 356 1 Cu 29 16.011000 11.741400 13.876200 11.00 63.5460 357 1 Cu 29 16.011000 9.606600 16.011000 11.00 63.5460 358 1 Cu 29 13.876200 11.741400 16.011000 11.00 63.5460 359 2 O 8 12.808800 8.539200 12.808800 6.00 15.9994 360 2 O 8 14.943600 10.674000 14.943600 6.00 15.9994 361 1 Cu 29 1.067400 13.876200 13.876200 11.00 63.5460 362 1 Cu 29 3.202200 16.011000 13.876200 11.00 63.5460 363 1 Cu 29 3.202200 13.876200 16.011000 11.00 63.5460 364 1 Cu 29 1.067400 16.011000 16.011000 11.00 63.5460 365 2 O 8 0.000000 12.808800 12.808800 6.00 15.9994 366 2 O 8 2.134800 14.943600 14.943600 6.00 15.9994 367 1 Cu 29 5.337000 13.876200 13.876200 11.00 63.5460 368 1 Cu 29 7.471800 16.011000 13.876200 11.00 63.5460 369 1 Cu 29 7.471800 13.876200 16.011000 11.00 63.5460 370 1 Cu 29 5.337000 16.011000 16.011000 11.00 63.5460 371 2 O 8 4.269600 12.808800 12.808800 6.00 15.9994 372 2 O 8 6.404400 14.943600 14.943600 6.00 15.9994 373 1 Cu 29 9.606600 13.876200 13.876200 11.00 63.5460 374 1 Cu 29 11.741400 16.011000 13.876200 11.00 63.5460 375 1 Cu 29 11.741400 13.876200 16.011000 11.00 63.5460 376 1 Cu 29 9.606600 16.011000 16.011000 11.00 63.5460 377 2 O 8 8.539200 12.808800 12.808800 6.00 15.9994 378 2 O 8 10.674000 14.943600 14.943600 6.00 15.9994 379 1 Cu 29 13.876200 13.876200 13.876200 11.00 63.5460 380 1 Cu 29 16.011000 16.011000 13.876200 11.00 63.5460 381 1 Cu 29 16.011000 13.876200 16.011000 11.00 63.5460 382 1 Cu 29 13.876200 16.011000 16.011000 11.00 63.5460 383 2 O 8 12.808800 12.808800 12.808800 6.00 15.9994 384 2 O 8 14.943600 14.943600 14.943600 6.00 15.9994 SCF PARAMETERS Density guess: RESTART -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3336E-02 Volume (a.u.^3) 33615.3897 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 2 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1945E-01 Volume (a.u.^3) 33615.3897 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 3 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.9006E-01 Volume (a.u.^3) 33615.3897 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 4 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5252 Volume (a.u.^3) 33615.3897 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 19 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 19 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 19 RS_GRID| Distribution Average Max Min RS_GRID| Planes 68.0 68 68 RS_GRID| Distribution Average Max Min RS_GRID| Planes 68.0 68 68 RS_GRID| Distribution Average Max Min RS_GRID| Planes 58.0 58 58 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 CELL_OPT| Pressure tolerance [bar]: 100.0 CELL_OPT| Keep angles between the cell vectors: NO CELL_OPT| Keep cell symmetry: NO CELL_OPT| Constraint: NONE BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: NO BFGS| Restart Hessian: NO BFGS| Trust radius: 0.189 ******************************************************************************* *** STARTING CELL OPTIMIZATION *** *** BFGS *** ******************************************************************************* CELL| Volume [angstrom^3]: 4981.287 CELL| Vector a [angstrom]: 17.078 0.000 0.000 |a| = 17.078 CELL| Vector b [angstrom]: 0.000 17.078 0.000 |b| = 17.078 CELL| Vector c [angstrom]: 0.000 0.000 17.078 |c| = 17.078 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: YES Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Extrapolation method: initial_guess *** WARNING in qs_initial_guess.F:263 :: User requested to restart the *** *** wavefunction from the file named: Cu2O-RESTART.wfn. This file does *** *** not exist. Please check the existence of the file or change properly *** *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues *** *** using ATOMIC GUESS. *** Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Cu Electronic structure Total number of core electrons 18.00 Total number of valence electrons 11.00 Total number of electrons 29.00 Multiplicity not specified S [ 2.00 2.00 2.00] 1.00 P [ 6.00 6.00] D 10.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 1.34628 -47.026614018559 2 18.7151 -34.210324963570 3 5.09582 -46.669499324698 4 0.374284 -47.674645733903 5 0.427710 -47.678202772581 6 0.222679 -47.687066085570 7 0.886961E-02 -47.690485224550 8 0.122938 -47.689443403488 9 0.163195E-02 -47.690623675365 10 0.461023E-02 -47.690622278001 11 0.244097E-02 -47.690623427448 12 0.760967E-04 -47.690623875160 13 0.592769E-04 -47.690623875331 14 0.185543E-06 -47.690623875596 Energy components [Hartree] Total Energy :: -47.690623875596 Band Energy :: -1.733901985829 Kinetic Energy :: 70.782180775588 Potential Energy :: -118.472804651184 Virial (-V/T) :: 1.673765958509 Core Energy :: -88.493777294115 XC Energy :: -7.514089005747 Coulomb Energy :: 48.317242424266 Total Pseudopotential Energy :: -159.367714000828 Local Pseudopotential Energy :: -110.592889348310 Nonlocal Pseudopotential Energy :: -48.774824652518 Confinement :: 0.917559311252 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.138206 -3.760775 1 2 10.000 -0.159570 -4.342110 Total Electron Density at R=0: 0.000061 Guess for atomic kind: O Electronic structure Total number of core electrons 2.00 Total number of valence electrons 6.00 Total number of electrons 8.00 Multiplicity not specified S [ 2.00] 2.00 P 4.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 1.67054 -14.836051221656 2 2.12470 -14.897900780399 3 0.100150 -15.654295189160 4 0.189307E-01 -15.655828842238 5 0.464435E-02 -15.655882433232 6 0.259395E-02 -15.655884790195 7 0.516014E-04 -15.655885857622 8 0.157374E-05 -15.655885858066 9 0.783512E-06 -15.655885858066 Energy components [Hartree] Total Energy :: -15.655885858066 Band Energy :: -2.983129541149 Kinetic Energy :: 11.754767937471 Potential Energy :: -27.410653795537 Virial (-V/T) :: 2.331875366774 Core Energy :: -26.153524299614 XC Energy :: -3.157392735430 Coulomb Energy :: 13.655031176977 Total Pseudopotential Energy :: -37.943031004163 Local Pseudopotential Energy :: -39.220423834999 Nonlocal Pseudopotential Energy :: 1.277392830837 Confinement :: 0.347387670777 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.861523 -23.443221 1 1 4.000 -0.315021 -8.572160 Total Electron Density at R=0: 0.000093 Spin 1 Re-scaling the density matrix to get the right number of electrons for spin 1 # Electrons Trace(P) Scaling factor 1792 1792.000 1.000 Spin 2 Re-scaling the density matrix to get the right number of electrons for spin 2 # Electrons Trace(P) Scaling factor 1792 1792.000 1.000 SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 62.1 0.00203256 -14265.2908192281 -1.43E+04 2 OT DIIS 0.15E+00 13.8 0.00161921 -14277.2771252777 -1.20E+01 3 OT DIIS 0.15E+00 15.6 0.00082926 -14292.5202354304 -1.52E+01 4 OT DIIS 0.15E+00 13.6 0.00066697 -14300.8145674725 -8.29E+00 5 OT DIIS 0.15E+00 15.8 0.00056788 -14307.3679590238 -6.55E+00 6 OT DIIS 0.15E+00 13.8 0.00044188 -14315.2062725830 -7.84E+00 7 OT DIIS 0.15E+00 15.4 0.00038179 -14319.2103931766 -4.00E+00 8 OT DIIS 0.15E+00 13.4 0.00032963 -14322.5948851981 -3.38E+00 9 OT DIIS 0.15E+00 13.7 0.00030649 -14324.2416965266 -1.65E+00 10 OT DIIS 0.15E+00 15.8 0.00027126 -14327.0335557099 -2.79E+00 11 OT DIIS 0.15E+00 13.5 0.00025431 -14328.1756294720 -1.14E+00 12 OT DIIS 0.15E+00 15.6 0.00023397 -14329.2027211495 -1.03E+00 13 OT DIIS 0.15E+00 13.1 0.00023059 -14329.3588388565 -1.56E-01 14 OT DIIS 0.15E+00 14.5 0.00022042 -14329.9760336863 -6.17E-01 15 OT DIIS 0.15E+00 13.7 0.00020123 -14331.5393232885 -1.56E+00 16 OT DIIS 0.15E+00 13.2 0.00018804 -14332.4662796217 -9.27E-01 17 OT DIIS 0.15E+00 16.1 0.00015762 -14334.6839050668 -2.22E+00 18 OT DIIS 0.15E+00 13.4 0.00014731 -14335.3379326775 -6.54E-01 19 OT DIIS 0.15E+00 15.7 0.00014259 -14335.7860499177 -4.48E-01 20 OT DIIS 0.15E+00 13.6 0.00013346 -14336.2484324360 -4.62E-01 21 OT DIIS 0.15E+00 15.3 0.00011277 -14337.0715074018 -8.23E-01 22 OT DIIS 0.15E+00 13.3 0.00010849 -14337.2884558705 -2.17E-01 23 OT DIIS 0.15E+00 13.4 0.00009442 -14338.2430137438 -9.55E-01 24 OT DIIS 0.15E+00 15.5 0.00008961 -14338.4183088227 -1.75E-01 25 OT DIIS 0.15E+00 13.6 0.00008444 -14338.6681252876 -2.50E-01 26 OT DIIS 0.15E+00 15.7 0.00008347 -14338.6671311331 9.94E-04 27 OT DIIS 0.15E+00 14.2 0.00008103 -14338.7666864967 -9.96E-02 28 OT DIIS 0.15E+00 15.2 0.00007254 -14339.3465987063 -5.80E-01 29 OT DIIS 0.15E+00 13.3 0.00007024 -14339.4255404222 -7.89E-02 30 OT DIIS 0.15E+00 16.1 0.00006373 -14339.6001074071 -1.75E-01 31 OT DIIS 0.15E+00 13.9 0.00006230 -14339.6615977280 -6.15E-02 32 OT DIIS 0.15E+00 15.6 0.00005646 -14339.8426465440 -1.81E-01 33 OT DIIS 0.15E+00 13.1 0.00005828 -14339.8165770676 2.61E-02 34 OT DIIS 0.15E+00 15.0 0.00005454 -14339.8711186767 -5.45E-02 35 OT DIIS 0.15E+00 13.2 0.00005135 -14339.9989634811 -1.28E-01 36 OT DIIS 0.15E+00 13.4 0.00004984 -14340.0413313067 -4.24E-02 37 OT DIIS 0.15E+00 14.9 0.00004482 -14340.3062422300 -2.65E-01 38 OT DIIS 0.15E+00 13.3 0.00004348 -14340.3554647667 -4.92E-02 39 OT SD 0.15E+00 16.1 0.00003991 -14340.5219115886 -1.66E-01 40 OT DIIS 0.15E+00 13.2 0.00003943 -14340.5146903339 7.22E-03 41 OT DIIS 0.15E+00 16.5 0.00003601 -14340.5698315502 -5.51E-02 42 OT DIIS 0.15E+00 13.1 0.00003492 -14340.6944995019 -1.25E-01 43 OT SD 0.15E+00 15.2 0.00003507 -14340.6826331095 1.19E-02 44 OT DIIS 0.15E+00 13.1 0.00003469 -14340.6788604051 3.77E-03 45 OT DIIS 0.15E+00 15.2 0.00003104 -14340.7751137677 -9.63E-02 46 OT DIIS 0.15E+00 13.1 0.00003034 -14340.8147608398 -3.96E-02 47 OT DIIS 0.15E+00 14.4 0.00002905 -14340.8459096383 -3.11E-02 48 OT DIIS 0.15E+00 14.1 0.00002740 -14340.8597865970 -1.39E-02 49 OT DIIS 0.15E+00 13.2 0.00002639 -14340.8730086560 -1.32E-02 50 OT DIIS 0.15E+00 15.2 0.00002336 -14340.9516040932 -7.86E-02 51 OT DIIS 0.15E+00 13.2 0.00002265 -14340.9801228727 -2.85E-02 52 OT DIIS 0.15E+00 15.6 0.00002198 -14340.9934076666 -1.33E-02 53 OT DIIS 0.15E+00 13.1 0.00002033 -14341.0256286925 -3.22E-02 54 OT DIIS 0.15E+00 15.9 0.00002004 -14341.0308421663 -5.21E-03 55 OT DIIS 0.15E+00 13.2 0.00001819 -14341.0903540410 -5.95E-02 56 OT DIIS 0.15E+00 14.9 0.00001794 -14341.0880484261 2.31E-03 57 OT DIIS 0.15E+00 13.2 0.00001746 -14341.0844996629 3.55E-03 58 OT DIIS 0.15E+00 15.5 0.00001607 -14341.1004182221 -1.59E-02 59 OT DIIS 0.15E+00 13.3 0.00001484 -14341.1365564689 -3.61E-02 60 OT DIIS 0.15E+00 15.7 0.00001428 -14341.1404513855 -3.89E-03 61 OT DIIS 0.15E+00 13.2 0.00001370 -14341.1423965082 -1.95E-03 62 OT DIIS 0.15E+00 13.2 0.00001350 -14341.1457869697 -3.39E-03 63 OT DIIS 0.15E+00 16.8 0.00001293 -14341.1643364329 -1.85E-02 64 OT DIIS 0.15E+00 13.3 0.00001227 -14341.1749741356 -1.06E-02 65 OT DIIS 0.15E+00 15.5 0.00001206 -14341.1779819046 -3.01E-03 66 OT DIIS 0.15E+00 13.6 0.00001140 -14341.1875448694 -9.56E-03 67 OT DIIS 0.15E+00 15.6 0.00001119 -14341.1904295759 -2.88E-03 68 OT DIIS 0.15E+00 13.3 0.00001059 -14341.2023524217 -1.19E-02 69 OT DIIS 0.15E+00 15.5 0.00001050 -14341.2098144781 -7.46E-03 70 OT DIIS 0.15E+00 13.5 0.00001041 -14341.2106598854 -8.45E-04 71 OT DIIS 0.15E+00 13.2 0.00001009 -14341.2205244711 -9.86E-03 72 OT DIIS 0.15E+00 17.1 0.00000998 -14341.2255980802 -5.07E-03 73 OT DIIS 0.15E+00 13.3 0.00000957 -14341.2423780371 -1.68E-02 74 OT DIIS 0.15E+00 16.4 0.00000950 -14341.2447522648 -2.37E-03 75 OT DIIS 0.15E+00 13.5 0.00000940 -14341.2429859566 1.77E-03 76 OT DIIS 0.15E+00 15.4 0.00000912 -14341.2442278168 -1.24E-03 77 OT DIIS 0.15E+00 13.4 0.00000900 -14341.2443282446 -1.00E-04 78 OT DIIS 0.15E+00 15.6 0.00000882 -14341.2525612408 -8.23E-03 79 OT DIIS 0.15E+00 14.4 0.00000879 -14341.2545062380 -1.94E-03 80 OT DIIS 0.15E+00 16.5 0.00000876 -14341.2559057825 -1.40E-03 81 OT DIIS 0.15E+00 15.3 0.00000859 -14341.2662512810 -1.03E-02 82 OT DIIS 0.15E+00 15.4 0.00000850 -14341.2719639715 -5.71E-03 83 OT DIIS 0.15E+00 13.3 0.00000845 -14341.2722080017 -2.44E-04 84 OT DIIS 0.15E+00 16.2 0.00000837 -14341.2720609109 1.47E-04 85 OT DIIS 0.15E+00 13.3 0.00000819 -14341.2761677245 -4.11E-03 86 OT DIIS 0.15E+00 13.7 0.00000814 -14341.2770678879 -9.00E-04 87 OT DIIS 0.15E+00 15.3 0.00000794 -14341.2826793086 -5.61E-03 88 OT DIIS 0.15E+00 13.7 0.00000783 -14341.2866822269 -4.00E-03 89 OT DIIS 0.15E+00 15.9 0.00000776 -14341.2885367461 -1.85E-03 90 OT DIIS 0.15E+00 13.3 0.00000772 -14341.2887697975 -2.33E-04 91 OT DIIS 0.15E+00 16.1 0.00000755 -14341.2930216116 -4.25E-03 92 OT DIIS 0.15E+00 13.4 0.00000745 -14341.2982326228 -5.21E-03 93 OT DIIS 0.15E+00 15.5 0.00000733 -14341.3023991248 -4.17E-03 94 OT DIIS 0.15E+00 13.4 0.00000724 -14341.3055706318 -3.17E-03 95 OT DIIS 0.15E+00 16.0 0.00000706 -14341.3105796503 -5.01E-03 96 OT DIIS 0.15E+00 13.4 0.00000695 -14341.3138034376 -3.22E-03 97 OT DIIS 0.15E+00 15.7 0.00000680 -14341.3167506096 -2.95E-03 98 OT DIIS 0.15E+00 13.9 0.00000672 -14341.3188586949 -2.11E-03 99 OT DIIS 0.15E+00 14.3 0.00000671 -14341.3188331331 2.56E-05 100 OT DIIS 0.15E+00 13.9 0.00000662 -14341.3174541488 1.38E-03 Leaving inner SCF loop after reaching 100 steps. Electronic density on regular grids: -3583.9999892464 0.0000107536 Core density on regular grids: 3583.9999683979 -0.0000316021 Total charge density on r-space grids: -0.0000208484 Total charge density g-space grids: -0.0000208484 Overlap energy of the core charge distribution: 0.00002087376103 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7146.92752118953922 Hartree energy: 2741.28461020389568 Exchange-correlation energy: -2443.71158536280200 Dispersion energy: -3.41875817333537 DFT+U energy: 20.06518660494027 Total energy: -14341.31745414877878 *** WARNING in qs_scf.F:542 :: SCF run NOT converged *** Integrated absolute spin density : 0.0002083508 Ideal and single determinant S**2 : 0.000000 0.000000 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.381887 5.381887 0.236225 -0.000000 2 Cu 1 5.383540 5.383540 0.232920 0.000001 3 Cu 1 5.383981 5.383981 0.232039 0.000000 4 Cu 1 5.385993 5.385993 0.228015 0.000000 5 O 2 3.234366 3.234366 -0.468732 -0.000000 6 O 2 3.235786 3.235786 -0.471573 -0.000000 7 Cu 1 5.377893 5.377895 0.244212 -0.000002 8 Cu 1 5.382724 5.382726 0.234550 -0.000002 9 Cu 1 5.378781 5.378863 0.242356 -0.000082 10 Cu 1 5.378354 5.378356 0.243290 -0.000002 11 O 2 3.236466 3.236466 -0.472932 -0.000000 12 O 2 3.239216 3.239216 -0.478432 -0.000000 13 Cu 1 5.375493 5.375483 0.249024 0.000010 14 Cu 1 5.386891 5.386891 0.226218 -0.000000 15 Cu 1 5.381910 5.381910 0.236180 -0.000000 16 Cu 1 5.380369 5.380364 0.239267 0.000005 17 O 2 3.239200 3.239200 -0.478400 0.000000 18 O 2 3.237624 3.237624 -0.475248 -0.000000 19 Cu 1 5.381614 5.381614 0.236772 -0.000000 20 Cu 1 5.383764 5.383764 0.232472 0.000000 21 Cu 1 5.385025 5.385025 0.229951 0.000000 22 Cu 1 5.384922 5.384923 0.230155 -0.000000 23 O 2 3.237236 3.237236 -0.474472 -0.000000 24 O 2 3.233299 3.233299 -0.466598 0.000000 25 Cu 1 5.385643 5.385643 0.228715 0.000000 26 Cu 1 5.380937 5.380937 0.238126 0.000000 27 Cu 1 5.383497 5.383497 0.233006 0.000000 28 Cu 1 5.380280 5.380280 0.239441 -0.000000 29 O 2 3.232266 3.232266 -0.464532 -0.000000 30 O 2 3.236083 3.236083 -0.472166 0.000000 31 Cu 1 5.381966 5.381965 0.236069 0.000001 32 Cu 1 5.381827 5.381827 0.236345 0.000000 33 Cu 1 5.378365 5.378365 0.243270 -0.000000 34 Cu 1 5.382237 5.382237 0.235527 0.000000 35 O 2 3.236454 3.236454 -0.472908 -0.000000 36 O 2 3.239520 3.239520 -0.479039 -0.000000 37 Cu 1 5.381932 5.381932 0.236135 0.000000 38 Cu 1 5.386496 5.386497 0.227007 -0.000000 39 Cu 1 5.378679 5.378679 0.242643 -0.000000 40 Cu 1 5.380680 5.380680 0.238640 0.000000 41 O 2 3.238257 3.238257 -0.476515 -0.000000 42 O 2 3.236005 3.236005 -0.472009 0.000000 43 Cu 1 5.384672 5.384672 0.230656 -0.000000 44 Cu 1 5.387517 5.387517 0.224966 0.000000 45 Cu 1 5.386830 5.386830 0.226341 -0.000000 46 Cu 1 5.379106 5.379106 0.241787 -0.000000 47 O 2 3.232845 3.232845 -0.465690 0.000000 48 O 2 3.233675 3.233675 -0.467349 0.000000 49 Cu 1 5.384580 5.384580 0.230839 0.000000 50 Cu 1 5.378477 5.378477 0.243046 -0.000000 51 Cu 1 5.378144 5.378144 0.243711 0.000000 52 Cu 1 5.377232 5.377232 0.245537 0.000000 53 O 2 3.234369 3.234369 -0.468739 -0.000000 54 O 2 3.239203 3.239203 -0.478407 -0.000000 55 Cu 1 5.380329 5.380329 0.239342 -0.000000 56 Cu 1 5.380136 5.380135 0.239729 0.000001 57 Cu 1 5.373962 5.373962 0.252076 0.000000 58 Cu 1 5.384369 5.384368 0.231263 0.000000 59 O 2 3.239057 3.239057 -0.478114 -0.000000 60 O 2 3.240558 3.240558 -0.481116 0.000000 61 Cu 1 5.384209 5.384209 0.231582 -0.000000 62 Cu 1 5.381417 5.381417 0.237167 -0.000000 63 Cu 1 5.377341 5.377340 0.245319 0.000000 64 Cu 1 5.380076 5.380075 0.239849 0.000000 65 O 2 3.239799 3.239799 -0.479598 0.000000 66 O 2 3.239190 3.239190 -0.478379 -0.000000 67 Cu 1 5.385386 5.385386 0.229228 0.000000 68 Cu 1 5.380273 5.380273 0.239454 0.000000 69 Cu 1 5.378376 5.378376 0.243248 0.000000 70 Cu 1 5.380800 5.380800 0.238401 0.000000 71 O 2 3.234196 3.234196 -0.468392 0.000000 72 O 2 3.237944 3.237944 -0.475889 -0.000000 73 Cu 1 5.382023 5.382023 0.235954 0.000000 74 Cu 1 5.379140 5.379140 0.241721 0.000000 75 Cu 1 5.379293 5.379293 0.241414 0.000000 76 Cu 1 5.379722 5.379722 0.240556 0.000000 77 O 2 3.239407 3.239407 -0.478815 -0.000000 78 O 2 3.240443 3.240443 -0.480885 -0.000000 79 Cu 1 5.378557 5.378558 0.242885 -0.000000 80 Cu 1 5.380200 5.380190 0.239611 0.000010 81 Cu 1 5.379533 5.379534 0.240932 -0.000001 82 Cu 1 5.380635 5.380630 0.238735 0.000005 83 O 2 3.239830 3.239830 -0.479660 0.000000 84 O 2 3.241685 3.241684 -0.483369 0.000000 85 Cu 1 5.376519 5.376521 0.246960 -0.000001 86 Cu 1 5.382499 5.382500 0.235001 -0.000001 87 Cu 1 5.379375 5.379374 0.241251 0.000001 88 Cu 1 5.380068 5.380077 0.239856 -0.000009 89 O 2 3.240693 3.240693 -0.481386 -0.000000 90 O 2 3.239907 3.239908 -0.479815 -0.000001 91 Cu 1 5.381456 5.381456 0.237089 -0.000000 92 Cu 1 5.382999 5.382999 0.234002 0.000000 93 Cu 1 5.379918 5.379918 0.240165 -0.000000 94 Cu 1 5.377671 5.377670 0.244659 0.000000 95 O 2 3.240301 3.240301 -0.480602 0.000000 96 O 2 3.237804 3.237804 -0.475607 -0.000000 97 Cu 1 5.378779 5.378779 0.242442 0.000000 98 Cu 1 5.379830 5.379833 0.240337 -0.000003 99 Cu 1 5.380104 5.380106 0.239790 -0.000002 100 Cu 1 5.380364 5.380364 0.239272 0.000000 101 O 2 3.237985 3.237985 -0.475970 -0.000000 102 O 2 3.240450 3.240450 -0.480900 0.000000 103 Cu 1 5.379182 5.379179 0.241639 0.000003 104 Cu 1 5.377620 5.377623 0.244757 -0.000003 105 Cu 1 5.377356 5.377382 0.245263 -0.000026 106 Cu 1 5.378566 5.378547 0.242887 0.000020 107 O 2 3.240877 3.240877 -0.481754 0.000000 108 O 2 3.241082 3.241082 -0.482164 -0.000000 109 Cu 1 5.379466 5.379413 0.241121 0.000053 110 Cu 1 5.380613 5.380612 0.238775 0.000002 111 Cu 1 5.379658 5.379656 0.240687 0.000002 112 Cu 1 5.378771 5.378767 0.242462 0.000004 113 O 2 3.241898 3.241910 -0.483807 -0.000012 114 O 2 3.241289 3.241287 -0.482576 0.000001 115 Cu 1 5.377551 5.377550 0.244899 0.000000 116 Cu 1 5.383797 5.383797 0.232406 0.000000 117 Cu 1 5.381301 5.381301 0.237398 0.000000 118 Cu 1 5.379495 5.379496 0.241009 -0.000000 119 O 2 3.239634 3.239634 -0.479269 0.000000 120 O 2 3.238358 3.238358 -0.476715 -0.000000 121 Cu 1 5.379864 5.379864 0.240271 0.000000 122 Cu 1 5.378737 5.378737 0.242526 0.000000 123 Cu 1 5.378247 5.378246 0.243508 0.000001 124 Cu 1 5.381954 5.381954 0.236091 -0.000000 125 O 2 3.235198 3.235198 -0.470396 -0.000000 126 O 2 3.241251 3.241251 -0.482502 0.000000 127 Cu 1 5.379349 5.379351 0.241299 -0.000002 128 Cu 1 5.380141 5.380141 0.239719 -0.000000 129 Cu 1 5.379577 5.379578 0.240846 -0.000001 130 Cu 1 5.381582 5.381582 0.236837 0.000000 131 O 2 3.239196 3.239196 -0.478393 -0.000000 132 O 2 3.241872 3.241872 -0.483744 0.000000 133 Cu 1 5.380352 5.380352 0.239296 -0.000000 134 Cu 1 5.378960 5.378960 0.242081 0.000000 135 Cu 1 5.379224 5.379225 0.241551 -0.000001 136 Cu 1 5.375022 5.375022 0.249956 0.000000 137 O 2 3.240902 3.240902 -0.481804 -0.000000 138 O 2 3.239563 3.239563 -0.479127 -0.000000 139 Cu 1 5.383945 5.383945 0.232110 -0.000000 140 Cu 1 5.380125 5.380125 0.239751 -0.000000 141 Cu 1 5.380747 5.380747 0.238506 0.000000 142 Cu 1 5.379533 5.379533 0.240933 0.000000 143 O 2 3.238041 3.238041 -0.476083 0.000000 144 O 2 3.240218 3.240218 -0.480437 0.000000 145 Cu 1 5.379618 5.379618 0.240764 0.000000 146 Cu 1 5.377729 5.377729 0.244543 -0.000000 147 Cu 1 5.375346 5.375346 0.249307 0.000000 148 Cu 1 5.381382 5.381382 0.237236 0.000000 149 O 2 3.238640 3.238640 -0.477280 -0.000000 150 O 2 3.239348 3.239348 -0.478696 0.000000 151 Cu 1 5.380100 5.380100 0.239800 0.000000 152 Cu 1 5.376513 5.376512 0.246975 0.000000 153 Cu 1 5.380634 5.380634 0.238731 0.000000 154 Cu 1 5.382734 5.382735 0.234531 -0.000001 155 O 2 3.240808 3.240808 -0.481617 -0.000000 156 O 2 3.240186 3.240186 -0.480372 0.000000 157 Cu 1 5.382765 5.382765 0.234470 0.000000 158 Cu 1 5.377752 5.377751 0.244497 0.000000 159 Cu 1 5.377387 5.377387 0.245226 -0.000000 160 Cu 1 5.377277 5.377277 0.245446 0.000000 161 O 2 3.240413 3.240413 -0.480825 0.000000 162 O 2 3.240708 3.240708 -0.481417 -0.000000 163 Cu 1 5.381701 5.381701 0.236599 0.000000 164 Cu 1 5.377733 5.377733 0.244534 0.000000 165 Cu 1 5.378680 5.378680 0.242640 -0.000000 166 Cu 1 5.379727 5.379727 0.240545 0.000000 167 O 2 3.238009 3.238009 -0.476018 -0.000000 168 O 2 3.240536 3.240536 -0.481072 -0.000000 169 Cu 1 5.380547 5.380547 0.238907 0.000000 170 Cu 1 5.379449 5.379449 0.241103 -0.000000 171 Cu 1 5.377725 5.377726 0.244549 -0.000001 172 Cu 1 5.378643 5.378643 0.242714 -0.000000 173 O 2 3.241186 3.241186 -0.482371 -0.000000 174 O 2 3.242010 3.242010 -0.484021 0.000000 175 Cu 1 5.376868 5.376867 0.246265 0.000001 176 Cu 1 5.379793 5.379735 0.240472 0.000057 177 Cu 1 5.380358 5.380356 0.239286 0.000002 178 Cu 1 5.378635 5.378633 0.242732 0.000003 179 O 2 3.241667 3.241667 -0.483335 -0.000000 180 O 2 3.241860 3.241859 -0.483720 0.000001 181 Cu 1 5.379900 5.379910 0.240190 -0.000010 182 Cu 1 5.379538 5.379547 0.240915 -0.000009 183 Cu 1 5.380528 5.380527 0.238945 0.000002 184 Cu 1 5.378171 5.378186 0.243644 -0.000015 185 O 2 3.241249 3.241249 -0.482498 0.000000 186 O 2 3.241715 3.241714 -0.483429 0.000001 187 Cu 1 5.380115 5.380115 0.239770 0.000000 188 Cu 1 5.380775 5.380775 0.238449 0.000000 189 Cu 1 5.376571 5.376571 0.246858 -0.000000 190 Cu 1 5.377823 5.377823 0.244354 0.000000 191 O 2 3.241191 3.241191 -0.482381 0.000000 192 O 2 3.241390 3.241390 -0.482781 0.000000 193 Cu 1 5.378613 5.378613 0.242774 -0.000000 194 Cu 1 5.379427 5.379426 0.241147 0.000000 195 Cu 1 5.380314 5.380314 0.239372 0.000000 196 Cu 1 5.383085 5.383085 0.233830 0.000000 197 O 2 3.241090 3.241090 -0.482180 0.000000 198 O 2 3.239663 3.239663 -0.479327 -0.000000 199 Cu 1 5.379073 5.379074 0.241854 -0.000001 200 Cu 1 5.377889 5.377889 0.244221 -0.000000 201 Cu 1 5.378822 5.378822 0.242356 0.000000 202 Cu 1 5.380960 5.380960 0.238081 0.000000 203 O 2 3.241795 3.241795 -0.483591 0.000000 204 O 2 3.241546 3.241546 -0.483093 -0.000000 205 Cu 1 5.379139 5.379139 0.241722 0.000000 206 Cu 1 5.381201 5.381202 0.237597 -0.000001 207 Cu 1 5.379454 5.379454 0.241092 0.000000 208 Cu 1 5.380368 5.380368 0.239263 0.000000 209 O 2 3.242036 3.242036 -0.484072 -0.000000 210 O 2 3.241703 3.241703 -0.483406 0.000000 211 Cu 1 5.378774 5.378774 0.242452 -0.000000 212 Cu 1 5.381666 5.381666 0.236669 -0.000000 213 Cu 1 5.380080 5.380080 0.239840 0.000000 214 Cu 1 5.380538 5.380538 0.238924 0.000000 215 O 2 3.240689 3.240689 -0.481377 0.000000 216 O 2 3.239620 3.239620 -0.479239 -0.000000 217 Cu 1 5.381293 5.381293 0.237414 -0.000000 218 Cu 1 5.379434 5.379434 0.241132 -0.000000 219 Cu 1 5.380145 5.380145 0.239710 -0.000000 220 Cu 1 5.380113 5.380113 0.239775 -0.000000 221 O 2 3.240447 3.240447 -0.480893 -0.000000 222 O 2 3.240735 3.240735 -0.481469 0.000000 223 Cu 1 5.380328 5.380328 0.239344 0.000000 224 Cu 1 5.378073 5.378073 0.243854 0.000000 225 Cu 1 5.379366 5.379366 0.241268 -0.000000 226 Cu 1 5.377347 5.377346 0.245307 0.000000 227 O 2 3.242272 3.242271 -0.484543 0.000000 228 O 2 3.242180 3.242180 -0.484359 0.000000 229 Cu 1 5.379535 5.379535 0.240930 -0.000000 230 Cu 1 5.378444 5.378444 0.243113 0.000000 231 Cu 1 5.372303 5.372303 0.255393 0.000000 232 Cu 1 5.379530 5.379530 0.240941 -0.000000 233 O 2 3.242258 3.242258 -0.484517 -0.000000 234 O 2 3.241000 3.241000 -0.481999 0.000000 235 Cu 1 5.381068 5.381068 0.237864 0.000000 236 Cu 1 5.380033 5.380033 0.239933 0.000000 237 Cu 1 5.379002 5.379002 0.241997 0.000000 238 Cu 1 5.381623 5.381622 0.236755 0.000000 239 O 2 3.241175 3.241175 -0.482350 -0.000000 240 O 2 3.240418 3.240418 -0.480835 0.000000 241 Cu 1 5.376963 5.376963 0.246075 0.000000 242 Cu 1 5.378539 5.378539 0.242921 0.000000 243 Cu 1 5.379281 5.379280 0.241439 0.000001 244 Cu 1 5.378122 5.378122 0.243756 -0.000000 245 O 2 3.240352 3.240352 -0.480704 0.000000 246 O 2 3.239812 3.239812 -0.479624 0.000000 247 Cu 1 5.378529 5.378529 0.242942 -0.000000 248 Cu 1 5.376094 5.376094 0.247813 0.000000 249 Cu 1 5.378941 5.378942 0.242117 -0.000000 250 Cu 1 5.379593 5.379593 0.240814 0.000000 251 O 2 3.240509 3.240509 -0.481017 -0.000000 252 O 2 3.240920 3.240920 -0.481839 0.000000 253 Cu 1 5.382064 5.382064 0.235872 0.000000 254 Cu 1 5.379259 5.379259 0.241483 0.000000 255 Cu 1 5.375297 5.375297 0.249407 0.000000 256 Cu 1 5.377875 5.377875 0.244251 0.000000 257 O 2 3.241043 3.241043 -0.482086 0.000000 258 O 2 3.241579 3.241579 -0.483158 0.000000 259 Cu 1 5.379219 5.379219 0.241562 -0.000000 260 Cu 1 5.379005 5.379005 0.241990 0.000000 261 Cu 1 5.374200 5.374200 0.251600 -0.000000 262 Cu 1 5.379404 5.379404 0.241191 -0.000000 263 O 2 3.240375 3.240375 -0.480750 0.000000 264 O 2 3.239946 3.239946 -0.479891 0.000000 265 Cu 1 5.379139 5.379139 0.241722 0.000000 266 Cu 1 5.378562 5.378561 0.242877 0.000000 267 Cu 1 5.380198 5.380199 0.239603 -0.000000 268 Cu 1 5.380610 5.380610 0.238780 -0.000000 269 O 2 3.240729 3.240729 -0.481459 0.000000 270 O 2 3.241198 3.241198 -0.482396 0.000000 271 Cu 1 5.379447 5.379447 0.241106 -0.000001 272 Cu 1 5.378188 5.378187 0.243625 0.000000 273 Cu 1 5.380875 5.380875 0.238251 -0.000000 274 Cu 1 5.378192 5.378192 0.243615 0.000000 275 O 2 3.240827 3.240827 -0.481654 0.000000 276 O 2 3.241857 3.241857 -0.483714 0.000000 277 Cu 1 5.378249 5.378249 0.243503 0.000000 278 Cu 1 5.378971 5.378971 0.242058 0.000000 279 Cu 1 5.379593 5.379593 0.240814 -0.000000 280 Cu 1 5.377654 5.377654 0.244692 0.000000 281 O 2 3.240576 3.240576 -0.481153 0.000000 282 O 2 3.241222 3.241222 -0.482445 -0.000000 283 Cu 1 5.379204 5.379204 0.241591 0.000000 284 Cu 1 5.381221 5.381221 0.237557 -0.000000 285 Cu 1 5.379806 5.379806 0.240389 0.000000 286 Cu 1 5.378366 5.378366 0.243268 0.000000 287 O 2 3.241944 3.241944 -0.483888 0.000000 288 O 2 3.241133 3.241133 -0.482265 0.000000 289 Cu 1 5.382347 5.382347 0.235305 -0.000000 290 Cu 1 5.380632 5.380632 0.238736 -0.000000 291 Cu 1 5.384488 5.384488 0.231024 0.000000 292 Cu 1 5.383916 5.383916 0.232167 0.000000 293 O 2 3.238871 3.238871 -0.477742 -0.000000 294 O 2 3.234630 3.234630 -0.469259 0.000000 295 Cu 1 5.381916 5.381916 0.236169 -0.000000 296 Cu 1 5.380739 5.380739 0.238523 -0.000000 297 Cu 1 5.382726 5.382726 0.234548 -0.000001 298 Cu 1 5.380604 5.380604 0.238792 0.000000 299 O 2 3.240906 3.240906 -0.481811 0.000000 300 O 2 3.239166 3.239165 -0.478331 0.000000 301 Cu 1 5.377434 5.377434 0.245132 -0.000000 302 Cu 1 5.382029 5.382029 0.235941 0.000000 303 Cu 1 5.382714 5.382714 0.234571 -0.000000 304 Cu 1 5.381998 5.381998 0.236005 0.000000 305 O 2 3.241513 3.241514 -0.483027 -0.000000 306 O 2 3.238558 3.238558 -0.477116 0.000000 307 Cu 1 5.379413 5.379413 0.241174 -0.000000 308 Cu 1 5.385297 5.385297 0.229406 -0.000000 309 Cu 1 5.388297 5.388297 0.223405 0.000000 310 Cu 1 5.382420 5.382420 0.235159 -0.000000 311 O 2 3.239191 3.239191 -0.478382 0.000000 312 O 2 3.234762 3.234762 -0.469525 0.000000 313 Cu 1 5.384742 5.384742 0.230517 0.000000 314 Cu 1 5.382110 5.382111 0.235779 -0.000001 315 Cu 1 5.386090 5.386090 0.227820 0.000000 316 Cu 1 5.376968 5.376968 0.246064 0.000000 317 O 2 3.237962 3.237962 -0.475923 0.000000 318 O 2 3.237085 3.237085 -0.474171 -0.000000 319 Cu 1 5.381272 5.381272 0.237456 0.000000 320 Cu 1 5.378832 5.378832 0.242335 0.000000 321 Cu 1 5.380879 5.380879 0.238242 0.000000 322 Cu 1 5.382293 5.382293 0.235415 0.000000 323 O 2 3.240316 3.240316 -0.480633 0.000000 324 O 2 3.239725 3.239725 -0.479450 -0.000000 325 Cu 1 5.380497 5.380497 0.239005 0.000000 326 Cu 1 5.382724 5.382724 0.234552 0.000000 327 Cu 1 5.377283 5.377283 0.245434 -0.000000 328 Cu 1 5.382118 5.382118 0.235764 -0.000000 329 O 2 3.241503 3.241503 -0.483006 -0.000000 330 O 2 3.236946 3.236946 -0.473892 0.000000 331 Cu 1 5.384600 5.384600 0.230800 -0.000000 332 Cu 1 5.384123 5.384123 0.231755 -0.000000 333 Cu 1 5.388394 5.388394 0.223212 -0.000000 334 Cu 1 5.383266 5.383266 0.233468 0.000000 335 O 2 3.237188 3.237188 -0.474377 0.000000 336 O 2 3.234548 3.234548 -0.469096 0.000000 337 Cu 1 5.380895 5.380895 0.238210 0.000000 338 Cu 1 5.379461 5.379461 0.241077 0.000000 339 Cu 1 5.381553 5.381553 0.236894 0.000000 340 Cu 1 5.382497 5.382497 0.235006 0.000000 341 O 2 3.236743 3.236743 -0.473486 0.000000 342 O 2 3.240146 3.240146 -0.480292 -0.000000 343 Cu 1 5.380263 5.380264 0.239473 -0.000001 344 Cu 1 5.379637 5.379637 0.240726 -0.000000 345 Cu 1 5.378396 5.378396 0.243209 -0.000000 346 Cu 1 5.377183 5.377183 0.245634 -0.000000 347 O 2 3.240552 3.240552 -0.481103 0.000000 348 O 2 3.240498 3.240498 -0.480996 -0.000000 349 Cu 1 5.380362 5.380362 0.239275 -0.000000 350 Cu 1 5.381172 5.381172 0.237656 0.000000 351 Cu 1 5.375236 5.375236 0.249527 -0.000000 352 Cu 1 5.380300 5.380301 0.239399 -0.000000 353 O 2 3.241090 3.241090 -0.482181 -0.000000 354 O 2 3.239566 3.239566 -0.479131 0.000000 355 Cu 1 5.382658 5.382658 0.234685 -0.000000 356 Cu 1 5.381789 5.381789 0.236421 -0.000000 357 Cu 1 5.379149 5.379149 0.241702 0.000000 358 Cu 1 5.382003 5.382003 0.235995 0.000000 359 O 2 3.237331 3.237331 -0.474662 0.000000 360 O 2 3.237807 3.237807 -0.475613 0.000000 361 Cu 1 5.379736 5.379736 0.240529 0.000000 362 Cu 1 5.381024 5.381024 0.237951 0.000000 363 Cu 1 5.380928 5.380928 0.238145 0.000000 364 Cu 1 5.379582 5.379582 0.240836 0.000000 365 O 2 3.239737 3.239737 -0.479474 -0.000000 366 O 2 3.239271 3.239271 -0.478543 0.000000 367 Cu 1 5.378230 5.378230 0.243539 -0.000000 368 Cu 1 5.379607 5.379607 0.240786 -0.000000 369 Cu 1 5.381215 5.381215 0.237570 0.000000 370 Cu 1 5.377554 5.377554 0.244892 0.000000 371 O 2 3.241736 3.241736 -0.483472 -0.000000 372 O 2 3.241008 3.241008 -0.482016 -0.000000 373 Cu 1 5.375364 5.375364 0.249272 0.000000 374 Cu 1 5.380998 5.380998 0.238003 0.000000 375 Cu 1 5.381521 5.381521 0.236958 -0.000000 376 Cu 1 5.380491 5.380491 0.239018 -0.000000 377 O 2 3.240950 3.240950 -0.481900 -0.000000 378 O 2 3.239855 3.239855 -0.479709 -0.000000 379 Cu 1 5.380238 5.380238 0.239523 0.000000 380 Cu 1 5.382362 5.382362 0.235275 -0.000000 381 Cu 1 5.380709 5.380709 0.238583 0.000000 382 Cu 1 5.383089 5.383089 0.233821 -0.000000 383 O 2 3.240761 3.240761 -0.481521 0.000000 384 O 2 3.239109 3.239109 -0.478219 -0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.684 5.684 0.000 -0.367 2 Cu 1 11.000 5.684 5.684 -0.000 -0.368 3 Cu 1 11.000 5.683 5.683 0.000 -0.365 4 Cu 1 11.000 5.684 5.684 0.000 -0.368 5 O 2 6.000 2.635 2.635 -0.000 0.729 6 O 2 6.000 2.636 2.636 -0.000 0.728 7 Cu 1 11.000 5.682 5.682 -0.000 -0.364 8 Cu 1 11.000 5.680 5.680 -0.000 -0.360 9 Cu 1 11.000 5.682 5.682 -0.000 -0.364 10 Cu 1 11.000 5.682 5.682 0.000 -0.363 11 O 2 6.000 2.635 2.635 -0.000 0.729 12 O 2 6.000 2.636 2.636 -0.000 0.728 13 Cu 1 11.000 5.680 5.680 0.000 -0.360 14 Cu 1 11.000 5.683 5.683 -0.000 -0.365 15 Cu 1 11.000 5.683 5.683 -0.000 -0.365 16 Cu 1 11.000 5.683 5.683 0.000 -0.365 17 O 2 6.000 2.636 2.636 -0.000 0.728 18 O 2 6.000 2.636 2.636 -0.000 0.729 19 Cu 1 11.000 5.684 5.684 -0.000 -0.368 20 Cu 1 11.000 5.684 5.684 0.000 -0.368 21 Cu 1 11.000 5.682 5.682 0.000 -0.363 22 Cu 1 11.000 5.685 5.685 -0.000 -0.370 23 O 2 6.000 2.636 2.636 0.000 0.728 24 O 2 6.000 2.635 2.635 0.000 0.729 25 Cu 1 11.000 5.685 5.685 -0.000 -0.371 26 Cu 1 11.000 5.683 5.683 -0.000 -0.367 27 Cu 1 11.000 5.681 5.681 0.000 -0.362 28 Cu 1 11.000 5.683 5.683 -0.000 -0.365 29 O 2 6.000 2.635 2.635 -0.000 0.730 30 O 2 6.000 2.636 2.636 0.000 0.728 31 Cu 1 11.000 5.684 5.684 0.000 -0.367 32 Cu 1 11.000 5.683 5.683 -0.000 -0.366 33 Cu 1 11.000 5.682 5.682 -0.000 -0.364 34 Cu 1 11.000 5.682 5.682 -0.000 -0.364 35 O 2 6.000 2.636 2.636 0.000 0.729 36 O 2 6.000 2.636 2.636 -0.000 0.728 37 Cu 1 11.000 5.683 5.683 -0.000 -0.365 38 Cu 1 11.000 5.682 5.682 -0.000 -0.364 39 Cu 1 11.000 5.682 5.682 -0.000 -0.364 40 Cu 1 11.000 5.682 5.682 0.000 -0.364 41 O 2 6.000 2.636 2.636 0.000 0.728 42 O 2 6.000 2.635 2.635 0.000 0.729 43 Cu 1 11.000 5.683 5.683 0.000 -0.366 44 Cu 1 11.000 5.682 5.682 0.000 -0.363 45 Cu 1 11.000 5.684 5.684 0.000 -0.368 46 Cu 1 11.000 5.682 5.682 0.000 -0.365 47 O 2 6.000 2.635 2.635 0.000 0.730 48 O 2 6.000 2.636 2.636 0.000 0.729 49 Cu 1 11.000 5.681 5.681 0.000 -0.363 50 Cu 1 11.000 5.682 5.682 0.000 -0.364 51 Cu 1 11.000 5.682 5.682 -0.000 -0.364 52 Cu 1 11.000 5.681 5.681 0.000 -0.361 53 O 2 6.000 2.635 2.635 -0.000 0.729 54 O 2 6.000 2.636 2.636 -0.000 0.728 55 Cu 1 11.000 5.683 5.683 -0.000 -0.365 56 Cu 1 11.000 5.682 5.682 -0.000 -0.365 57 Cu 1 11.000 5.680 5.680 0.000 -0.361 58 Cu 1 11.000 5.682 5.682 -0.000 -0.364 59 O 2 6.000 2.636 2.636 -0.000 0.728 60 O 2 6.000 2.636 2.636 0.000 0.728 61 Cu 1 11.000 5.683 5.683 0.000 -0.365 62 Cu 1 11.000 5.683 5.683 0.000 -0.366 63 Cu 1 11.000 5.681 5.681 0.000 -0.361 64 Cu 1 11.000 5.682 5.682 0.000 -0.363 65 O 2 6.000 2.636 2.636 0.000 0.728 66 O 2 6.000 2.636 2.636 0.000 0.728 67 Cu 1 11.000 5.682 5.682 0.000 -0.364 68 Cu 1 11.000 5.683 5.683 0.000 -0.365 69 Cu 1 11.000 5.681 5.681 0.000 -0.362 70 Cu 1 11.000 5.682 5.682 -0.000 -0.365 71 O 2 6.000 2.635 2.635 0.000 0.729 72 O 2 6.000 2.636 2.636 0.000 0.728 73 Cu 1 11.000 5.683 5.683 -0.000 -0.366 74 Cu 1 11.000 5.682 5.682 0.000 -0.364 75 Cu 1 11.000 5.682 5.682 0.000 -0.365 76 Cu 1 11.000 5.682 5.682 0.000 -0.364 77 O 2 6.000 2.636 2.636 0.000 0.728 78 O 2 6.000 2.636 2.636 -0.000 0.727 79 Cu 1 11.000 5.682 5.682 0.000 -0.365 80 Cu 1 11.000 5.682 5.682 0.000 -0.364 81 Cu 1 11.000 5.682 5.682 0.000 -0.364 82 Cu 1 11.000 5.682 5.682 0.000 -0.364 83 O 2 6.000 2.636 2.636 0.000 0.728 84 O 2 6.000 2.636 2.636 0.000 0.727 85 Cu 1 11.000 5.680 5.680 -0.000 -0.360 86 Cu 1 11.000 5.683 5.683 0.000 -0.365 87 Cu 1 11.000 5.682 5.682 0.000 -0.364 88 Cu 1 11.000 5.681 5.681 -0.000 -0.363 89 O 2 6.000 2.636 2.636 0.000 0.728 90 O 2 6.000 2.636 2.636 -0.000 0.728 91 Cu 1 11.000 5.683 5.683 -0.000 -0.365 92 Cu 1 11.000 5.682 5.682 -0.000 -0.364 93 Cu 1 11.000 5.681 5.681 0.000 -0.362 94 Cu 1 11.000 5.681 5.681 -0.000 -0.361 95 O 2 6.000 2.636 2.636 0.000 0.727 96 O 2 6.000 2.636 2.636 -0.000 0.729 97 Cu 1 11.000 5.682 5.682 0.000 -0.364 98 Cu 1 11.000 5.682 5.682 0.000 -0.364 99 Cu 1 11.000 5.682 5.682 0.000 -0.365 100 Cu 1 11.000 5.683 5.683 0.000 -0.365 101 O 2 6.000 2.636 2.636 -0.000 0.729 102 O 2 6.000 2.636 2.636 0.000 0.727 103 Cu 1 11.000 5.682 5.682 -0.000 -0.364 104 Cu 1 11.000 5.680 5.680 0.000 -0.360 105 Cu 1 11.000 5.680 5.680 0.000 -0.361 106 Cu 1 11.000 5.682 5.682 -0.000 -0.364 107 O 2 6.000 2.636 2.636 0.000 0.728 108 O 2 6.000 2.636 2.636 -0.000 0.728 109 Cu 1 11.000 5.682 5.682 0.000 -0.364 110 Cu 1 11.000 5.682 5.682 -0.000 -0.365 111 Cu 1 11.000 5.682 5.682 0.000 -0.363 112 Cu 1 11.000 5.682 5.682 -0.000 -0.363 113 O 2 6.000 2.636 2.636 0.000 0.727 114 O 2 6.000 2.636 2.636 0.000 0.728 115 Cu 1 11.000 5.681 5.681 0.000 -0.362 116 Cu 1 11.000 5.683 5.683 0.000 -0.367 117 Cu 1 11.000 5.683 5.683 0.000 -0.366 118 Cu 1 11.000 5.682 5.682 0.000 -0.365 119 O 2 6.000 2.636 2.636 -0.000 0.728 120 O 2 6.000 2.636 2.636 -0.000 0.728 121 Cu 1 11.000 5.682 5.682 -0.000 -0.365 122 Cu 1 11.000 5.682 5.682 0.000 -0.365 123 Cu 1 11.000 5.682 5.682 -0.000 -0.364 124 Cu 1 11.000 5.682 5.682 0.000 -0.365 125 O 2 6.000 2.635 2.635 0.000 0.729 126 O 2 6.000 2.636 2.636 0.000 0.727 127 Cu 1 11.000 5.682 5.682 0.000 -0.364 128 Cu 1 11.000 5.683 5.683 0.000 -0.365 129 Cu 1 11.000 5.682 5.682 0.000 -0.364 130 Cu 1 11.000 5.682 5.682 0.000 -0.364 131 O 2 6.000 2.636 2.636 0.000 0.728 132 O 2 6.000 2.636 2.636 -0.000 0.727 133 Cu 1 11.000 5.681 5.681 -0.000 -0.362 134 Cu 1 11.000 5.680 5.680 0.000 -0.361 135 Cu 1 11.000 5.682 5.682 0.000 -0.365 136 Cu 1 11.000 5.680 5.680 -0.000 -0.360 137 O 2 6.000 2.636 2.636 -0.000 0.727 138 O 2 6.000 2.636 2.636 0.000 0.728 139 Cu 1 11.000 5.684 5.684 0.000 -0.367 140 Cu 1 11.000 5.682 5.682 -0.000 -0.364 141 Cu 1 11.000 5.683 5.683 0.000 -0.366 142 Cu 1 11.000 5.682 5.682 -0.000 -0.364 143 O 2 6.000 2.636 2.636 -0.000 0.728 144 O 2 6.000 2.636 2.636 0.000 0.728 145 Cu 1 11.000 5.680 5.680 -0.000 -0.361 146 Cu 1 11.000 5.681 5.681 0.000 -0.362 147 Cu 1 11.000 5.679 5.679 0.000 -0.358 148 Cu 1 11.000 5.681 5.681 0.000 -0.363 149 O 2 6.000 2.636 2.636 -0.000 0.728 150 O 2 6.000 2.636 2.636 0.000 0.728 151 Cu 1 11.000 5.681 5.681 0.000 -0.362 152 Cu 1 11.000 5.681 5.681 0.000 -0.363 153 Cu 1 11.000 5.682 5.682 0.000 -0.364 154 Cu 1 11.000 5.682 5.682 -0.000 -0.364 155 O 2 6.000 2.636 2.636 0.000 0.727 156 O 2 6.000 2.636 2.636 0.000 0.728 157 Cu 1 11.000 5.681 5.681 0.000 -0.363 158 Cu 1 11.000 5.682 5.682 0.000 -0.364 159 Cu 1 11.000 5.681 5.681 0.000 -0.362 160 Cu 1 11.000 5.681 5.681 0.000 -0.362 161 O 2 6.000 2.636 2.636 0.000 0.727 162 O 2 6.000 2.636 2.636 0.000 0.728 163 Cu 1 11.000 5.681 5.681 -0.000 -0.363 164 Cu 1 11.000 5.682 5.682 -0.000 -0.364 165 Cu 1 11.000 5.681 5.681 -0.000 -0.361 166 Cu 1 11.000 5.682 5.682 0.000 -0.364 167 O 2 6.000 2.636 2.636 0.000 0.728 168 O 2 6.000 2.636 2.636 -0.000 0.728 169 Cu 1 11.000 5.682 5.682 0.000 -0.364 170 Cu 1 11.000 5.682 5.682 0.000 -0.363 171 Cu 1 11.000 5.681 5.681 0.000 -0.363 172 Cu 1 11.000 5.682 5.682 0.000 -0.364 173 O 2 6.000 2.636 2.636 -0.000 0.727 174 O 2 6.000 2.636 2.636 0.000 0.727 175 Cu 1 11.000 5.682 5.682 -0.000 -0.364 176 Cu 1 11.000 5.682 5.682 0.000 -0.364 177 Cu 1 11.000 5.682 5.682 0.000 -0.364 178 Cu 1 11.000 5.682 5.682 -0.000 -0.363 179 O 2 6.000 2.636 2.636 -0.000 0.727 180 O 2 6.000 2.636 2.636 0.000 0.727 181 Cu 1 11.000 5.682 5.682 -0.000 -0.364 182 Cu 1 11.000 5.682 5.682 -0.000 -0.365 183 Cu 1 11.000 5.682 5.682 0.000 -0.363 184 Cu 1 11.000 5.682 5.682 -0.000 -0.364 185 O 2 6.000 2.636 2.636 0.000 0.727 186 O 2 6.000 2.636 2.636 0.000 0.727 187 Cu 1 11.000 5.682 5.682 -0.000 -0.364 188 Cu 1 11.000 5.683 5.683 0.000 -0.366 189 Cu 1 11.000 5.681 5.681 0.000 -0.361 190 Cu 1 11.000 5.680 5.680 0.000 -0.361 191 O 2 6.000 2.636 2.636 0.000 0.727 192 O 2 6.000 2.636 2.636 -0.000 0.727 193 Cu 1 11.000 5.682 5.682 0.000 -0.363 194 Cu 1 11.000 5.682 5.682 -0.000 -0.364 195 Cu 1 11.000 5.682 5.682 0.000 -0.364 196 Cu 1 11.000 5.683 5.683 0.000 -0.367 197 O 2 6.000 2.636 2.636 0.000 0.727 198 O 2 6.000 2.636 2.636 -0.000 0.728 199 Cu 1 11.000 5.682 5.682 0.000 -0.363 200 Cu 1 11.000 5.682 5.682 0.000 -0.363 201 Cu 1 11.000 5.682 5.682 0.000 -0.363 202 Cu 1 11.000 5.683 5.683 -0.000 -0.365 203 O 2 6.000 2.636 2.636 0.000 0.727 204 O 2 6.000 2.636 2.636 -0.000 0.728 205 Cu 1 11.000 5.682 5.682 0.000 -0.364 206 Cu 1 11.000 5.682 5.682 0.000 -0.364 207 Cu 1 11.000 5.682 5.682 -0.000 -0.365 208 Cu 1 11.000 5.682 5.682 -0.000 -0.364 209 O 2 6.000 2.636 2.636 0.000 0.727 210 O 2 6.000 2.636 2.636 -0.000 0.727 211 Cu 1 11.000 5.682 5.682 -0.000 -0.364 212 Cu 1 11.000 5.683 5.683 -0.000 -0.366 213 Cu 1 11.000 5.682 5.682 0.000 -0.365 214 Cu 1 11.000 5.682 5.682 -0.000 -0.363 215 O 2 6.000 2.636 2.636 -0.000 0.728 216 O 2 6.000 2.636 2.636 0.000 0.728 217 Cu 1 11.000 5.682 5.682 0.000 -0.364 218 Cu 1 11.000 5.682 5.682 0.000 -0.364 219 Cu 1 11.000 5.683 5.683 -0.000 -0.366 220 Cu 1 11.000 5.682 5.682 0.000 -0.364 221 O 2 6.000 2.636 2.636 -0.000 0.728 222 O 2 6.000 2.636 2.636 0.000 0.727 223 Cu 1 11.000 5.682 5.682 -0.000 -0.364 224 Cu 1 11.000 5.682 5.682 -0.000 -0.364 225 Cu 1 11.000 5.682 5.682 -0.000 -0.364 226 Cu 1 11.000 5.682 5.682 -0.000 -0.363 227 O 2 6.000 2.637 2.637 0.000 0.727 228 O 2 6.000 2.636 2.636 0.000 0.727 229 Cu 1 11.000 5.681 5.681 -0.000 -0.363 230 Cu 1 11.000 5.680 5.680 0.000 -0.359 231 Cu 1 11.000 5.678 5.678 -0.000 -0.357 232 Cu 1 11.000 5.682 5.682 -0.000 -0.364 233 O 2 6.000 2.636 2.636 -0.000 0.727 234 O 2 6.000 2.636 2.636 0.000 0.727 235 Cu 1 11.000 5.683 5.683 0.000 -0.365 236 Cu 1 11.000 5.682 5.682 0.000 -0.364 237 Cu 1 11.000 5.683 5.683 -0.000 -0.366 238 Cu 1 11.000 5.682 5.682 -0.000 -0.365 239 O 2 6.000 2.636 2.636 0.000 0.727 240 O 2 6.000 2.636 2.636 0.000 0.728 241 Cu 1 11.000 5.679 5.679 0.000 -0.359 242 Cu 1 11.000 5.682 5.682 -0.000 -0.363 243 Cu 1 11.000 5.681 5.681 -0.000 -0.362 244 Cu 1 11.000 5.681 5.681 -0.000 -0.363 245 O 2 6.000 2.636 2.636 0.000 0.728 246 O 2 6.000 2.636 2.636 0.000 0.728 247 Cu 1 11.000 5.681 5.681 0.000 -0.362 248 Cu 1 11.000 5.681 5.681 0.000 -0.362 249 Cu 1 11.000 5.681 5.681 0.000 -0.362 250 Cu 1 11.000 5.682 5.682 0.000 -0.365 251 O 2 6.000 2.636 2.636 -0.000 0.728 252 O 2 6.000 2.636 2.636 0.000 0.727 253 Cu 1 11.000 5.682 5.682 -0.000 -0.365 254 Cu 1 11.000 5.682 5.682 -0.000 -0.364 255 Cu 1 11.000 5.679 5.679 -0.000 -0.359 256 Cu 1 11.000 5.681 5.681 0.000 -0.363 257 O 2 6.000 2.636 2.636 0.000 0.727 258 O 2 6.000 2.636 2.636 0.000 0.727 259 Cu 1 11.000 5.680 5.680 -0.000 -0.360 260 Cu 1 11.000 5.681 5.681 -0.000 -0.363 261 Cu 1 11.000 5.679 5.679 0.000 -0.357 262 Cu 1 11.000 5.682 5.682 -0.000 -0.363 263 O 2 6.000 2.636 2.636 0.000 0.728 264 O 2 6.000 2.636 2.636 0.000 0.728 265 Cu 1 11.000 5.682 5.682 -0.000 -0.363 266 Cu 1 11.000 5.681 5.681 -0.000 -0.362 267 Cu 1 11.000 5.682 5.682 0.000 -0.365 268 Cu 1 11.000 5.682 5.682 0.000 -0.365 269 O 2 6.000 2.636 2.636 0.000 0.728 270 O 2 6.000 2.636 2.636 0.000 0.728 271 Cu 1 11.000 5.681 5.681 0.000 -0.363 272 Cu 1 11.000 5.682 5.682 -0.000 -0.364 273 Cu 1 11.000 5.681 5.681 -0.000 -0.362 274 Cu 1 11.000 5.681 5.681 0.000 -0.363 275 O 2 6.000 2.636 2.636 0.000 0.728 276 O 2 6.000 2.636 2.636 0.000 0.727 277 Cu 1 11.000 5.681 5.681 0.000 -0.362 278 Cu 1 11.000 5.680 5.680 0.000 -0.360 279 Cu 1 11.000 5.682 5.682 -0.000 -0.363 280 Cu 1 11.000 5.680 5.680 0.000 -0.361 281 O 2 6.000 2.636 2.636 0.000 0.728 282 O 2 6.000 2.636 2.636 -0.000 0.728 283 Cu 1 11.000 5.682 5.682 -0.000 -0.364 284 Cu 1 11.000 5.682 5.682 0.000 -0.364 285 Cu 1 11.000 5.682 5.682 -0.000 -0.364 286 Cu 1 11.000 5.680 5.680 0.000 -0.361 287 O 2 6.000 2.636 2.636 0.000 0.727 288 O 2 6.000 2.636 2.636 0.000 0.727 289 Cu 1 11.000 5.684 5.684 0.000 -0.367 290 Cu 1 11.000 5.683 5.683 -0.000 -0.367 291 Cu 1 11.000 5.678 5.678 0.000 -0.357 292 Cu 1 11.000 5.685 5.685 0.000 -0.370 293 O 2 6.000 2.636 2.636 -0.000 0.728 294 O 2 6.000 2.635 2.635 0.000 0.729 295 Cu 1 11.000 5.683 5.683 0.000 -0.366 296 Cu 1 11.000 5.682 5.682 0.000 -0.364 297 Cu 1 11.000 5.683 5.683 0.000 -0.366 298 Cu 1 11.000 5.683 5.683 0.000 -0.366 299 O 2 6.000 2.636 2.636 0.000 0.727 300 O 2 6.000 2.636 2.636 0.000 0.728 301 Cu 1 11.000 5.682 5.682 -0.000 -0.364 302 Cu 1 11.000 5.679 5.679 0.000 -0.358 303 Cu 1 11.000 5.682 5.682 0.000 -0.364 304 Cu 1 11.000 5.683 5.683 0.000 -0.366 305 O 2 6.000 2.636 2.636 -0.000 0.727 306 O 2 6.000 2.636 2.636 -0.000 0.728 307 Cu 1 11.000 5.682 5.682 0.000 -0.365 308 Cu 1 11.000 5.685 5.685 0.000 -0.370 309 Cu 1 11.000 5.683 5.683 0.000 -0.367 310 Cu 1 11.000 5.684 5.684 -0.000 -0.368 311 O 2 6.000 2.636 2.636 0.000 0.728 312 O 2 6.000 2.635 2.635 -0.000 0.729 313 Cu 1 11.000 5.684 5.684 0.000 -0.368 314 Cu 1 11.000 5.683 5.683 0.000 -0.366 315 Cu 1 11.000 5.684 5.684 -0.000 -0.367 316 Cu 1 11.000 5.681 5.681 0.000 -0.363 317 O 2 6.000 2.636 2.636 0.000 0.728 318 O 2 6.000 2.636 2.636 -0.000 0.728 319 Cu 1 11.000 5.683 5.683 -0.000 -0.366 320 Cu 1 11.000 5.682 5.682 -0.000 -0.365 321 Cu 1 11.000 5.683 5.683 -0.000 -0.366 322 Cu 1 11.000 5.683 5.683 -0.000 -0.366 323 O 2 6.000 2.636 2.636 0.000 0.727 324 O 2 6.000 2.636 2.636 -0.000 0.728 325 Cu 1 11.000 5.682 5.682 0.000 -0.365 326 Cu 1 11.000 5.680 5.680 0.000 -0.361 327 Cu 1 11.000 5.681 5.681 0.000 -0.361 328 Cu 1 11.000 5.683 5.683 0.000 -0.365 329 O 2 6.000 2.636 2.636 -0.000 0.727 330 O 2 6.000 2.636 2.636 0.000 0.729 331 Cu 1 11.000 5.682 5.682 0.000 -0.364 332 Cu 1 11.000 5.683 5.683 0.000 -0.366 333 Cu 1 11.000 5.686 5.686 -0.000 -0.371 334 Cu 1 11.000 5.684 5.684 0.000 -0.368 335 O 2 6.000 2.636 2.636 0.000 0.729 336 O 2 6.000 2.635 2.635 0.000 0.729 337 Cu 1 11.000 5.680 5.680 -0.000 -0.361 338 Cu 1 11.000 5.682 5.682 0.000 -0.364 339 Cu 1 11.000 5.683 5.683 -0.000 -0.366 340 Cu 1 11.000 5.683 5.683 0.000 -0.366 341 O 2 6.000 2.635 2.635 0.000 0.729 342 O 2 6.000 2.636 2.636 -0.000 0.728 343 Cu 1 11.000 5.682 5.682 0.000 -0.363 344 Cu 1 11.000 5.682 5.682 -0.000 -0.364 345 Cu 1 11.000 5.682 5.682 0.000 -0.365 346 Cu 1 11.000 5.680 5.680 0.000 -0.361 347 O 2 6.000 2.636 2.636 0.000 0.728 348 O 2 6.000 2.636 2.636 0.000 0.728 349 Cu 1 11.000 5.682 5.682 -0.000 -0.364 350 Cu 1 11.000 5.682 5.682 0.000 -0.363 351 Cu 1 11.000 5.681 5.681 -0.000 -0.361 352 Cu 1 11.000 5.682 5.682 0.000 -0.364 353 O 2 6.000 2.636 2.636 -0.000 0.728 354 O 2 6.000 2.636 2.636 0.000 0.728 355 Cu 1 11.000 5.681 5.681 0.000 -0.362 356 Cu 1 11.000 5.682 5.682 -0.000 -0.365 357 Cu 1 11.000 5.682 5.682 0.000 -0.364 358 Cu 1 11.000 5.683 5.683 -0.000 -0.367 359 O 2 6.000 2.635 2.635 -0.000 0.729 360 O 2 6.000 2.636 2.636 0.000 0.728 361 Cu 1 11.000 5.682 5.682 -0.000 -0.364 362 Cu 1 11.000 5.683 5.683 -0.000 -0.366 363 Cu 1 11.000 5.682 5.682 -0.000 -0.364 364 Cu 1 11.000 5.682 5.682 -0.000 -0.364 365 O 2 6.000 2.636 2.636 -0.000 0.728 366 O 2 6.000 2.636 2.636 0.000 0.728 367 Cu 1 11.000 5.682 5.682 -0.000 -0.364 368 Cu 1 11.000 5.682 5.682 0.000 -0.364 369 Cu 1 11.000 5.682 5.682 0.000 -0.364 370 Cu 1 11.000 5.681 5.681 -0.000 -0.362 371 O 2 6.000 2.636 2.636 -0.000 0.727 372 O 2 6.000 2.636 2.636 -0.000 0.727 373 Cu 1 11.000 5.680 5.680 -0.000 -0.360 374 Cu 1 11.000 5.682 5.682 0.000 -0.365 375 Cu 1 11.000 5.683 5.683 -0.000 -0.366 376 Cu 1 11.000 5.682 5.682 -0.000 -0.364 377 O 2 6.000 2.636 2.636 -0.000 0.728 378 O 2 6.000 2.636 2.636 -0.000 0.728 379 Cu 1 11.000 5.683 5.683 -0.000 -0.366 380 Cu 1 11.000 5.683 5.683 -0.000 -0.365 381 Cu 1 11.000 5.683 5.683 0.000 -0.366 382 Cu 1 11.000 5.683 5.683 0.000 -0.367 383 O 2 6.000 2.636 2.636 0.000 0.728 384 O 2 6.000 2.636 2.636 -0.000 0.728 Total Charge -0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.726 1 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.726 2 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.727 3 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.727 4 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.726 7 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.946 0.945 0.946 4.727 8 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.727 9 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.727 10 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.727 13 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.727 14 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.727 15 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.727 16 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.726 19 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.726 20 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.727 21 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.726 22 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.726 25 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.726 26 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.727 27 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.727 28 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.726 31 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.727 32 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.726 33 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.727 34 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.727 37 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.727 38 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.727 39 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.727 40 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.727 43 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.946 0.946 0.946 0.946 0.946 4.728 44 2 0.011 0.011 0.011 0.011 0.011 0.055 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.727 45 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.727 46 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.727 49 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.727 50 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.727 51 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.727 52 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.726 55 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.727 56 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.727 57 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.727 58 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.727 61 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.727 62 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.727 63 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.727 64 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.727 67 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.726 68 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.727 69 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.727 70 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.726 73 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.727 74 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.727 75 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.727 76 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.726 79 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.727 80 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.727 81 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.727 82 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.727 85 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.727 86 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.727 87 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.727 88 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.727 91 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.727 92 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.727 93 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.727 94 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.727 97 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.727 98 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.727 99 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.726 100 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.727 103 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.727 104 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.727 105 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.727 106 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.727 109 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.727 110 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.727 111 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.727 112 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.727 115 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.727 116 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.726 117 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.726 118 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.726 121 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.726 122 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.727 123 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.727 124 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.727 127 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.727 128 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.726 129 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.727 130 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.727 133 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.727 134 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.727 135 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.727 136 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.726 139 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.727 140 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.727 141 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.727 142 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.727 145 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.727 146 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.727 147 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.727 148 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.727 151 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.726 152 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.727 153 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.727 154 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.727 157 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.727 158 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.727 159 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.727 160 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.727 163 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.726 164 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.727 165 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.727 166 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.727 169 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.727 170 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.727 171 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.727 172 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.726 175 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.727 176 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.727 177 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.727 178 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.727 181 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.727 182 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.727 183 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.726 184 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.727 187 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.727 188 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.727 189 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.727 190 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.727 193 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.727 194 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.727 195 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.727 196 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.727 199 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.727 200 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.727 201 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.727 202 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.727 205 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.727 206 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.727 207 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.727 208 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.727 211 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.727 212 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.727 213 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.727 214 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.727 217 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.727 218 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.726 219 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.727 220 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.727 223 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.727 224 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.727 225 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.726 226 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.727 229 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.727 230 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.727 231 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.727 232 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.727 235 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.727 236 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.726 237 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.727 238 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.727 241 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.727 242 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.727 243 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.727 244 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.727 247 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.726 248 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.727 249 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.726 250 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.727 253 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.727 254 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.727 255 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.727 256 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.727 259 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.727 260 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.727 261 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.727 262 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.727 265 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.727 266 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.727 267 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.727 268 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.727 271 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.726 272 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.727 273 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.727 274 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.727 277 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.727 278 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.727 279 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.727 280 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.727 283 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.727 284 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.727 285 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.727 286 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.726 289 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.726 290 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.946 0.946 0.946 0.946 0.946 4.728 291 2 0.011 0.011 0.011 0.011 0.011 0.055 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.726 292 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.727 295 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.727 296 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.727 297 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.726 298 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.726 301 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.946 0.946 0.946 0.946 0.946 4.728 302 2 0.011 0.011 0.011 0.011 0.011 0.055 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.727 303 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.727 304 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.726 307 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.726 308 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.727 309 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.726 310 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.727 313 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.727 314 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.727 315 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.726 316 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.727 319 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.726 320 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.726 321 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.727 322 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.727 325 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.727 326 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.727 327 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.727 328 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.727 331 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.727 332 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.727 333 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.726 334 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.727 337 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.727 338 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.726 339 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.727 340 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.727 343 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.727 344 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.727 345 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.727 346 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.727 349 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.727 350 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.727 351 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.727 352 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.727 355 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.727 356 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.727 357 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.726 358 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.727 361 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.727 362 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.727 363 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.727 364 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.726 367 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.727 368 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.727 369 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.727 370 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.727 373 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.727 374 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.727 375 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.727 376 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.726 379 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.727 380 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.726 381 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.727 382 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.726 1 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.726 2 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.727 3 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.727 4 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.726 7 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.946 0.945 0.946 4.727 8 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.727 9 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.727 10 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.727 13 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.727 14 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.727 15 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.727 16 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.726 19 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.726 20 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.727 21 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.726 22 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.726 25 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.726 26 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.727 27 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.727 28 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.726 31 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.727 32 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.726 33 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.727 34 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.727 37 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.727 38 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.727 39 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.727 40 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.727 43 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.946 0.946 0.946 0.946 0.946 4.728 44 2 0.011 0.011 0.011 0.011 0.011 0.055 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.727 45 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.727 46 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.727 49 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.727 50 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.727 51 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.727 52 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.726 55 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.727 56 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.727 57 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.727 58 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.727 61 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.727 62 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.727 63 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.727 64 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.727 67 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.726 68 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.727 69 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.727 70 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.726 73 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.727 74 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.727 75 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.727 76 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.726 79 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.727 80 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.727 81 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.727 82 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.727 85 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.727 86 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.727 87 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.727 88 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.727 91 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.727 92 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.727 93 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.727 94 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.727 97 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.727 98 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.727 99 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.726 100 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.727 103 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.727 104 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.727 105 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.727 106 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.727 109 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.727 110 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.727 111 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.727 112 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.727 115 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.727 116 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.726 117 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.726 118 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.726 121 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.726 122 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.727 123 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.727 124 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.727 127 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.727 128 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.726 129 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.727 130 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.727 133 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.727 134 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.727 135 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.727 136 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.726 139 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.727 140 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.727 141 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.727 142 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.727 145 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.727 146 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.727 147 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.727 148 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.727 151 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.726 152 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.727 153 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.727 154 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.727 157 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.727 158 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.727 159 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.727 160 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.727 163 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.726 164 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.727 165 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.727 166 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.727 169 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.727 170 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.727 171 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.727 172 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.726 175 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.727 176 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.727 177 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.727 178 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.727 181 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.727 182 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.727 183 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.726 184 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.727 187 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.727 188 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.727 189 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.727 190 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.727 193 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.727 194 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.727 195 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.727 196 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.727 199 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.727 200 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.727 201 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.727 202 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.727 205 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.727 206 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.727 207 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.727 208 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.727 211 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.727 212 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.727 213 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.727 214 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.727 217 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.727 218 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.726 219 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.727 220 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.727 223 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.727 224 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.727 225 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.726 226 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.727 229 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.727 230 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.727 231 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.727 232 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.727 235 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.727 236 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.726 237 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.727 238 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.727 241 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.727 242 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.727 243 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.727 244 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.727 247 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.726 248 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.727 249 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.726 250 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.727 253 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.727 254 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.727 255 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.727 256 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.727 259 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.727 260 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.727 261 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.727 262 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.727 265 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.727 266 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.727 267 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.727 268 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.727 271 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.726 272 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.727 273 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.727 274 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.727 277 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.727 278 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.727 279 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.727 280 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.727 283 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.727 284 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.727 285 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.727 286 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.726 289 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.726 290 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.946 0.946 0.946 0.946 0.946 4.728 291 2 0.011 0.011 0.011 0.011 0.011 0.055 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.726 292 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.727 295 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.727 296 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.727 297 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.726 298 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.726 301 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.946 0.946 0.946 0.946 0.946 4.728 302 2 0.011 0.011 0.011 0.011 0.011 0.055 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.727 303 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.727 304 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.726 307 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.726 308 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.727 309 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.726 310 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.727 313 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.727 314 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.727 315 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.726 316 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.727 319 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.726 320 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.726 321 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.727 322 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.727 325 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.727 326 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.727 327 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.727 328 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.727 331 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.727 332 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.727 333 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.726 334 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.727 337 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.727 338 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.726 339 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.727 340 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.727 343 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.727 344 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.727 345 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.727 346 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.727 349 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.727 350 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.727 351 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.727 352 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.727 355 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.727 356 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.727 357 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.726 358 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.727 361 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.727 362 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.727 363 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.727 364 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.726 367 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.727 368 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.727 369 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.727 370 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.727 373 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.727 374 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.727 375 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.727 376 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.726 379 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.727 380 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.726 381 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.727 382 2 0.011 0.011 0.011 0.011 0.011 0.056 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14341.319703566037788 -------- Informations at step = 0 ------------ Optimization Method = BFGS Total Energy = -14341.3197035660 Internal Pressure [bar] = -36017.4673849886 Used time = 1523.283 --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 1 -------------------------- CELL| Volume [angstrom^3]: 4922.315 CELL| Vector a [angstrom]: 17.011 0.000 0.000 |a| = 17.011 CELL| Vector b [angstrom]: -0.000 17.011 0.000 |b| = 17.011 CELL| Vector c [angstrom]: 0.000 0.000 17.010 |c| = 17.010 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 604160 cutoff [a.u.] 66.67 count for grid 3: 409216 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2410112 PW_GRID| Information for grid number 5 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3296E-02 Volume (a.u.^3) 33217.4261 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 6 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1922E-01 Volume (a.u.^3) 33217.4261 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 7 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8900E-01 Volume (a.u.^3) 33217.4261 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 8 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5190 Volume (a.u.^3) 33217.4261 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 5 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 6 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 19 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 19 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 19 RS_GRID| Distribution Average Max Min RS_GRID| Planes 68.0 68 68 RS_GRID| Distribution Average Max Min RS_GRID| Planes 68.0 68 68 RS_GRID| Distribution Average Max Min RS_GRID| Planes 58.0 58 58 RS_GRID| Information for grid number 7 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 8 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 1.000000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 63.5 0.00005253 -14341.2803510005 -1.43E+04 2 OT DIIS 0.15E+00 15.6 0.00004427 -14341.2094425678 7.09E-02 3 OT DIIS 0.15E+00 14.4 0.00003134 -14341.0775836986 1.32E-01 4 OT DIIS 0.15E+00 16.2 0.00002596 -14341.0658505882 1.17E-02 5 OT DIIS 0.15E+00 15.7 0.00002254 -14341.1048560037 -3.90E-02 6 OT DIIS 0.15E+00 17.3 0.00002016 -14341.1466770429 -4.18E-02 7 OT DIIS 0.15E+00 15.8 0.00001850 -14341.1444207086 2.26E-03 8 OT DIIS 0.15E+00 17.2 0.00001708 -14341.1406441926 3.78E-03 9 OT DIIS 0.15E+00 15.4 0.00001589 -14341.1436141232 -2.97E-03 10 OT DIIS 0.15E+00 18.4 0.00001332 -14341.1567663582 -1.32E-02 11 OT DIIS 0.15E+00 18.1 0.00001178 -14341.1594273678 -2.66E-03 12 OT DIIS 0.15E+00 16.1 0.00000970 -14341.1561831556 3.24E-03 13 OT DIIS 0.15E+00 18.3 0.00000810 -14341.1542101767 1.97E-03 14 OT DIIS 0.15E+00 15.4 0.00000642 -14341.1622021631 -7.99E-03 15 OT DIIS 0.15E+00 17.9 0.00000552 -14341.1688133154 -6.61E-03 16 OT DIIS 0.15E+00 15.6 0.00000475 -14341.1714894410 -2.68E-03 17 OT DIIS 0.15E+00 17.7 0.00000424 -14341.1713360820 1.53E-04 18 OT DIIS 0.15E+00 16.2 0.00000358 -14341.1669634940 4.37E-03 19 OT DIIS 0.15E+00 16.2 0.00000283 -14341.1623662807 4.60E-03 20 OT DIIS 0.15E+00 17.4 0.00000237 -14341.1621195988 2.47E-04 21 OT DIIS 0.15E+00 15.7 0.00000193 -14341.1661913086 -4.07E-03 22 OT DIIS 0.15E+00 17.1 0.00000164 -14341.1688848461 -2.69E-03 23 OT DIIS 0.15E+00 15.5 0.00000135 -14341.1695623583 -6.78E-04 24 OT DIIS 0.15E+00 17.5 0.00000115 -14341.1685097658 1.05E-03 25 OT DIIS 0.15E+00 15.3 0.00000105 -14341.1677668949 7.43E-04 26 OT DIIS 0.15E+00 18.9 0.00000088 -14341.1674552002 3.12E-04 *** SCF run converged in 26 steps *** Electronic density on regular grids: -3583.9994512761 0.0005487239 Core density on regular grids: 3583.9999689340 -0.0000310660 Total charge density on r-space grids: 0.0005176579 Total charge density g-space grids: 0.0005176579 Overlap energy of the core charge distribution: 0.00002424098534 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7149.81359872077974 Hartree energy: 2739.48985311070192 Exchange-correlation energy: -2444.74862435606019 Dispersion energy: -3.45889820806109 DFT+U energy: 20.20104077624238 Total energy: -14341.16745520019322 Integrated absolute spin density : 0.0114625978 Ideal and single determinant S**2 : 0.000000 0.000036 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.379258 5.379252 0.241489 0.000006 2 Cu 1 5.379368 5.379366 0.241266 0.000002 3 Cu 1 5.379610 5.379641 0.240749 -0.000031 4 Cu 1 5.379346 5.379342 0.241311 0.000004 5 O 2 3.240988 3.240999 -0.481987 -0.000010 6 O 2 3.240945 3.240927 -0.481872 0.000018 7 Cu 1 5.379251 5.379239 0.241510 0.000012 8 Cu 1 5.379700 5.379717 0.240583 -0.000018 9 Cu 1 5.379549 5.379571 0.240880 -0.000021 10 Cu 1 5.379277 5.379265 0.241459 0.000012 11 O 2 3.241078 3.241094 -0.482172 -0.000016 12 O 2 3.241090 3.241096 -0.482186 -0.000005 13 Cu 1 5.379226 5.379196 0.241578 0.000030 14 Cu 1 5.379638 5.379667 0.240696 -0.000029 15 Cu 1 5.379402 5.379411 0.241187 -0.000010 16 Cu 1 5.379448 5.379432 0.241120 0.000016 17 O 2 3.241141 3.241130 -0.482271 0.000011 18 O 2 3.241084 3.241087 -0.482171 -0.000002 19 Cu 1 5.379272 5.379244 0.241484 0.000028 20 Cu 1 5.379612 5.379672 0.240716 -0.000060 21 Cu 1 5.379553 5.379546 0.240900 0.000007 22 Cu 1 5.379397 5.379372 0.241231 0.000024 23 O 2 3.240997 3.240994 -0.481991 0.000003 24 O 2 3.240943 3.240924 -0.481867 0.000019 25 Cu 1 5.379345 5.379355 0.241300 -0.000011 26 Cu 1 5.379584 5.379596 0.240821 -0.000012 27 Cu 1 5.379526 5.379510 0.240964 0.000016 28 Cu 1 5.379202 5.379175 0.241623 0.000028 29 O 2 3.240854 3.240840 -0.481694 0.000014 30 O 2 3.240981 3.240982 -0.481963 -0.000000 31 Cu 1 5.379503 5.379503 0.240993 -0.000000 32 Cu 1 5.379584 5.379609 0.240808 -0.000025 33 Cu 1 5.379339 5.379334 0.241327 0.000005 34 Cu 1 5.379447 5.379438 0.241114 0.000009 35 O 2 3.240968 3.240968 -0.481936 -0.000000 36 O 2 3.241065 3.241056 -0.482121 0.000010 37 Cu 1 5.379357 5.379349 0.241294 0.000009 38 Cu 1 5.379832 5.379873 0.240295 -0.000040 39 Cu 1 5.379328 5.379324 0.241348 0.000004 40 Cu 1 5.379406 5.379388 0.241205 0.000018 41 O 2 3.241093 3.241097 -0.482190 -0.000005 42 O 2 3.241103 3.241100 -0.482204 0.000003 43 Cu 1 5.379271 5.379247 0.241482 0.000024 44 Cu 1 5.379798 5.379797 0.240405 0.000001 45 Cu 1 5.379548 5.379530 0.240922 0.000018 46 Cu 1 5.379323 5.379314 0.241363 0.000010 47 O 2 3.240961 3.240964 -0.481925 -0.000003 48 O 2 3.241020 3.241056 -0.482076 -0.000036 49 Cu 1 5.379643 5.379673 0.240685 -0.000030 50 Cu 1 5.379103 5.379106 0.241791 -0.000002 51 Cu 1 5.379364 5.379338 0.241298 0.000026 52 Cu 1 5.379426 5.379412 0.241162 0.000014 53 O 2 3.241076 3.241072 -0.482147 0.000004 54 O 2 3.241058 3.241077 -0.482135 -0.000019 55 Cu 1 5.379640 5.379671 0.240689 -0.000032 56 Cu 1 5.379367 5.379375 0.241258 -0.000009 57 Cu 1 5.379211 5.379177 0.241612 0.000034 58 Cu 1 5.379628 5.379632 0.240740 -0.000003 59 O 2 3.241026 3.241024 -0.482049 0.000002 60 O 2 3.241114 3.241112 -0.482227 0.000002 61 Cu 1 5.379543 5.379545 0.240912 -0.000002 62 Cu 1 5.379694 5.379717 0.240589 -0.000023 63 Cu 1 5.379130 5.379096 0.241774 0.000034 64 Cu 1 5.379745 5.379761 0.240495 -0.000016 65 O 2 3.241081 3.241090 -0.482171 -0.000009 66 O 2 3.241195 3.241191 -0.482386 0.000003 67 Cu 1 5.379562 5.379571 0.240867 -0.000009 68 Cu 1 5.379495 5.379515 0.240990 -0.000019 69 Cu 1 5.379255 5.379230 0.241515 0.000024 70 Cu 1 5.379397 5.379382 0.241221 0.000015 71 O 2 3.241082 3.241093 -0.482174 -0.000011 72 O 2 3.241071 3.241073 -0.482143 -0.000002 73 Cu 1 5.379588 5.379615 0.240796 -0.000027 74 Cu 1 5.379231 5.379238 0.241531 -0.000007 75 Cu 1 5.379532 5.379531 0.240937 0.000000 76 Cu 1 5.379398 5.379381 0.241221 0.000017 77 O 2 3.241032 3.241023 -0.482056 0.000009 78 O 2 3.241072 3.241059 -0.482131 0.000013 79 Cu 1 5.379354 5.379341 0.241305 0.000012 80 Cu 1 5.379456 5.379480 0.241064 -0.000024 81 Cu 1 5.379347 5.379350 0.241303 -0.000003 82 Cu 1 5.379691 5.379681 0.240629 0.000010 83 O 2 3.241089 3.241092 -0.482182 -0.000003 84 O 2 3.241146 3.241146 -0.482291 0.000000 85 Cu 1 5.379256 5.379229 0.241515 0.000027 86 Cu 1 5.379534 5.379552 0.240914 -0.000018 87 Cu 1 5.379272 5.379272 0.241456 -0.000000 88 Cu 1 5.379675 5.379683 0.240642 -0.000008 89 O 2 3.241159 3.241156 -0.482315 0.000002 90 O 2 3.241138 3.241138 -0.482276 -0.000001 91 Cu 1 5.379482 5.379463 0.241055 0.000020 92 Cu 1 5.379490 5.379471 0.241039 0.000019 93 Cu 1 5.379447 5.379438 0.241115 0.000009 94 Cu 1 5.379489 5.379504 0.241007 -0.000016 95 O 2 3.241023 3.241024 -0.482047 -0.000002 96 O 2 3.241105 3.241110 -0.482215 -0.000006 97 Cu 1 5.379347 5.379344 0.241309 0.000003 98 Cu 1 5.379550 5.379551 0.240899 -0.000001 99 Cu 1 5.379443 5.379445 0.241112 -0.000002 100 Cu 1 5.379302 5.379313 0.241384 -0.000011 101 O 2 3.241052 3.241069 -0.482121 -0.000017 102 O 2 3.241019 3.241011 -0.482030 0.000009 103 Cu 1 5.379196 5.379176 0.241628 0.000020 104 Cu 1 5.379712 5.379736 0.240552 -0.000023 105 Cu 1 5.379489 5.379482 0.241029 0.000007 106 Cu 1 5.379515 5.379516 0.240969 -0.000001 107 O 2 3.241137 3.241134 -0.482271 0.000003 108 O 2 3.241197 3.241207 -0.482403 -0.000010 109 Cu 1 5.379241 5.379220 0.241539 0.000021 110 Cu 1 5.379585 5.379628 0.240788 -0.000043 111 Cu 1 5.379287 5.379278 0.241435 0.000009 112 Cu 1 5.379543 5.379537 0.240920 0.000006 113 O 2 3.241198 3.241188 -0.482386 0.000010 114 O 2 3.241139 3.241127 -0.482266 0.000012 115 Cu 1 5.379368 5.379363 0.241269 0.000005 116 Cu 1 5.379511 5.379510 0.240979 0.000001 117 Cu 1 5.379453 5.379450 0.241097 0.000003 118 Cu 1 5.379433 5.379434 0.241134 -0.000001 119 O 2 3.241079 3.241074 -0.482153 0.000005 120 O 2 3.241031 3.241037 -0.482067 -0.000006 121 Cu 1 5.379424 5.379452 0.241124 -0.000028 122 Cu 1 5.379459 5.379468 0.241073 -0.000009 123 Cu 1 5.379288 5.379273 0.241439 0.000014 124 Cu 1 5.379519 5.379504 0.240978 0.000015 125 O 2 3.240944 3.240954 -0.481898 -0.000010 126 O 2 3.241097 3.241087 -0.482185 0.000010 127 Cu 1 5.379484 5.379493 0.241023 -0.000010 128 Cu 1 5.379411 5.379435 0.241153 -0.000024 129 Cu 1 5.379277 5.379247 0.241476 0.000031 130 Cu 1 5.379690 5.379691 0.240619 -0.000001 131 O 2 3.241060 3.241075 -0.482134 -0.000015 132 O 2 3.241178 3.241178 -0.482356 0.000000 133 Cu 1 5.379533 5.379541 0.240926 -0.000009 134 Cu 1 5.379687 5.379715 0.240598 -0.000028 135 Cu 1 5.379206 5.379160 0.241634 0.000045 136 Cu 1 5.379211 5.379202 0.241588 0.000009 137 O 2 3.241195 3.241184 -0.482379 0.000011 138 O 2 3.241155 3.241178 -0.482333 -0.000022 139 Cu 1 5.379316 5.379321 0.241363 -0.000006 140 Cu 1 5.379584 5.379611 0.240805 -0.000026 141 Cu 1 5.379446 5.379422 0.241132 0.000024 142 Cu 1 5.379470 5.379455 0.241076 0.000015 143 O 2 3.241009 3.241004 -0.482013 0.000005 144 O 2 3.241095 3.241098 -0.482193 -0.000003 145 Cu 1 5.379622 5.379674 0.240704 -0.000052 146 Cu 1 5.379437 5.379435 0.241128 0.000003 147 Cu 1 5.379176 5.379118 0.241706 0.000058 148 Cu 1 5.379604 5.379605 0.240791 -0.000001 149 O 2 3.241102 3.241077 -0.482179 0.000025 150 O 2 3.241247 3.241258 -0.482506 -0.000011 151 Cu 1 5.379522 5.379562 0.240916 -0.000039 152 Cu 1 5.379211 5.379193 0.241595 0.000018 153 Cu 1 5.379311 5.379263 0.241426 0.000047 154 Cu 1 5.379702 5.379734 0.240563 -0.000032 155 O 2 3.241157 3.241143 -0.482300 0.000014 156 O 2 3.241150 3.241156 -0.482306 -0.000006 157 Cu 1 5.379767 5.379803 0.240430 -0.000036 158 Cu 1 5.379396 5.379391 0.241213 0.000005 159 Cu 1 5.379124 5.379058 0.241818 0.000065 160 Cu 1 5.379319 5.379360 0.241321 -0.000041 161 O 2 3.241162 3.241156 -0.482318 0.000006 162 O 2 3.241146 3.241144 -0.482290 0.000002 163 Cu 1 5.379601 5.379650 0.240749 -0.000049 164 Cu 1 5.379289 5.379295 0.241416 -0.000006 165 Cu 1 5.379259 5.379191 0.241550 0.000068 166 Cu 1 5.379394 5.379408 0.241198 -0.000014 167 O 2 3.241132 3.241110 -0.482241 0.000022 168 O 2 3.241166 3.241165 -0.482331 0.000001 169 Cu 1 5.379664 5.379687 0.240649 -0.000023 170 Cu 1 5.379514 5.379511 0.240975 0.000004 171 Cu 1 5.379163 5.379129 0.241708 0.000034 172 Cu 1 5.379533 5.379549 0.240919 -0.000016 173 O 2 3.241163 3.241163 -0.482326 0.000000 174 O 2 3.241159 3.241169 -0.482328 -0.000010 175 Cu 1 5.379254 5.379257 0.241488 -0.000003 176 Cu 1 5.379439 5.379436 0.241126 0.000003 177 Cu 1 5.379440 5.379424 0.241136 0.000016 178 Cu 1 5.379782 5.379806 0.240412 -0.000025 179 O 2 3.241157 3.241151 -0.482308 0.000006 180 O 2 3.241151 3.241152 -0.482302 -0.000001 181 Cu 1 5.379472 5.379464 0.241064 0.000009 182 Cu 1 5.379454 5.379450 0.241096 0.000004 183 Cu 1 5.379471 5.379451 0.241078 0.000021 184 Cu 1 5.379273 5.379305 0.241421 -0.000032 185 O 2 3.241139 3.241148 -0.482287 -0.000009 186 O 2 3.241168 3.241159 -0.482327 0.000010 187 Cu 1 5.379729 5.379744 0.240526 -0.000015 188 Cu 1 5.379387 5.379390 0.241223 -0.000003 189 Cu 1 5.379208 5.379168 0.241624 0.000041 190 Cu 1 5.379371 5.379397 0.241232 -0.000027 191 O 2 3.241162 3.241173 -0.482335 -0.000011 192 O 2 3.241174 3.241172 -0.482346 0.000002 193 Cu 1 5.379602 5.379594 0.240804 0.000008 194 Cu 1 5.379325 5.379315 0.241360 0.000010 195 Cu 1 5.379452 5.379462 0.241086 -0.000009 196 Cu 1 5.379568 5.379584 0.240847 -0.000016 197 O 2 3.241171 3.241169 -0.482340 0.000002 198 O 2 3.241027 3.241027 -0.482054 -0.000001 199 Cu 1 5.379479 5.379488 0.241034 -0.000009 200 Cu 1 5.379258 5.379264 0.241479 -0.000006 201 Cu 1 5.379403 5.379395 0.241201 0.000008 202 Cu 1 5.379429 5.379434 0.241137 -0.000004 203 O 2 3.241192 3.241183 -0.482374 0.000009 204 O 2 3.241109 3.241103 -0.482212 0.000006 205 Cu 1 5.379461 5.379459 0.241080 0.000002 206 Cu 1 5.379626 5.379642 0.240731 -0.000016 207 Cu 1 5.379236 5.379217 0.241547 0.000019 208 Cu 1 5.379633 5.379642 0.240725 -0.000009 209 O 2 3.241121 3.241124 -0.482245 -0.000003 210 O 2 3.241249 3.241243 -0.482492 0.000006 211 Cu 1 5.379459 5.379450 0.241092 0.000009 212 Cu 1 5.379502 5.379508 0.240990 -0.000006 213 Cu 1 5.379383 5.379392 0.241225 -0.000008 214 Cu 1 5.379403 5.379407 0.241190 -0.000004 215 O 2 3.241182 3.241184 -0.482367 -0.000002 216 O 2 3.241064 3.241064 -0.482128 0.000000 217 Cu 1 5.379609 5.379622 0.240769 -0.000014 218 Cu 1 5.379476 5.379478 0.241045 -0.000002 219 Cu 1 5.379400 5.379390 0.241210 0.000011 220 Cu 1 5.379315 5.379304 0.241381 0.000012 221 O 2 3.241065 3.241062 -0.482127 0.000003 222 O 2 3.241097 3.241095 -0.482192 0.000003 223 Cu 1 5.379682 5.379707 0.240610 -0.000025 224 Cu 1 5.379355 5.379361 0.241285 -0.000006 225 Cu 1 5.379370 5.379330 0.241300 0.000041 226 Cu 1 5.379261 5.379264 0.241475 -0.000003 227 O 2 3.241121 3.241119 -0.482240 0.000001 228 O 2 3.241124 3.241134 -0.482258 -0.000010 229 Cu 1 5.379524 5.379553 0.240923 -0.000029 230 Cu 1 5.379630 5.379661 0.240709 -0.000031 231 Cu 1 5.379216 5.379176 0.241609 0.000040 232 Cu 1 5.379378 5.379384 0.241239 -0.000006 233 O 2 3.241188 3.241187 -0.482375 0.000001 234 O 2 3.241222 3.241198 -0.482420 0.000023 235 Cu 1 5.379489 5.379522 0.240989 -0.000034 236 Cu 1 5.379378 5.379403 0.241219 -0.000025 237 Cu 1 5.379317 5.379282 0.241401 0.000035 238 Cu 1 5.379481 5.379473 0.241046 0.000007 239 O 2 3.241142 3.241136 -0.482278 0.000006 240 O 2 3.241120 3.241110 -0.482230 0.000011 241 Cu 1 5.379639 5.379693 0.240668 -0.000054 242 Cu 1 5.379172 5.379161 0.241667 0.000011 243 Cu 1 5.379479 5.379441 0.241080 0.000038 244 Cu 1 5.379350 5.379347 0.241303 0.000004 245 O 2 3.241242 3.241237 -0.482479 0.000005 246 O 2 3.241199 3.241191 -0.482390 0.000008 247 Cu 1 5.379479 5.379533 0.240988 -0.000054 248 Cu 1 5.379174 5.379137 0.241689 0.000037 249 Cu 1 5.379500 5.379459 0.241041 0.000040 250 Cu 1 5.379359 5.379372 0.241268 -0.000013 251 O 2 3.241199 3.241196 -0.482394 0.000003 252 O 2 3.241138 3.241149 -0.482287 -0.000011 253 Cu 1 5.379722 5.379767 0.240511 -0.000045 254 Cu 1 5.379305 5.379304 0.241390 0.000001 255 Cu 1 5.379202 5.379129 0.241669 0.000072 256 Cu 1 5.379288 5.379330 0.241382 -0.000042 257 O 2 3.241180 3.241174 -0.482354 0.000006 258 O 2 3.241169 3.241154 -0.482322 0.000015 259 Cu 1 5.379719 5.379764 0.240517 -0.000045 260 Cu 1 5.379411 5.379424 0.241165 -0.000014 261 Cu 1 5.379197 5.379142 0.241661 0.000055 262 Cu 1 5.379427 5.379442 0.241132 -0.000015 263 O 2 3.241260 3.241263 -0.482522 -0.000003 264 O 2 3.241221 3.241202 -0.482423 0.000019 265 Cu 1 5.379678 5.379711 0.240611 -0.000032 266 Cu 1 5.379288 5.379266 0.241447 0.000022 267 Cu 1 5.379580 5.379565 0.240855 0.000015 268 Cu 1 5.379507 5.379519 0.240974 -0.000011 269 O 2 3.241218 3.241209 -0.482426 0.000009 270 O 2 3.241169 3.241170 -0.482340 -0.000001 271 Cu 1 5.379461 5.379489 0.241050 -0.000028 272 Cu 1 5.379144 5.379115 0.241742 0.000029 273 Cu 1 5.379609 5.379599 0.240793 0.000010 274 Cu 1 5.379651 5.379667 0.240682 -0.000016 275 O 2 3.241134 3.241120 -0.482254 0.000014 276 O 2 3.241201 3.241206 -0.482407 -0.000005 277 Cu 1 5.379531 5.379527 0.240942 0.000003 278 Cu 1 5.379651 5.379639 0.240710 0.000012 279 Cu 1 5.379393 5.379364 0.241242 0.000029 280 Cu 1 5.379507 5.379548 0.240945 -0.000041 281 O 2 3.241080 3.241087 -0.482167 -0.000007 282 O 2 3.241270 3.241276 -0.482546 -0.000006 283 Cu 1 5.379650 5.379659 0.240691 -0.000010 284 Cu 1 5.379495 5.379481 0.241025 0.000014 285 Cu 1 5.379292 5.379259 0.241449 0.000034 286 Cu 1 5.379450 5.379486 0.241064 -0.000036 287 O 2 3.241211 3.241211 -0.482422 -0.000000 288 O 2 3.241190 3.241191 -0.482381 -0.000002 289 Cu 1 5.379289 5.379270 0.241441 0.000018 290 Cu 1 5.379381 5.379377 0.241242 0.000004 291 Cu 1 5.379894 5.379910 0.240196 -0.000016 292 Cu 1 5.379413 5.379392 0.241194 0.000021 293 O 2 3.241004 3.241009 -0.482013 -0.000005 294 O 2 3.240997 3.240998 -0.481995 -0.000001 295 Cu 1 5.379378 5.379370 0.241251 0.000008 296 Cu 1 5.379531 5.379548 0.240921 -0.000018 297 Cu 1 5.379584 5.379593 0.240823 -0.000009 298 Cu 1 5.379338 5.379335 0.241328 0.000003 299 O 2 3.241095 3.241084 -0.482180 0.000011 300 O 2 3.241062 3.241050 -0.482111 0.000012 301 Cu 1 5.379285 5.379263 0.241451 0.000022 302 Cu 1 5.379733 5.379744 0.240523 -0.000011 303 Cu 1 5.379467 5.379464 0.241069 0.000003 304 Cu 1 5.379394 5.379378 0.241228 0.000017 305 O 2 3.241119 3.241113 -0.482232 0.000006 306 O 2 3.241094 3.241120 -0.482215 -0.000026 307 Cu 1 5.379506 5.379505 0.240989 0.000001 308 Cu 1 5.379401 5.379396 0.241203 0.000004 309 Cu 1 5.379612 5.379619 0.240769 -0.000006 310 Cu 1 5.379296 5.379310 0.241394 -0.000014 311 O 2 3.241070 3.241045 -0.482115 0.000025 312 O 2 3.240932 3.240935 -0.481868 -0.000003 313 Cu 1 5.379485 5.379484 0.241031 0.000000 314 Cu 1 5.379481 5.379476 0.241043 0.000005 315 Cu 1 5.379572 5.379583 0.240845 -0.000010 316 Cu 1 5.379261 5.379257 0.241482 0.000003 317 O 2 3.240970 3.240973 -0.481943 -0.000002 318 O 2 3.240958 3.240957 -0.481915 0.000000 319 Cu 1 5.379568 5.379591 0.240841 -0.000023 320 Cu 1 5.379610 5.379629 0.240761 -0.000019 321 Cu 1 5.379351 5.379342 0.241308 0.000009 322 Cu 1 5.379253 5.379230 0.241517 0.000023 323 O 2 3.240993 3.240993 -0.481986 -0.000000 324 O 2 3.241016 3.241016 -0.482032 0.000001 325 Cu 1 5.379326 5.379333 0.241341 -0.000007 326 Cu 1 5.379767 5.379802 0.240430 -0.000035 327 Cu 1 5.379489 5.379495 0.241015 -0.000006 328 Cu 1 5.379377 5.379367 0.241255 0.000010 329 O 2 3.241136 3.241134 -0.482270 0.000002 330 O 2 3.241146 3.241115 -0.482261 0.000031 331 Cu 1 5.379421 5.379414 0.241165 0.000007 332 Cu 1 5.379570 5.379604 0.240826 -0.000034 333 Cu 1 5.379614 5.379625 0.240761 -0.000010 334 Cu 1 5.379153 5.379122 0.241725 0.000031 335 O 2 3.241160 3.241185 -0.482345 -0.000025 336 O 2 3.241019 3.241006 -0.482025 0.000013 337 Cu 1 5.379700 5.379738 0.240563 -0.000038 338 Cu 1 5.379503 5.379498 0.240999 0.000004 339 Cu 1 5.379321 5.379305 0.241374 0.000016 340 Cu 1 5.379411 5.379368 0.241221 0.000044 341 O 2 3.241111 3.241116 -0.482227 -0.000005 342 O 2 3.241183 3.241179 -0.482362 0.000004 343 Cu 1 5.379572 5.379603 0.240824 -0.000031 344 Cu 1 5.379441 5.379447 0.241111 -0.000006 345 Cu 1 5.379295 5.379264 0.241441 0.000031 346 Cu 1 5.379484 5.379482 0.241034 0.000002 347 O 2 3.241113 3.241124 -0.482238 -0.000011 348 O 2 3.241126 3.241124 -0.482250 0.000002 349 Cu 1 5.379494 5.379510 0.240995 -0.000016 350 Cu 1 5.379655 5.379677 0.240668 -0.000021 351 Cu 1 5.379211 5.379188 0.241602 0.000023 352 Cu 1 5.379341 5.379358 0.241301 -0.000017 353 O 2 3.241170 3.241172 -0.482341 -0.000002 354 O 2 3.241119 3.241101 -0.482220 0.000018 355 Cu 1 5.379605 5.379622 0.240774 -0.000017 356 Cu 1 5.379573 5.379580 0.240847 -0.000008 357 Cu 1 5.379290 5.379278 0.241433 0.000012 358 Cu 1 5.379264 5.379265 0.241471 -0.000001 359 O 2 3.241255 3.241293 -0.482548 -0.000037 360 O 2 3.241074 3.241059 -0.482133 0.000015 361 Cu 1 5.379396 5.379419 0.241185 -0.000023 362 Cu 1 5.379333 5.379324 0.241343 0.000009 363 Cu 1 5.379613 5.379621 0.240766 -0.000009 364 Cu 1 5.379492 5.379498 0.241010 -0.000005 365 O 2 3.241112 3.241119 -0.482231 -0.000006 366 O 2 3.241061 3.241050 -0.482111 0.000012 367 Cu 1 5.379230 5.379235 0.241534 -0.000005 368 Cu 1 5.379387 5.379394 0.241219 -0.000007 369 Cu 1 5.379705 5.379710 0.240585 -0.000004 370 Cu 1 5.379335 5.379325 0.241340 0.000010 371 O 2 3.241161 3.241165 -0.482326 -0.000005 372 O 2 3.241149 3.241146 -0.482295 0.000002 373 Cu 1 5.379485 5.379456 0.241058 0.000029 374 Cu 1 5.379349 5.379365 0.241286 -0.000016 375 Cu 1 5.379372 5.379365 0.241263 0.000007 376 Cu 1 5.379499 5.379508 0.240993 -0.000009 377 O 2 3.241219 3.241198 -0.482416 0.000021 378 O 2 3.241117 3.241134 -0.482252 -0.000017 379 Cu 1 5.379517 5.379510 0.240973 0.000006 380 Cu 1 5.379453 5.379448 0.241099 0.000005 381 Cu 1 5.379283 5.379297 0.241420 -0.000014 382 Cu 1 5.379485 5.379491 0.241025 -0.000006 383 O 2 3.241153 3.241146 -0.482299 0.000008 384 O 2 3.241012 3.241011 -0.482023 0.000001 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.684 5.684 -0.000 -0.367 2 Cu 1 11.000 5.684 5.684 0.000 -0.367 3 Cu 1 11.000 5.684 5.684 0.000 -0.368 4 Cu 1 11.000 5.684 5.684 -0.000 -0.367 5 O 2 6.000 2.632 2.632 -0.000 0.737 6 O 2 6.000 2.632 2.632 0.000 0.737 7 Cu 1 11.000 5.684 5.684 -0.000 -0.367 8 Cu 1 11.000 5.684 5.684 0.000 -0.369 9 Cu 1 11.000 5.684 5.684 0.000 -0.369 10 Cu 1 11.000 5.684 5.684 -0.000 -0.368 11 O 2 6.000 2.632 2.632 -0.000 0.737 12 O 2 6.000 2.632 2.632 -0.000 0.737 13 Cu 1 11.000 5.684 5.684 -0.000 -0.368 14 Cu 1 11.000 5.684 5.684 0.000 -0.368 15 Cu 1 11.000 5.684 5.684 0.000 -0.368 16 Cu 1 11.000 5.684 5.684 -0.000 -0.369 17 O 2 6.000 2.632 2.632 0.000 0.736 18 O 2 6.000 2.632 2.632 -0.000 0.737 19 Cu 1 11.000 5.684 5.684 -0.000 -0.368 20 Cu 1 11.000 5.684 5.684 0.000 -0.367 21 Cu 1 11.000 5.684 5.684 0.000 -0.368 22 Cu 1 11.000 5.684 5.684 -0.000 -0.368 23 O 2 6.000 2.632 2.632 0.000 0.737 24 O 2 6.000 2.632 2.632 0.000 0.737 25 Cu 1 11.000 5.684 5.684 0.000 -0.367 26 Cu 1 11.000 5.684 5.684 0.000 -0.368 27 Cu 1 11.000 5.684 5.684 -0.000 -0.368 28 Cu 1 11.000 5.684 5.684 -0.000 -0.368 29 O 2 6.000 2.631 2.631 0.000 0.737 30 O 2 6.000 2.632 2.632 0.000 0.737 31 Cu 1 11.000 5.684 5.684 0.000 -0.368 32 Cu 1 11.000 5.684 5.684 0.000 -0.368 33 Cu 1 11.000 5.684 5.684 -0.000 -0.368 34 Cu 1 11.000 5.684 5.684 -0.000 -0.369 35 O 2 6.000 2.632 2.632 0.000 0.737 36 O 2 6.000 2.632 2.632 0.000 0.737 37 Cu 1 11.000 5.684 5.684 -0.000 -0.368 38 Cu 1 11.000 5.684 5.684 0.000 -0.369 39 Cu 1 11.000 5.684 5.684 0.000 -0.368 40 Cu 1 11.000 5.684 5.684 -0.000 -0.369 41 O 2 6.000 2.632 2.632 -0.000 0.737 42 O 2 6.000 2.632 2.632 0.000 0.737 43 Cu 1 11.000 5.684 5.684 -0.000 -0.368 44 Cu 1 11.000 5.684 5.684 -0.000 -0.369 45 Cu 1 11.000 5.684 5.684 -0.000 -0.368 46 Cu 1 11.000 5.684 5.684 -0.000 -0.368 47 O 2 6.000 2.632 2.632 -0.000 0.737 48 O 2 6.000 2.632 2.632 -0.000 0.737 49 Cu 1 11.000 5.684 5.684 0.000 -0.368 50 Cu 1 11.000 5.683 5.683 0.000 -0.367 51 Cu 1 11.000 5.684 5.684 -0.000 -0.368 52 Cu 1 11.000 5.684 5.684 -0.000 -0.368 53 O 2 6.000 2.632 2.632 0.000 0.737 54 O 2 6.000 2.632 2.632 -0.000 0.737 55 Cu 1 11.000 5.684 5.684 0.000 -0.368 56 Cu 1 11.000 5.684 5.684 0.000 -0.368 57 Cu 1 11.000 5.684 5.684 -0.000 -0.368 58 Cu 1 11.000 5.685 5.685 0.000 -0.369 59 O 2 6.000 2.632 2.632 0.000 0.737 60 O 2 6.000 2.632 2.632 0.000 0.737 61 Cu 1 11.000 5.684 5.684 -0.000 -0.369 62 Cu 1 11.000 5.684 5.684 0.000 -0.369 63 Cu 1 11.000 5.684 5.684 -0.000 -0.368 64 Cu 1 11.000 5.685 5.685 0.000 -0.369 65 O 2 6.000 2.632 2.632 -0.000 0.737 66 O 2 6.000 2.632 2.632 0.000 0.736 67 Cu 1 11.000 5.684 5.684 0.000 -0.369 68 Cu 1 11.000 5.684 5.684 0.000 -0.368 69 Cu 1 11.000 5.684 5.684 -0.000 -0.368 70 Cu 1 11.000 5.684 5.684 -0.000 -0.368 71 O 2 6.000 2.632 2.632 -0.000 0.737 72 O 2 6.000 2.632 2.632 -0.000 0.737 73 Cu 1 11.000 5.684 5.684 0.000 -0.368 74 Cu 1 11.000 5.684 5.684 0.000 -0.367 75 Cu 1 11.000 5.684 5.684 0.000 -0.369 76 Cu 1 11.000 5.684 5.684 -0.000 -0.368 77 O 2 6.000 2.632 2.632 0.000 0.737 78 O 2 6.000 2.632 2.632 0.000 0.737 79 Cu 1 11.000 5.684 5.684 -0.000 -0.368 80 Cu 1 11.000 5.684 5.684 0.000 -0.368 81 Cu 1 11.000 5.684 5.684 0.000 -0.368 82 Cu 1 11.000 5.685 5.685 -0.000 -0.369 83 O 2 6.000 2.632 2.632 -0.000 0.737 84 O 2 6.000 2.632 2.632 0.000 0.737 85 Cu 1 11.000 5.684 5.684 -0.000 -0.368 86 Cu 1 11.000 5.684 5.684 0.000 -0.368 87 Cu 1 11.000 5.684 5.684 0.000 -0.368 88 Cu 1 11.000 5.685 5.685 0.000 -0.369 89 O 2 6.000 2.632 2.632 0.000 0.736 90 O 2 6.000 2.632 2.632 -0.000 0.737 91 Cu 1 11.000 5.684 5.684 -0.000 -0.368 92 Cu 1 11.000 5.684 5.684 -0.000 -0.368 93 Cu 1 11.000 5.684 5.684 -0.000 -0.369 94 Cu 1 11.000 5.684 5.684 0.000 -0.368 95 O 2 6.000 2.632 2.632 -0.000 0.737 96 O 2 6.000 2.632 2.632 -0.000 0.737 97 Cu 1 11.000 5.684 5.684 -0.000 -0.368 98 Cu 1 11.000 5.684 5.684 -0.000 -0.368 99 Cu 1 11.000 5.684 5.684 0.000 -0.368 100 Cu 1 11.000 5.684 5.684 0.000 -0.367 101 O 2 6.000 2.632 2.632 -0.000 0.737 102 O 2 6.000 2.632 2.632 0.000 0.737 103 Cu 1 11.000 5.684 5.684 -0.000 -0.368 104 Cu 1 11.000 5.685 5.685 0.000 -0.369 105 Cu 1 11.000 5.684 5.684 -0.000 -0.369 106 Cu 1 11.000 5.684 5.684 -0.000 -0.369 107 O 2 6.000 2.632 2.632 0.000 0.737 108 O 2 6.000 2.632 2.632 -0.000 0.736 109 Cu 1 11.000 5.684 5.684 -0.000 -0.368 110 Cu 1 11.000 5.684 5.684 0.000 -0.368 111 Cu 1 11.000 5.684 5.684 -0.000 -0.368 112 Cu 1 11.000 5.685 5.685 -0.000 -0.369 113 O 2 6.000 2.632 2.632 0.000 0.736 114 O 2 6.000 2.632 2.632 0.000 0.737 115 Cu 1 11.000 5.684 5.684 -0.000 -0.368 116 Cu 1 11.000 5.684 5.684 -0.000 -0.368 117 Cu 1 11.000 5.684 5.684 -0.000 -0.368 118 Cu 1 11.000 5.684 5.684 -0.000 -0.368 119 O 2 6.000 2.632 2.632 0.000 0.737 120 O 2 6.000 2.632 2.632 -0.000 0.737 121 Cu 1 11.000 5.684 5.684 0.000 -0.368 122 Cu 1 11.000 5.684 5.684 0.000 -0.368 123 Cu 1 11.000 5.684 5.684 -0.000 -0.368 124 Cu 1 11.000 5.685 5.685 -0.000 -0.369 125 O 2 6.000 2.632 2.632 -0.000 0.737 126 O 2 6.000 2.632 2.632 0.000 0.737 127 Cu 1 11.000 5.684 5.684 -0.000 -0.369 128 Cu 1 11.000 5.684 5.684 0.000 -0.368 129 Cu 1 11.000 5.684 5.684 -0.000 -0.368 130 Cu 1 11.000 5.685 5.685 -0.000 -0.370 131 O 2 6.000 2.632 2.632 -0.000 0.737 132 O 2 6.000 2.632 2.632 -0.000 0.737 133 Cu 1 11.000 5.684 5.684 -0.000 -0.369 134 Cu 1 11.000 5.684 5.684 0.000 -0.369 135 Cu 1 11.000 5.684 5.684 -0.000 -0.368 136 Cu 1 11.000 5.684 5.684 -0.000 -0.368 137 O 2 6.000 2.632 2.632 0.000 0.736 138 O 2 6.000 2.632 2.632 -0.000 0.736 139 Cu 1 11.000 5.684 5.684 0.000 -0.368 140 Cu 1 11.000 5.684 5.684 0.000 -0.368 141 Cu 1 11.000 5.684 5.684 -0.000 -0.368 142 Cu 1 11.000 5.684 5.684 -0.000 -0.369 143 O 2 6.000 2.632 2.632 0.000 0.737 144 O 2 6.000 2.632 2.632 -0.000 0.737 145 Cu 1 11.000 5.684 5.684 0.000 -0.369 146 Cu 1 11.000 5.684 5.684 -0.000 -0.369 147 Cu 1 11.000 5.684 5.684 -0.000 -0.368 148 Cu 1 11.000 5.685 5.685 0.000 -0.369 149 O 2 6.000 2.632 2.632 0.000 0.737 150 O 2 6.000 2.632 2.632 -0.000 0.736 151 Cu 1 11.000 5.684 5.684 0.000 -0.369 152 Cu 1 11.000 5.684 5.684 -0.000 -0.367 153 Cu 1 11.000 5.684 5.684 -0.000 -0.369 154 Cu 1 11.000 5.685 5.685 0.000 -0.369 155 O 2 6.000 2.632 2.632 0.000 0.736 156 O 2 6.000 2.632 2.632 -0.000 0.736 157 Cu 1 11.000 5.685 5.685 0.000 -0.369 158 Cu 1 11.000 5.684 5.684 -0.000 -0.368 159 Cu 1 11.000 5.684 5.684 -0.000 -0.368 160 Cu 1 11.000 5.684 5.684 0.000 -0.368 161 O 2 6.000 2.632 2.632 0.000 0.736 162 O 2 6.000 2.632 2.632 0.000 0.736 163 Cu 1 11.000 5.684 5.684 0.000 -0.369 164 Cu 1 11.000 5.684 5.684 0.000 -0.368 165 Cu 1 11.000 5.684 5.684 -0.000 -0.369 166 Cu 1 11.000 5.684 5.684 0.000 -0.368 167 O 2 6.000 2.632 2.632 0.000 0.737 168 O 2 6.000 2.632 2.632 0.000 0.736 169 Cu 1 11.000 5.685 5.685 0.000 -0.369 170 Cu 1 11.000 5.684 5.684 0.000 -0.369 171 Cu 1 11.000 5.684 5.684 -0.000 -0.368 172 Cu 1 11.000 5.684 5.684 0.000 -0.368 173 O 2 6.000 2.632 2.632 -0.000 0.736 174 O 2 6.000 2.632 2.632 -0.000 0.737 175 Cu 1 11.000 5.684 5.684 0.000 -0.367 176 Cu 1 11.000 5.684 5.684 0.000 -0.369 177 Cu 1 11.000 5.684 5.684 -0.000 -0.368 178 Cu 1 11.000 5.685 5.685 0.000 -0.369 179 O 2 6.000 2.632 2.632 0.000 0.736 180 O 2 6.000 2.632 2.632 0.000 0.736 181 Cu 1 11.000 5.684 5.684 -0.000 -0.369 182 Cu 1 11.000 5.684 5.684 -0.000 -0.369 183 Cu 1 11.000 5.685 5.685 -0.000 -0.369 184 Cu 1 11.000 5.684 5.684 0.000 -0.367 185 O 2 6.000 2.632 2.632 -0.000 0.736 186 O 2 6.000 2.632 2.632 0.000 0.737 187 Cu 1 11.000 5.685 5.685 0.000 -0.370 188 Cu 1 11.000 5.684 5.684 -0.000 -0.368 189 Cu 1 11.000 5.684 5.684 -0.000 -0.368 190 Cu 1 11.000 5.684 5.684 0.000 -0.368 191 O 2 6.000 2.632 2.632 -0.000 0.737 192 O 2 6.000 2.632 2.632 0.000 0.736 193 Cu 1 11.000 5.684 5.684 -0.000 -0.369 194 Cu 1 11.000 5.684 5.684 -0.000 -0.368 195 Cu 1 11.000 5.684 5.684 0.000 -0.368 196 Cu 1 11.000 5.684 5.684 0.000 -0.368 197 O 2 6.000 2.632 2.632 0.000 0.736 198 O 2 6.000 2.632 2.632 -0.000 0.737 199 Cu 1 11.000 5.684 5.684 0.000 -0.368 200 Cu 1 11.000 5.684 5.684 0.000 -0.368 201 Cu 1 11.000 5.684 5.684 -0.000 -0.368 202 Cu 1 11.000 5.684 5.684 0.000 -0.368 203 O 2 6.000 2.632 2.632 0.000 0.736 204 O 2 6.000 2.632 2.632 0.000 0.737 205 Cu 1 11.000 5.684 5.684 0.000 -0.369 206 Cu 1 11.000 5.685 5.685 0.000 -0.369 207 Cu 1 11.000 5.684 5.684 -0.000 -0.368 208 Cu 1 11.000 5.685 5.685 0.000 -0.369 209 O 2 6.000 2.632 2.632 -0.000 0.737 210 O 2 6.000 2.632 2.632 0.000 0.736 211 Cu 1 11.000 5.684 5.684 -0.000 -0.369 212 Cu 1 11.000 5.684 5.684 0.000 -0.368 213 Cu 1 11.000 5.684 5.684 0.000 -0.368 214 Cu 1 11.000 5.684 5.684 -0.000 -0.368 215 O 2 6.000 2.632 2.632 -0.000 0.736 216 O 2 6.000 2.632 2.632 -0.000 0.737 217 Cu 1 11.000 5.684 5.684 0.000 -0.369 218 Cu 1 11.000 5.684 5.684 -0.000 -0.369 219 Cu 1 11.000 5.684 5.684 -0.000 -0.368 220 Cu 1 11.000 5.684 5.684 -0.000 -0.368 221 O 2 6.000 2.632 2.632 0.000 0.737 222 O 2 6.000 2.632 2.632 0.000 0.737 223 Cu 1 11.000 5.685 5.685 0.000 -0.369 224 Cu 1 11.000 5.684 5.684 -0.000 -0.368 225 Cu 1 11.000 5.684 5.684 -0.000 -0.368 226 Cu 1 11.000 5.684 5.684 -0.000 -0.368 227 O 2 6.000 2.632 2.632 0.000 0.737 228 O 2 6.000 2.632 2.632 -0.000 0.737 229 Cu 1 11.000 5.684 5.684 0.000 -0.369 230 Cu 1 11.000 5.685 5.685 0.000 -0.369 231 Cu 1 11.000 5.684 5.684 -0.000 -0.368 232 Cu 1 11.000 5.684 5.684 0.000 -0.368 233 O 2 6.000 2.632 2.632 0.000 0.736 234 O 2 6.000 2.632 2.632 0.000 0.736 235 Cu 1 11.000 5.684 5.684 0.000 -0.368 236 Cu 1 11.000 5.684 5.684 0.000 -0.368 237 Cu 1 11.000 5.684 5.684 -0.000 -0.368 238 Cu 1 11.000 5.684 5.684 0.000 -0.369 239 O 2 6.000 2.632 2.632 0.000 0.737 240 O 2 6.000 2.632 2.632 0.000 0.737 241 Cu 1 11.000 5.684 5.684 0.000 -0.369 242 Cu 1 11.000 5.684 5.684 -0.000 -0.368 243 Cu 1 11.000 5.685 5.685 -0.000 -0.369 244 Cu 1 11.000 5.684 5.684 -0.000 -0.368 245 O 2 6.000 2.632 2.632 0.000 0.736 246 O 2 6.000 2.632 2.632 0.000 0.736 247 Cu 1 11.000 5.684 5.684 0.000 -0.368 248 Cu 1 11.000 5.684 5.684 -0.000 -0.367 249 Cu 1 11.000 5.685 5.685 -0.000 -0.369 250 Cu 1 11.000 5.684 5.684 -0.000 -0.368 251 O 2 6.000 2.632 2.632 0.000 0.736 252 O 2 6.000 2.632 2.632 -0.000 0.736 253 Cu 1 11.000 5.685 5.685 0.000 -0.369 254 Cu 1 11.000 5.684 5.684 -0.000 -0.368 255 Cu 1 11.000 5.684 5.684 -0.000 -0.368 256 Cu 1 11.000 5.684 5.684 0.000 -0.368 257 O 2 6.000 2.632 2.632 0.000 0.736 258 O 2 6.000 2.632 2.632 0.000 0.736 259 Cu 1 11.000 5.685 5.685 0.000 -0.369 260 Cu 1 11.000 5.684 5.684 0.000 -0.369 261 Cu 1 11.000 5.684 5.684 -0.000 -0.368 262 Cu 1 11.000 5.684 5.684 0.000 -0.368 263 O 2 6.000 2.632 2.632 -0.000 0.736 264 O 2 6.000 2.632 2.632 0.000 0.736 265 Cu 1 11.000 5.684 5.684 0.000 -0.369 266 Cu 1 11.000 5.684 5.684 -0.000 -0.368 267 Cu 1 11.000 5.685 5.685 -0.000 -0.369 268 Cu 1 11.000 5.684 5.684 0.000 -0.368 269 O 2 6.000 2.632 2.632 0.000 0.736 270 O 2 6.000 2.632 2.632 -0.000 0.736 271 Cu 1 11.000 5.684 5.684 0.000 -0.368 272 Cu 1 11.000 5.684 5.684 -0.000 -0.367 273 Cu 1 11.000 5.685 5.685 -0.000 -0.370 274 Cu 1 11.000 5.685 5.684 0.000 -0.369 275 O 2 6.000 2.632 2.632 0.000 0.737 276 O 2 6.000 2.632 2.632 -0.000 0.736 277 Cu 1 11.000 5.684 5.684 -0.000 -0.369 278 Cu 1 11.000 5.685 5.685 -0.000 -0.369 279 Cu 1 11.000 5.684 5.684 -0.000 -0.369 280 Cu 1 11.000 5.684 5.684 0.000 -0.369 281 O 2 6.000 2.632 2.632 -0.000 0.737 282 O 2 6.000 2.632 2.632 -0.000 0.736 283 Cu 1 11.000 5.685 5.685 0.000 -0.369 284 Cu 1 11.000 5.684 5.684 -0.000 -0.369 285 Cu 1 11.000 5.684 5.684 -0.000 -0.368 286 Cu 1 11.000 5.684 5.684 0.000 -0.368 287 O 2 6.000 2.632 2.632 -0.000 0.736 288 O 2 6.000 2.632 2.632 -0.000 0.736 289 Cu 1 11.000 5.684 5.684 -0.000 -0.368 290 Cu 1 11.000 5.684 5.684 -0.000 -0.368 291 Cu 1 11.000 5.685 5.685 0.000 -0.369 292 Cu 1 11.000 5.684 5.684 -0.000 -0.368 293 O 2 6.000 2.632 2.632 -0.000 0.737 294 O 2 6.000 2.632 2.632 -0.000 0.737 295 Cu 1 11.000 5.684 5.684 -0.000 -0.368 296 Cu 1 11.000 5.684 5.684 0.000 -0.368 297 Cu 1 11.000 5.684 5.684 0.000 -0.369 298 Cu 1 11.000 5.684 5.684 0.000 -0.368 299 O 2 6.000 2.632 2.632 0.000 0.737 300 O 2 6.000 2.632 2.632 0.000 0.737 301 Cu 1 11.000 5.684 5.684 -0.000 -0.368 302 Cu 1 11.000 5.685 5.685 -0.000 -0.369 303 Cu 1 11.000 5.684 5.684 -0.000 -0.368 304 Cu 1 11.000 5.684 5.684 -0.000 -0.368 305 O 2 6.000 2.632 2.632 0.000 0.737 306 O 2 6.000 2.632 2.632 -0.000 0.736 307 Cu 1 11.000 5.684 5.684 0.000 -0.368 308 Cu 1 11.000 5.684 5.684 0.000 -0.368 309 Cu 1 11.000 5.684 5.684 0.000 -0.368 310 Cu 1 11.000 5.684 5.684 0.000 -0.367 311 O 2 6.000 2.632 2.632 0.000 0.737 312 O 2 6.000 2.632 2.632 -0.000 0.737 313 Cu 1 11.000 5.684 5.684 -0.000 -0.368 314 Cu 1 11.000 5.684 5.684 -0.000 -0.368 315 Cu 1 11.000 5.684 5.684 0.000 -0.368 316 Cu 1 11.000 5.684 5.684 -0.000 -0.368 317 O 2 6.000 2.632 2.632 -0.000 0.737 318 O 2 6.000 2.632 2.632 -0.000 0.737 319 Cu 1 11.000 5.684 5.684 0.000 -0.368 320 Cu 1 11.000 5.684 5.684 0.000 -0.368 321 Cu 1 11.000 5.684 5.684 -0.000 -0.368 322 Cu 1 11.000 5.684 5.684 -0.000 -0.368 323 O 2 6.000 2.632 2.632 -0.000 0.737 324 O 2 6.000 2.632 2.632 0.000 0.737 325 Cu 1 11.000 5.684 5.684 0.000 -0.368 326 Cu 1 11.000 5.685 5.685 0.000 -0.369 327 Cu 1 11.000 5.684 5.684 0.000 -0.368 328 Cu 1 11.000 5.684 5.684 -0.000 -0.368 329 O 2 6.000 2.632 2.632 0.000 0.737 330 O 2 6.000 2.632 2.632 0.000 0.736 331 Cu 1 11.000 5.684 5.684 -0.000 -0.368 332 Cu 1 11.000 5.684 5.684 0.000 -0.368 333 Cu 1 11.000 5.684 5.684 0.000 -0.368 334 Cu 1 11.000 5.684 5.684 -0.000 -0.368 335 O 2 6.000 2.632 2.632 -0.000 0.736 336 O 2 6.000 2.632 2.632 0.000 0.737 337 Cu 1 11.000 5.684 5.684 0.000 -0.369 338 Cu 1 11.000 5.684 5.684 -0.000 -0.369 339 Cu 1 11.000 5.684 5.684 -0.000 -0.368 340 Cu 1 11.000 5.684 5.684 -0.000 -0.369 341 O 2 6.000 2.632 2.632 -0.000 0.736 342 O 2 6.000 2.632 2.632 0.000 0.736 343 Cu 1 11.000 5.684 5.684 0.000 -0.368 344 Cu 1 11.000 5.684 5.684 -0.000 -0.369 345 Cu 1 11.000 5.684 5.684 -0.000 -0.368 346 Cu 1 11.000 5.684 5.684 -0.000 -0.369 347 O 2 6.000 2.632 2.632 -0.000 0.737 348 O 2 6.000 2.632 2.632 0.000 0.737 349 Cu 1 11.000 5.684 5.684 0.000 -0.368 350 Cu 1 11.000 5.684 5.684 0.000 -0.369 351 Cu 1 11.000 5.684 5.684 -0.000 -0.368 352 Cu 1 11.000 5.684 5.684 0.000 -0.368 353 O 2 6.000 2.632 2.632 -0.000 0.736 354 O 2 6.000 2.632 2.632 0.000 0.737 355 Cu 1 11.000 5.684 5.684 0.000 -0.369 356 Cu 1 11.000 5.684 5.684 0.000 -0.369 357 Cu 1 11.000 5.684 5.684 -0.000 -0.368 358 Cu 1 11.000 5.684 5.684 -0.000 -0.367 359 O 2 6.000 2.632 2.632 -0.000 0.736 360 O 2 6.000 2.632 2.632 0.000 0.737 361 Cu 1 11.000 5.684 5.684 0.000 -0.368 362 Cu 1 11.000 5.684 5.684 -0.000 -0.368 363 Cu 1 11.000 5.684 5.684 0.000 -0.369 364 Cu 1 11.000 5.684 5.684 -0.000 -0.368 365 O 2 6.000 2.632 2.632 -0.000 0.737 366 O 2 6.000 2.632 2.632 0.000 0.737 367 Cu 1 11.000 5.684 5.684 -0.000 -0.368 368 Cu 1 11.000 5.684 5.684 0.000 -0.368 369 Cu 1 11.000 5.685 5.685 0.000 -0.370 370 Cu 1 11.000 5.684 5.684 -0.000 -0.368 371 O 2 6.000 2.632 2.632 -0.000 0.736 372 O 2 6.000 2.632 2.632 0.000 0.737 373 Cu 1 11.000 5.684 5.684 -0.000 -0.369 374 Cu 1 11.000 5.684 5.684 0.000 -0.368 375 Cu 1 11.000 5.684 5.684 -0.000 -0.368 376 Cu 1 11.000 5.684 5.684 0.000 -0.368 377 O 2 6.000 2.632 2.632 0.000 0.736 378 O 2 6.000 2.632 2.632 -0.000 0.737 379 Cu 1 11.000 5.684 5.684 -0.000 -0.368 380 Cu 1 11.000 5.684 5.684 -0.000 -0.368 381 Cu 1 11.000 5.684 5.684 0.000 -0.367 382 Cu 1 11.000 5.684 5.684 0.000 -0.368 383 O 2 6.000 2.632 2.632 0.000 0.737 384 O 2 6.000 2.632 2.632 0.000 0.737 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.726 1 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.726 2 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.726 3 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.726 4 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.726 7 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.726 8 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.726 9 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.726 10 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.726 13 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.726 14 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.726 15 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.726 16 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.726 19 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.726 20 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.726 21 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.726 22 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.726 25 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.726 26 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.726 27 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.726 28 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.726 31 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.726 32 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.726 33 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.726 34 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.726 37 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.726 38 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.726 39 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.726 40 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.726 43 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.726 44 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.726 45 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.726 46 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.726 49 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.726 50 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.726 51 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.726 52 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.726 55 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.726 56 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.726 57 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.726 58 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.726 61 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.726 62 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.726 63 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.726 64 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.726 67 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.726 68 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.726 69 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.726 70 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.726 73 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.726 74 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.726 75 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.726 76 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.726 79 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.726 80 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.726 81 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.726 82 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.726 85 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.726 86 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.726 87 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.726 88 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.726 91 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.726 92 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.726 93 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.726 94 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.726 97 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.726 98 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.726 99 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.726 100 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.726 103 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.726 104 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.726 105 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.726 106 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.726 109 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.726 110 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.726 111 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.726 112 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.726 115 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.726 116 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.726 117 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.726 118 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.726 121 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.726 122 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.726 123 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.726 127 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.726 128 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.726 129 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.725 130 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.726 133 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.726 134 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.726 135 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.726 136 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.726 139 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.726 140 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.726 141 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.726 142 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.726 145 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.726 146 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.726 147 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.726 148 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.726 151 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.726 152 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.726 153 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.726 154 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.726 157 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.726 158 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.726 159 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.726 160 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.726 163 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.726 164 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.726 165 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.726 166 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.726 169 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.726 170 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.726 171 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.726 172 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.726 175 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.726 176 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.726 177 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.726 178 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.726 181 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.726 182 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.725 183 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.726 184 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.725 187 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.726 188 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.726 189 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.726 190 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.726 193 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.726 194 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.726 195 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.726 196 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.726 199 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.726 200 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.726 201 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.726 202 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.726 205 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.726 206 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.726 207 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.726 208 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.726 211 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.726 212 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.726 213 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.726 214 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.726 217 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.726 218 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.726 219 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.726 220 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.726 223 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.726 224 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.726 225 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.726 226 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.726 229 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.726 230 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.726 231 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.726 232 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.726 235 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.726 236 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.726 237 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.726 238 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.726 241 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.726 242 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.726 243 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.726 244 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.726 247 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.726 248 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.725 249 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.726 250 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.726 253 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.726 254 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.726 255 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.726 256 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.726 259 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.726 260 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.726 261 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.726 262 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.726 265 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.726 266 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.726 267 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.726 268 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.726 271 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.726 272 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.725 273 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.726 274 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.726 277 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.725 278 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.726 279 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.726 280 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.726 283 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.726 285 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.726 286 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.726 289 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.726 290 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.726 291 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.726 292 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.726 295 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.726 296 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.726 297 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.726 298 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.726 301 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.726 302 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.726 303 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.726 304 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.726 307 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.726 308 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.726 309 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.726 310 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.726 313 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.726 314 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.726 315 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.726 316 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.726 319 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.726 320 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.726 321 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.726 322 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.726 325 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.726 326 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.726 327 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.726 328 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.726 331 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.726 332 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.726 333 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.726 334 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.726 337 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.726 338 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.726 339 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.726 340 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.726 343 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.726 344 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.726 345 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.726 346 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.726 349 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.726 350 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.726 351 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.726 352 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.726 355 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.726 356 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.726 357 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.726 358 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.726 361 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.726 362 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.726 363 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.726 364 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.726 367 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.726 368 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.726 370 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.726 373 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.726 375 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.726 376 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.726 379 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.726 381 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.726 382 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.726 1 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.726 2 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.726 3 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.726 4 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.726 7 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.726 8 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.726 9 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.726 10 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.726 13 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.726 14 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.726 15 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.726 16 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.726 19 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.726 20 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.726 21 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.726 22 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.726 25 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.726 26 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.726 27 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.726 28 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.726 31 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.726 32 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.726 33 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.726 34 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.726 37 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.726 38 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.726 39 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.726 40 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.726 43 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.726 44 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.726 45 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.726 46 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.726 49 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.726 50 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.726 51 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.726 52 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.726 55 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.726 56 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.726 57 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.726 58 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.726 61 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.726 62 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.726 63 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.726 64 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.726 67 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.726 68 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.726 69 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.726 70 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.726 73 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.726 74 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.726 75 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.726 76 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.726 79 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.726 80 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.726 81 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.726 82 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.726 85 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.726 86 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.726 87 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.726 88 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.726 91 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.726 92 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.726 93 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.726 94 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.726 97 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.726 98 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.726 99 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.726 100 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.726 103 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.726 104 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.726 105 2 0.011 0.012 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.726 106 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.726 109 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.726 110 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.726 111 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.726 112 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.726 115 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.726 116 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.726 117 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.726 118 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.726 121 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.726 122 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.726 123 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.725 124 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.726 127 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.726 128 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.726 129 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.725 130 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.726 133 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.726 134 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.726 135 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.726 136 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.726 139 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.726 140 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.726 141 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.726 142 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.726 145 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.726 146 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.726 147 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.726 148 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.726 151 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.726 152 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.726 153 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.726 154 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.726 157 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.726 158 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.726 159 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.726 160 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.726 163 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.726 164 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.726 165 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.726 166 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.726 169 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.726 170 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.726 171 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.726 172 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.726 175 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.726 176 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.726 177 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.726 178 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.726 181 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.726 182 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.725 183 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.726 184 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.725 187 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.726 188 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.726 189 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.726 190 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.726 193 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.726 194 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.726 195 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.726 196 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.726 199 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.726 200 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.726 201 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.726 202 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.726 205 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.726 206 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.726 207 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.726 208 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.726 211 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.726 212 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.726 213 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.726 214 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.726 217 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.726 218 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.726 219 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.726 220 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.726 223 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.726 224 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.726 225 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.726 226 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.726 229 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.726 230 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.726 231 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.726 232 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.726 235 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.726 236 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.726 237 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.726 238 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.726 241 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.726 242 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.726 243 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.726 244 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.726 247 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.726 248 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.725 249 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.726 250 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.726 253 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.726 254 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.726 255 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.726 256 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.726 259 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.726 260 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.726 261 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.726 262 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.726 265 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.726 266 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.726 267 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.726 268 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.726 271 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.726 272 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.725 273 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.726 274 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.726 277 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.725 278 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.726 279 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.726 280 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.726 283 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.726 284 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.726 285 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.726 286 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.726 289 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.726 290 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.726 291 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.726 292 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.726 295 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.726 296 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.726 297 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.726 298 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.726 301 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.726 302 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.726 303 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.726 304 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.726 307 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.726 308 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.726 309 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.726 310 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.726 313 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.726 314 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.726 315 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.726 316 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.726 319 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.726 320 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.726 321 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.726 322 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.726 325 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.726 326 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.726 327 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.726 328 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.726 331 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.726 332 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.726 333 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.726 334 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.726 337 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.726 338 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.726 339 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.726 340 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.726 343 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.726 344 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.726 345 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.726 346 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.726 349 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.726 350 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.726 351 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.726 352 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.726 355 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.726 356 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.726 357 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.726 358 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.726 361 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.726 362 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.726 363 2 0.012 0.012 0.011 0.012 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.726 364 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.726 367 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.726 368 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.725 369 2 0.012 0.012 0.011 0.012 0.011 0.058 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.726 370 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.726 373 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.726 374 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.726 375 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.726 376 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.726 379 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.726 380 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.726 381 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.726 382 2 0.011 0.011 0.011 0.011 0.011 0.057 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14341.167944924281983 -------- Informations at step = 1 ------------ Optimization Method = BFGS Total Energy = -14341.1679449243 Internal Pressure [bar] = -26014.6066029116 Real energy change = 0.1517586418 Predicted change in energy = -0.0249489301 Scaling factor = 0.0000000000 Step size = 0.1283376879 Trust radius = 0.1889726133 Decrease in energy = NO Used time = 510.997 Convergence check : Max. step size = 0.1283376879 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0065642737 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0917220869 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0046835135 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -26114.6066029116 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 2 -------------------------- Step is scaled; Scaling factor = 0.56538 CELL| Volume [angstrom^3]: 4836.043 CELL| Vector a [angstrom]: 16.911 0.000 0.000 |a| = 16.911 CELL| Vector b [angstrom]: -0.000 16.911 0.000 |b| = 16.911 CELL| Vector c [angstrom]: 0.000 0.000 16.910 |c| = 16.910 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 89.999 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409216 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413184 PW_GRID| Information for grid number 9 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3238E-02 Volume (a.u.^3) 32635.2332 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 10 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1889E-01 Volume (a.u.^3) 32635.2332 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 11 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8744E-01 Volume (a.u.^3) 32635.2332 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 12 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5099 Volume (a.u.^3) 32635.2332 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 9 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 10 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 11 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 12 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 2.000000 B(2) = -1.000000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 0 B(1) = 2.000000 B(2) = -1.000000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 63.6 0.00005722 -14340.8524452681 -1.43E+04 2 OT DIIS 0.15E+00 16.7 0.00003735 -14340.8266897679 2.58E-02 3 OT DIIS 0.15E+00 14.9 0.00003086 -14340.7995152473 2.72E-02 4 OT DIIS 0.15E+00 16.2 0.00001943 -14340.7411592043 5.84E-02 5 OT DIIS 0.15E+00 14.6 0.00001433 -14340.7395477490 1.61E-03 6 OT DIIS 0.15E+00 16.8 0.00001006 -14340.7663649111 -2.68E-02 7 OT DIIS 0.15E+00 14.2 0.00000815 -14340.7779771278 -1.16E-02 8 OT DIIS 0.15E+00 16.4 0.00000583 -14340.7774077272 5.69E-04 9 OT DIIS 0.15E+00 14.7 0.00000474 -14340.7746265797 2.78E-03 10 OT DIIS 0.15E+00 16.0 0.00000348 -14340.7713675236 3.26E-03 11 OT DIIS 0.15E+00 14.1 0.00000259 -14340.7717299693 -3.62E-04 12 OT DIIS 0.15E+00 16.2 0.00000195 -14340.7744200989 -2.69E-03 13 OT DIIS 0.15E+00 14.3 0.00000161 -14340.7745569164 -1.37E-04 14 OT DIIS 0.15E+00 17.0 0.00000130 -14340.7732824177 1.27E-03 15 OT DIIS 0.15E+00 15.6 0.00000102 -14340.7723816066 9.01E-04 16 OT DIIS 0.15E+00 17.1 0.00000080 -14340.7732045914 -8.23E-04 *** SCF run converged in 16 steps *** Electronic density on regular grids: -3583.9995319295 0.0004680705 Core density on regular grids: 3583.9999696049 -0.0000303951 Total charge density on r-space grids: 0.0004376755 Total charge density g-space grids: 0.0004376755 Overlap energy of the core charge distribution: 0.00003019459743 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7153.80550351374131 Hartree energy: 2737.11501275679393 Exchange-correlation energy: -2446.09970359423824 Dispersion energy: -3.52085036681453 DFT+U energy: 20.39125238933772 Total energy: -14340.77320459136354 Integrated absolute spin density : 0.0014663651 Ideal and single determinant S**2 : 0.000000 -0.000002 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.380785 5.380784 0.238431 0.000002 2 Cu 1 5.380815 5.380817 0.238368 -0.000002 3 Cu 1 5.380969 5.380972 0.238059 -0.000003 4 Cu 1 5.380999 5.380994 0.238007 0.000005 5 O 2 3.238201 3.238201 -0.476402 -0.000000 6 O 2 3.238241 3.238241 -0.476482 -0.000001 7 Cu 1 5.380857 5.380854 0.238289 0.000003 8 Cu 1 5.380954 5.380958 0.238088 -0.000005 9 Cu 1 5.380918 5.380920 0.238163 -0.000002 10 Cu 1 5.380860 5.380857 0.238284 0.000003 11 O 2 3.238197 3.238196 -0.476393 0.000000 12 O 2 3.238189 3.238189 -0.476378 0.000000 13 Cu 1 5.380877 5.380873 0.238250 0.000005 14 Cu 1 5.380961 5.380967 0.238072 -0.000006 15 Cu 1 5.380850 5.380850 0.238300 -0.000001 16 Cu 1 5.380954 5.380951 0.238095 0.000003 17 O 2 3.238177 3.238178 -0.476355 -0.000000 18 O 2 3.238192 3.238192 -0.476384 -0.000000 19 Cu 1 5.380843 5.380839 0.238318 0.000004 20 Cu 1 5.380922 5.380927 0.238151 -0.000004 21 Cu 1 5.380959 5.380962 0.238079 -0.000003 22 Cu 1 5.381015 5.381011 0.237975 0.000004 23 O 2 3.238194 3.238195 -0.476389 -0.000000 24 O 2 3.238207 3.238207 -0.476414 -0.000000 25 Cu 1 5.380744 5.380747 0.238509 -0.000003 26 Cu 1 5.380963 5.380965 0.238071 -0.000002 27 Cu 1 5.381040 5.381039 0.237921 0.000001 28 Cu 1 5.380845 5.380840 0.238315 0.000005 29 O 2 3.238204 3.238204 -0.476409 -0.000000 30 O 2 3.238202 3.238202 -0.476404 0.000000 31 Cu 1 5.380891 5.380893 0.238216 -0.000001 32 Cu 1 5.380932 5.380936 0.238132 -0.000004 33 Cu 1 5.380947 5.380944 0.238109 0.000002 34 Cu 1 5.380945 5.380942 0.238113 0.000003 35 O 2 3.238200 3.238200 -0.476400 0.000000 36 O 2 3.238160 3.238160 -0.476319 -0.000000 37 Cu 1 5.380818 5.380817 0.238365 0.000000 38 Cu 1 5.381042 5.381048 0.237910 -0.000007 39 Cu 1 5.380947 5.380943 0.238110 0.000004 40 Cu 1 5.380883 5.380881 0.238236 0.000002 41 O 2 3.238183 3.238183 -0.476366 -0.000000 42 O 2 3.238165 3.238165 -0.476330 0.000000 43 Cu 1 5.380703 5.380705 0.238591 -0.000002 44 Cu 1 5.381135 5.381139 0.237726 -0.000004 45 Cu 1 5.381058 5.381056 0.237885 0.000002 46 Cu 1 5.380859 5.380856 0.238285 0.000004 47 O 2 3.238211 3.238211 -0.476423 0.000000 48 O 2 3.238197 3.238197 -0.476394 0.000000 49 Cu 1 5.380846 5.380853 0.238301 -0.000007 50 Cu 1 5.380745 5.380746 0.238510 -0.000001 51 Cu 1 5.380980 5.380976 0.238043 0.000004 52 Cu 1 5.380946 5.380943 0.238112 0.000003 53 O 2 3.238181 3.238181 -0.476362 -0.000000 54 O 2 3.238198 3.238197 -0.476395 0.000000 55 Cu 1 5.380901 5.380905 0.238194 -0.000004 56 Cu 1 5.380875 5.380876 0.238249 -0.000002 57 Cu 1 5.380904 5.380900 0.238196 0.000004 58 Cu 1 5.381010 5.381009 0.237981 0.000001 59 O 2 3.238194 3.238194 -0.476387 -0.000000 60 O 2 3.238169 3.238169 -0.476338 0.000000 61 Cu 1 5.380920 5.380921 0.238159 -0.000001 62 Cu 1 5.381001 5.381004 0.237995 -0.000004 63 Cu 1 5.380913 5.380907 0.238180 0.000006 64 Cu 1 5.380966 5.380968 0.238066 -0.000001 65 O 2 3.238171 3.238171 -0.476342 -0.000000 66 O 2 3.238140 3.238140 -0.476281 -0.000000 67 Cu 1 5.380825 5.380830 0.238345 -0.000005 68 Cu 1 5.380907 5.380910 0.238183 -0.000003 69 Cu 1 5.380942 5.380936 0.238122 0.000006 70 Cu 1 5.380934 5.380932 0.238135 0.000002 71 O 2 3.238186 3.238186 -0.476372 0.000000 72 O 2 3.238180 3.238180 -0.476360 -0.000000 73 Cu 1 5.380936 5.380939 0.238125 -0.000002 74 Cu 1 5.380732 5.380734 0.238534 -0.000001 75 Cu 1 5.380966 5.380965 0.238069 0.000000 76 Cu 1 5.380994 5.380991 0.238015 0.000003 77 O 2 3.238199 3.238199 -0.476398 -0.000000 78 O 2 3.238190 3.238190 -0.476380 0.000000 79 Cu 1 5.380898 5.380898 0.238204 0.000000 80 Cu 1 5.380840 5.380842 0.238318 -0.000003 81 Cu 1 5.380873 5.380872 0.238254 0.000001 82 Cu 1 5.381063 5.381061 0.237876 0.000002 83 O 2 3.238199 3.238199 -0.476398 0.000000 84 O 2 3.238165 3.238165 -0.476330 -0.000000 85 Cu 1 5.380912 5.380910 0.238178 0.000003 86 Cu 1 5.380895 5.380899 0.238206 -0.000004 87 Cu 1 5.380816 5.380814 0.238370 0.000002 88 Cu 1 5.381014 5.381015 0.237971 -0.000001 89 O 2 3.238169 3.238169 -0.476339 -0.000000 90 O 2 3.238169 3.238169 -0.476338 -0.000000 91 Cu 1 5.380947 5.380946 0.238107 0.000001 92 Cu 1 5.380877 5.380879 0.238244 -0.000002 93 Cu 1 5.380922 5.380920 0.238158 0.000002 94 Cu 1 5.380973 5.380973 0.238053 0.000000 95 O 2 3.238168 3.238168 -0.476335 -0.000000 96 O 2 3.238154 3.238154 -0.476308 -0.000000 97 Cu 1 5.380814 5.380813 0.238373 0.000000 98 Cu 1 5.380914 5.380916 0.238170 -0.000001 99 Cu 1 5.380976 5.380975 0.238049 0.000000 100 Cu 1 5.380867 5.380866 0.238267 0.000001 101 O 2 3.238187 3.238187 -0.476374 0.000000 102 O 2 3.238195 3.238195 -0.476389 -0.000000 103 Cu 1 5.380826 5.380824 0.238350 0.000001 104 Cu 1 5.380964 5.380967 0.238069 -0.000002 105 Cu 1 5.380961 5.380960 0.238079 0.000001 106 Cu 1 5.380949 5.380949 0.238103 0.000000 107 O 2 3.238150 3.238150 -0.476299 0.000000 108 O 2 3.238140 3.238140 -0.476280 0.000000 109 Cu 1 5.380864 5.380862 0.238274 0.000003 110 Cu 1 5.380944 5.380949 0.238108 -0.000005 111 Cu 1 5.380856 5.380853 0.238292 0.000003 112 Cu 1 5.380993 5.380993 0.238014 -0.000001 113 O 2 3.238153 3.238153 -0.476306 -0.000000 114 O 2 3.238189 3.238189 -0.476377 0.000000 115 Cu 1 5.380837 5.380836 0.238328 0.000001 116 Cu 1 5.380913 5.380916 0.238171 -0.000002 117 Cu 1 5.380969 5.380967 0.238065 0.000002 118 Cu 1 5.380938 5.380938 0.238124 0.000000 119 O 2 3.238199 3.238199 -0.476399 0.000000 120 O 2 3.238197 3.238197 -0.476394 0.000000 121 Cu 1 5.380795 5.380799 0.238407 -0.000004 122 Cu 1 5.380901 5.380902 0.238197 -0.000002 123 Cu 1 5.380932 5.380928 0.238140 0.000003 124 Cu 1 5.380963 5.380961 0.238077 0.000002 125 O 2 3.238199 3.238199 -0.476398 -0.000000 126 O 2 3.238177 3.238177 -0.476354 -0.000000 127 Cu 1 5.380880 5.380882 0.238238 -0.000002 128 Cu 1 5.380885 5.380887 0.238228 -0.000003 129 Cu 1 5.380942 5.380937 0.238122 0.000005 130 Cu 1 5.381030 5.381030 0.237940 0.000001 131 O 2 3.238163 3.238163 -0.476326 0.000000 132 O 2 3.238144 3.238145 -0.476289 -0.000000 133 Cu 1 5.380859 5.380861 0.238280 -0.000002 134 Cu 1 5.380989 5.380993 0.238019 -0.000004 135 Cu 1 5.380930 5.380923 0.238146 0.000007 136 Cu 1 5.380786 5.380787 0.238427 -0.000001 137 O 2 3.238144 3.238144 -0.476288 -0.000000 138 O 2 3.238169 3.238168 -0.476337 0.000000 139 Cu 1 5.380738 5.380741 0.238522 -0.000003 140 Cu 1 5.380953 5.380957 0.238090 -0.000004 141 Cu 1 5.381047 5.381041 0.237912 0.000006 142 Cu 1 5.380945 5.380944 0.238111 0.000001 143 O 2 3.238223 3.238223 -0.476446 -0.000000 144 O 2 3.238181 3.238181 -0.476361 -0.000000 145 Cu 1 5.380790 5.380797 0.238413 -0.000007 146 Cu 1 5.380917 5.380917 0.238166 0.000000 147 Cu 1 5.380932 5.380927 0.238141 0.000005 148 Cu 1 5.381002 5.381001 0.237997 0.000001 149 O 2 3.238185 3.238186 -0.476371 -0.000001 150 O 2 3.238159 3.238159 -0.476317 0.000000 151 Cu 1 5.380810 5.380814 0.238375 -0.000004 152 Cu 1 5.380850 5.380850 0.238300 -0.000000 153 Cu 1 5.381022 5.381015 0.237963 0.000007 154 Cu 1 5.381014 5.381015 0.237971 -0.000001 155 O 2 3.238163 3.238164 -0.476327 -0.000000 156 O 2 3.238168 3.238168 -0.476336 -0.000000 157 Cu 1 5.380944 5.380948 0.238108 -0.000003 158 Cu 1 5.380928 5.380930 0.238142 -0.000002 159 Cu 1 5.380952 5.380943 0.238105 0.000008 160 Cu 1 5.380751 5.380754 0.238496 -0.000003 161 O 2 3.238169 3.238169 -0.476338 -0.000000 162 O 2 3.238181 3.238182 -0.476363 -0.000000 163 Cu 1 5.380788 5.380794 0.238418 -0.000006 164 Cu 1 5.380826 5.380828 0.238346 -0.000002 165 Cu 1 5.381040 5.381031 0.237929 0.000009 166 Cu 1 5.380868 5.380869 0.238264 -0.000001 167 O 2 3.238187 3.238188 -0.476376 -0.000001 168 O 2 3.238185 3.238185 -0.476370 -0.000000 169 Cu 1 5.380942 5.380945 0.238113 -0.000003 170 Cu 1 5.380928 5.380927 0.238145 0.000000 171 Cu 1 5.380869 5.380866 0.238264 0.000003 172 Cu 1 5.380942 5.380943 0.238115 -0.000001 173 O 2 3.238157 3.238157 -0.476314 -0.000000 174 O 2 3.238151 3.238150 -0.476301 0.000000 175 Cu 1 5.380776 5.380778 0.238445 -0.000002 176 Cu 1 5.380939 5.380939 0.238122 -0.000000 177 Cu 1 5.380955 5.380952 0.238093 0.000004 178 Cu 1 5.381022 5.381024 0.237954 -0.000002 179 O 2 3.238157 3.238157 -0.476315 -0.000000 180 O 2 3.238150 3.238150 -0.476300 -0.000000 181 Cu 1 5.380954 5.380953 0.238093 0.000001 182 Cu 1 5.380951 5.380952 0.238098 -0.000001 183 Cu 1 5.380987 5.380981 0.238032 0.000005 184 Cu 1 5.380768 5.380772 0.238461 -0.000004 185 O 2 3.238178 3.238177 -0.476355 0.000000 186 O 2 3.238156 3.238156 -0.476311 -0.000000 187 Cu 1 5.380993 5.380994 0.238013 -0.000002 188 Cu 1 5.380879 5.380879 0.238242 -0.000000 189 Cu 1 5.380895 5.380891 0.238214 0.000004 190 Cu 1 5.380832 5.380834 0.238334 -0.000002 191 O 2 3.238149 3.238149 -0.476297 0.000000 192 O 2 3.238160 3.238160 -0.476320 -0.000000 193 Cu 1 5.380910 5.380910 0.238180 -0.000001 194 Cu 1 5.380850 5.380849 0.238301 0.000000 195 Cu 1 5.380953 5.380953 0.238095 0.000000 196 Cu 1 5.381008 5.381008 0.237983 0.000000 197 O 2 3.238136 3.238137 -0.476273 -0.000000 198 O 2 3.238166 3.238166 -0.476333 0.000000 199 Cu 1 5.380875 5.380875 0.238250 -0.000000 200 Cu 1 5.380823 5.380824 0.238353 -0.000001 201 Cu 1 5.380905 5.380903 0.238192 0.000002 202 Cu 1 5.380948 5.380948 0.238103 -0.000000 203 O 2 3.238148 3.238148 -0.476297 -0.000000 204 O 2 3.238178 3.238178 -0.476355 0.000000 205 Cu 1 5.380901 5.380900 0.238199 0.000001 206 Cu 1 5.380986 5.380989 0.238025 -0.000002 207 Cu 1 5.380878 5.380874 0.238248 0.000004 208 Cu 1 5.380993 5.380994 0.238013 -0.000001 209 O 2 3.238205 3.238205 -0.476410 0.000000 210 O 2 3.238145 3.238146 -0.476291 -0.000000 211 Cu 1 5.380890 5.380890 0.238220 0.000000 212 Cu 1 5.380916 5.380917 0.238167 -0.000002 213 Cu 1 5.380957 5.380956 0.238087 0.000002 214 Cu 1 5.380846 5.380847 0.238306 -0.000001 215 O 2 3.238157 3.238157 -0.476314 0.000000 216 O 2 3.238183 3.238183 -0.476367 0.000000 217 Cu 1 5.380899 5.380903 0.238199 -0.000004 218 Cu 1 5.380955 5.380956 0.238090 -0.000001 219 Cu 1 5.380980 5.380977 0.238043 0.000004 220 Cu 1 5.380834 5.380833 0.238333 0.000002 221 O 2 3.238175 3.238175 -0.476350 -0.000000 222 O 2 3.238167 3.238167 -0.476333 -0.000000 223 Cu 1 5.380940 5.380943 0.238118 -0.000003 224 Cu 1 5.380885 5.380887 0.238227 -0.000002 225 Cu 1 5.381005 5.380999 0.237996 0.000006 226 Cu 1 5.380783 5.380783 0.238434 0.000000 227 O 2 3.238163 3.238163 -0.476325 -0.000000 228 O 2 3.238173 3.238173 -0.476346 -0.000000 229 Cu 1 5.380829 5.380832 0.238338 -0.000003 230 Cu 1 5.380926 5.380930 0.238144 -0.000004 231 Cu 1 5.380926 5.380918 0.238156 0.000007 232 Cu 1 5.380867 5.380867 0.238266 -0.000001 233 O 2 3.238160 3.238160 -0.476319 -0.000000 234 O 2 3.238172 3.238172 -0.476344 -0.000001 235 Cu 1 5.380830 5.380834 0.238336 -0.000004 236 Cu 1 5.380837 5.380840 0.238323 -0.000003 237 Cu 1 5.380988 5.380982 0.238030 0.000006 238 Cu 1 5.380908 5.380907 0.238185 0.000001 239 O 2 3.238168 3.238168 -0.476335 -0.000000 240 O 2 3.238198 3.238198 -0.476396 -0.000000 241 Cu 1 5.380781 5.380789 0.238430 -0.000007 242 Cu 1 5.380808 5.380808 0.238384 0.000000 243 Cu 1 5.381065 5.381059 0.237877 0.000006 244 Cu 1 5.380867 5.380866 0.238267 0.000000 245 O 2 3.238160 3.238160 -0.476321 -0.000000 246 O 2 3.238184 3.238184 -0.476368 -0.000000 247 Cu 1 5.380783 5.380788 0.238429 -0.000005 248 Cu 1 5.380822 5.380822 0.238355 -0.000000 249 Cu 1 5.381084 5.381076 0.237840 0.000007 250 Cu 1 5.380857 5.380858 0.238286 -0.000001 251 O 2 3.238149 3.238149 -0.476298 -0.000000 252 O 2 3.238193 3.238193 -0.476385 0.000000 253 Cu 1 5.380939 5.380943 0.238119 -0.000004 254 Cu 1 5.380863 5.380864 0.238273 -0.000001 255 Cu 1 5.380960 5.380951 0.238089 0.000009 256 Cu 1 5.380744 5.380747 0.238509 -0.000003 257 O 2 3.238184 3.238184 -0.476368 -0.000000 258 O 2 3.238197 3.238197 -0.476395 -0.000000 259 Cu 1 5.380886 5.380892 0.238223 -0.000006 260 Cu 1 5.380859 5.380860 0.238280 -0.000001 261 Cu 1 5.380957 5.380949 0.238094 0.000008 262 Cu 1 5.380861 5.380863 0.238276 -0.000002 263 O 2 3.238141 3.238141 -0.476282 -0.000000 264 O 2 3.238169 3.238170 -0.476339 -0.000000 265 Cu 1 5.380935 5.380939 0.238126 -0.000004 266 Cu 1 5.380853 5.380852 0.238296 0.000001 267 Cu 1 5.381023 5.381020 0.237957 0.000003 268 Cu 1 5.380976 5.380976 0.238048 -0.000001 269 O 2 3.238136 3.238136 -0.476272 -0.000000 270 O 2 3.238138 3.238138 -0.476276 0.000000 271 Cu 1 5.380874 5.380876 0.238250 -0.000002 272 Cu 1 5.380809 5.380807 0.238384 0.000001 273 Cu 1 5.381010 5.381007 0.237983 0.000004 274 Cu 1 5.381011 5.381012 0.237977 -0.000001 275 O 2 3.238187 3.238187 -0.476374 -0.000000 276 O 2 3.238155 3.238156 -0.476311 -0.000000 277 Cu 1 5.380975 5.380976 0.238049 -0.000001 278 Cu 1 5.381057 5.381057 0.237885 -0.000000 279 Cu 1 5.380943 5.380938 0.238119 0.000005 280 Cu 1 5.380860 5.380863 0.238277 -0.000004 281 O 2 3.238195 3.238194 -0.476389 0.000000 282 O 2 3.238125 3.238125 -0.476249 0.000000 283 Cu 1 5.380974 5.380977 0.238049 -0.000002 284 Cu 1 5.380943 5.380942 0.238115 0.000001 285 Cu 1 5.380947 5.380942 0.238110 0.000005 286 Cu 1 5.380846 5.380849 0.238305 -0.000003 287 O 2 3.238146 3.238146 -0.476291 -0.000000 288 O 2 3.238141 3.238141 -0.476281 -0.000000 289 Cu 1 5.380809 5.380808 0.238383 0.000001 290 Cu 1 5.380843 5.380844 0.238313 -0.000001 291 Cu 1 5.381114 5.381117 0.237770 -0.000003 292 Cu 1 5.380989 5.380985 0.238026 0.000004 293 O 2 3.238192 3.238192 -0.476384 -0.000000 294 O 2 3.238173 3.238173 -0.476346 -0.000000 295 Cu 1 5.380897 5.380895 0.238208 0.000001 296 Cu 1 5.380914 5.380917 0.238169 -0.000003 297 Cu 1 5.380974 5.380975 0.238051 -0.000001 298 Cu 1 5.380891 5.380888 0.238221 0.000003 299 O 2 3.238171 3.238171 -0.476341 -0.000000 300 O 2 3.238169 3.238169 -0.476338 -0.000000 301 Cu 1 5.380895 5.380892 0.238213 0.000003 302 Cu 1 5.380963 5.380968 0.238068 -0.000005 303 Cu 1 5.380932 5.380932 0.238136 0.000000 304 Cu 1 5.380876 5.380875 0.238249 0.000001 305 O 2 3.238193 3.238193 -0.476386 -0.000000 306 O 2 3.238172 3.238172 -0.476344 0.000000 307 Cu 1 5.380976 5.380973 0.238051 0.000003 308 Cu 1 5.380854 5.380857 0.238289 -0.000003 309 Cu 1 5.381007 5.381009 0.237984 -0.000002 310 Cu 1 5.380869 5.380867 0.238264 0.000002 311 O 2 3.238206 3.238206 -0.476412 -0.000000 312 O 2 3.238191 3.238191 -0.476381 0.000000 313 Cu 1 5.380849 5.380853 0.238298 -0.000004 314 Cu 1 5.380973 5.380974 0.238054 -0.000001 315 Cu 1 5.381055 5.381054 0.237891 0.000001 316 Cu 1 5.380797 5.380792 0.238410 0.000005 317 O 2 3.238194 3.238194 -0.476388 -0.000000 318 O 2 3.238195 3.238195 -0.476391 -0.000000 319 Cu 1 5.380885 5.380888 0.238226 -0.000003 320 Cu 1 5.380959 5.380962 0.238079 -0.000004 321 Cu 1 5.380980 5.380976 0.238044 0.000004 322 Cu 1 5.380852 5.380849 0.238299 0.000003 323 O 2 3.238189 3.238189 -0.476377 0.000000 324 O 2 3.238173 3.238173 -0.476346 -0.000000 325 Cu 1 5.380786 5.380787 0.238426 -0.000001 326 Cu 1 5.380970 5.380976 0.238053 -0.000006 327 Cu 1 5.381039 5.381034 0.237927 0.000005 328 Cu 1 5.380858 5.380856 0.238286 0.000001 329 O 2 3.238159 3.238159 -0.476318 -0.000000 330 O 2 3.238173 3.238174 -0.476347 -0.000001 331 Cu 1 5.380856 5.380858 0.238285 -0.000002 332 Cu 1 5.380933 5.380937 0.238130 -0.000005 333 Cu 1 5.381138 5.381135 0.237727 0.000003 334 Cu 1 5.380757 5.380754 0.238489 0.000003 335 O 2 3.238176 3.238176 -0.476353 0.000000 336 O 2 3.238205 3.238206 -0.476411 -0.000000 337 Cu 1 5.380889 5.380896 0.238215 -0.000007 338 Cu 1 5.380920 5.380921 0.238159 -0.000000 339 Cu 1 5.380945 5.380941 0.238115 0.000004 340 Cu 1 5.381005 5.381001 0.237994 0.000005 341 O 2 3.238188 3.238188 -0.476377 0.000000 342 O 2 3.238170 3.238171 -0.476341 -0.000001 343 Cu 1 5.380864 5.380869 0.238267 -0.000005 344 Cu 1 5.380928 5.380929 0.238144 -0.000001 345 Cu 1 5.380962 5.380957 0.238081 0.000005 346 Cu 1 5.380942 5.380941 0.238116 0.000001 347 O 2 3.238176 3.238176 -0.476352 -0.000000 348 O 2 3.238162 3.238162 -0.476324 -0.000000 349 Cu 1 5.380902 5.380905 0.238194 -0.000003 350 Cu 1 5.380944 5.380947 0.238108 -0.000003 351 Cu 1 5.380937 5.380930 0.238132 0.000007 352 Cu 1 5.380805 5.380807 0.238388 -0.000001 353 O 2 3.238144 3.238143 -0.476287 0.000000 354 O 2 3.238179 3.238179 -0.476358 -0.000000 355 Cu 1 5.380896 5.380900 0.238204 -0.000004 356 Cu 1 5.380914 5.380917 0.238169 -0.000003 357 Cu 1 5.380942 5.380936 0.238122 0.000006 358 Cu 1 5.380850 5.380849 0.238302 0.000001 359 O 2 3.238149 3.238148 -0.476297 0.000001 360 O 2 3.238195 3.238196 -0.476391 -0.000000 361 Cu 1 5.380860 5.380863 0.238277 -0.000003 362 Cu 1 5.380821 5.380821 0.238358 0.000000 363 Cu 1 5.380966 5.380967 0.238067 -0.000000 364 Cu 1 5.381031 5.381028 0.237941 0.000003 365 O 2 3.238179 3.238179 -0.476358 0.000000 366 O 2 3.238185 3.238185 -0.476371 -0.000000 367 Cu 1 5.380833 5.380834 0.238333 -0.000001 368 Cu 1 5.380846 5.380847 0.238308 -0.000001 369 Cu 1 5.380999 5.380998 0.238003 0.000001 370 Cu 1 5.380915 5.380914 0.238171 0.000001 371 O 2 3.238171 3.238171 -0.476342 -0.000000 372 O 2 3.238169 3.238169 -0.476338 0.000000 373 Cu 1 5.381009 5.381008 0.237984 0.000001 374 Cu 1 5.380793 5.380796 0.238411 -0.000003 375 Cu 1 5.380881 5.380878 0.238241 0.000002 376 Cu 1 5.380917 5.380918 0.238165 -0.000001 377 O 2 3.238152 3.238153 -0.476305 -0.000000 378 O 2 3.238168 3.238168 -0.476336 0.000000 379 Cu 1 5.381003 5.381003 0.237994 0.000000 380 Cu 1 5.380817 5.380818 0.238365 -0.000001 381 Cu 1 5.380816 5.380816 0.238368 0.000001 382 Cu 1 5.381009 5.381009 0.237982 0.000000 383 O 2 3.238139 3.238139 -0.476278 -0.000000 384 O 2 3.238203 3.238203 -0.476405 0.000000 # Total charge and spin 1792.000000 1792.000002 -0.000002 -0.000002 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.687 5.687 -0.000 -0.375 2 Cu 1 11.000 5.687 5.687 0.000 -0.375 3 Cu 1 11.000 5.688 5.688 0.000 -0.375 4 Cu 1 11.000 5.687 5.687 -0.000 -0.375 5 O 2 6.000 2.625 2.625 -0.000 0.750 6 O 2 6.000 2.625 2.625 -0.000 0.750 7 Cu 1 11.000 5.687 5.687 -0.000 -0.375 8 Cu 1 11.000 5.688 5.688 0.000 -0.376 9 Cu 1 11.000 5.688 5.688 0.000 -0.375 10 Cu 1 11.000 5.687 5.687 -0.000 -0.375 11 O 2 6.000 2.625 2.625 0.000 0.750 12 O 2 6.000 2.625 2.625 0.000 0.750 13 Cu 1 11.000 5.687 5.687 -0.000 -0.375 14 Cu 1 11.000 5.688 5.688 0.000 -0.375 15 Cu 1 11.000 5.688 5.688 0.000 -0.375 16 Cu 1 11.000 5.688 5.688 -0.000 -0.375 17 O 2 6.000 2.625 2.625 -0.000 0.750 18 O 2 6.000 2.625 2.625 0.000 0.750 19 Cu 1 11.000 5.688 5.688 -0.000 -0.375 20 Cu 1 11.000 5.687 5.687 0.000 -0.375 21 Cu 1 11.000 5.688 5.688 0.000 -0.375 22 Cu 1 11.000 5.688 5.688 -0.000 -0.375 23 O 2 6.000 2.625 2.625 -0.000 0.750 24 O 2 6.000 2.625 2.625 -0.000 0.750 25 Cu 1 11.000 5.687 5.687 0.000 -0.375 26 Cu 1 11.000 5.688 5.688 0.000 -0.375 27 Cu 1 11.000 5.688 5.688 -0.000 -0.375 28 Cu 1 11.000 5.688 5.688 -0.000 -0.375 29 O 2 6.000 2.625 2.625 -0.000 0.750 30 O 2 6.000 2.625 2.625 0.000 0.750 31 Cu 1 11.000 5.688 5.688 0.000 -0.375 32 Cu 1 11.000 5.688 5.688 0.000 -0.375 33 Cu 1 11.000 5.687 5.687 -0.000 -0.375 34 Cu 1 11.000 5.688 5.688 -0.000 -0.376 35 O 2 6.000 2.625 2.625 0.000 0.750 36 O 2 6.000 2.625 2.625 -0.000 0.750 37 Cu 1 11.000 5.688 5.688 0.000 -0.375 38 Cu 1 11.000 5.688 5.688 0.000 -0.375 39 Cu 1 11.000 5.687 5.687 -0.000 -0.375 40 Cu 1 11.000 5.688 5.688 -0.000 -0.375 41 O 2 6.000 2.625 2.625 -0.000 0.750 42 O 2 6.000 2.625 2.625 0.000 0.750 43 Cu 1 11.000 5.688 5.688 0.000 -0.375 44 Cu 1 11.000 5.688 5.688 0.000 -0.375 45 Cu 1 11.000 5.688 5.688 -0.000 -0.375 46 Cu 1 11.000 5.687 5.687 -0.000 -0.375 47 O 2 6.000 2.625 2.625 0.000 0.750 48 O 2 6.000 2.625 2.625 0.000 0.750 49 Cu 1 11.000 5.688 5.688 0.000 -0.375 50 Cu 1 11.000 5.687 5.687 0.000 -0.375 51 Cu 1 11.000 5.688 5.688 -0.000 -0.375 52 Cu 1 11.000 5.688 5.688 -0.000 -0.375 53 O 2 6.000 2.625 2.625 -0.000 0.750 54 O 2 6.000 2.625 2.625 0.000 0.750 55 Cu 1 11.000 5.688 5.688 0.000 -0.375 56 Cu 1 11.000 5.688 5.688 0.000 -0.375 57 Cu 1 11.000 5.687 5.687 -0.000 -0.375 58 Cu 1 11.000 5.688 5.688 -0.000 -0.376 59 O 2 6.000 2.625 2.625 -0.000 0.750 60 O 2 6.000 2.625 2.625 0.000 0.750 61 Cu 1 11.000 5.688 5.688 0.000 -0.375 62 Cu 1 11.000 5.688 5.688 0.000 -0.375 63 Cu 1 11.000 5.687 5.687 -0.000 -0.375 64 Cu 1 11.000 5.688 5.688 0.000 -0.376 65 O 2 6.000 2.625 2.625 -0.000 0.750 66 O 2 6.000 2.625 2.625 0.000 0.751 67 Cu 1 11.000 5.688 5.688 0.000 -0.375 68 Cu 1 11.000 5.687 5.687 0.000 -0.375 69 Cu 1 11.000 5.688 5.688 -0.000 -0.375 70 Cu 1 11.000 5.688 5.688 -0.000 -0.375 71 O 2 6.000 2.625 2.625 0.000 0.750 72 O 2 6.000 2.625 2.625 -0.000 0.750 73 Cu 1 11.000 5.688 5.688 0.000 -0.375 74 Cu 1 11.000 5.687 5.687 0.000 -0.375 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5.688 5.688 0.000 -0.375 298 Cu 1 11.000 5.688 5.688 -0.000 -0.375 299 O 2 6.000 2.625 2.625 -0.000 0.750 300 O 2 6.000 2.625 2.625 -0.000 0.750 301 Cu 1 11.000 5.687 5.687 -0.000 -0.375 302 Cu 1 11.000 5.688 5.688 0.000 -0.376 303 Cu 1 11.000 5.688 5.688 0.000 -0.375 304 Cu 1 11.000 5.688 5.688 -0.000 -0.375 305 O 2 6.000 2.625 2.625 -0.000 0.750 306 O 2 6.000 2.625 2.625 0.000 0.750 307 Cu 1 11.000 5.688 5.688 -0.000 -0.375 308 Cu 1 11.000 5.688 5.688 0.000 -0.375 309 Cu 1 11.000 5.688 5.688 0.000 -0.375 310 Cu 1 11.000 5.687 5.687 -0.000 -0.375 311 O 2 6.000 2.625 2.625 -0.000 0.750 312 O 2 6.000 2.625 2.625 0.000 0.750 313 Cu 1 11.000 5.688 5.688 0.000 -0.375 314 Cu 1 11.000 5.688 5.688 0.000 -0.375 315 Cu 1 11.000 5.688 5.688 0.000 -0.375 316 Cu 1 11.000 5.688 5.688 -0.000 -0.375 317 O 2 6.000 2.625 2.625 -0.000 0.750 318 O 2 6.000 2.625 2.625 -0.000 0.750 319 Cu 1 11.000 5.688 5.688 0.000 -0.375 320 Cu 1 11.000 5.688 5.688 0.000 -0.375 321 Cu 1 11.000 5.687 5.687 -0.000 -0.375 322 Cu 1 11.000 5.688 5.688 -0.000 -0.375 323 O 2 6.000 2.625 2.625 0.000 0.750 324 O 2 6.000 2.625 2.625 0.000 0.750 325 Cu 1 11.000 5.688 5.688 0.000 -0.375 326 Cu 1 11.000 5.688 5.688 0.000 -0.375 327 Cu 1 11.000 5.688 5.688 -0.000 -0.375 328 Cu 1 11.000 5.688 5.688 -0.000 -0.375 329 O 2 6.000 2.625 2.625 0.000 0.750 330 O 2 6.000 2.625 2.625 -0.000 0.750 331 Cu 1 11.000 5.688 5.688 0.000 -0.375 332 Cu 1 11.000 5.688 5.688 0.000 -0.375 333 Cu 1 11.000 5.688 5.688 -0.000 -0.375 334 Cu 1 11.000 5.688 5.688 -0.000 -0.375 335 O 2 6.000 2.625 2.625 0.000 0.750 336 O 2 6.000 2.625 2.625 -0.000 0.750 337 Cu 1 11.000 5.688 5.688 0.000 -0.375 338 Cu 1 11.000 5.688 5.688 -0.000 -0.375 339 Cu 1 11.000 5.688 5.688 -0.000 -0.375 340 Cu 1 11.000 5.688 5.688 -0.000 -0.375 341 O 2 6.000 2.625 2.625 0.000 0.750 342 O 2 6.000 2.625 2.625 -0.000 0.751 343 Cu 1 11.000 5.688 5.688 0.000 -0.375 344 Cu 1 11.000 5.688 5.688 0.000 -0.375 345 Cu 1 11.000 5.688 5.688 -0.000 -0.375 346 Cu 1 11.000 5.688 5.688 -0.000 -0.375 347 O 2 6.000 2.625 2.625 -0.000 0.750 348 O 2 6.000 2.625 2.625 -0.000 0.750 349 Cu 1 11.000 5.688 5.688 0.000 -0.375 350 Cu 1 11.000 5.688 5.688 0.000 -0.376 351 Cu 1 11.000 5.687 5.687 -0.000 -0.375 352 Cu 1 11.000 5.688 5.688 0.000 -0.375 353 O 2 6.000 2.625 2.625 0.000 0.751 354 O 2 6.000 2.625 2.625 -0.000 0.750 355 Cu 1 11.000 5.688 5.688 0.000 -0.375 356 Cu 1 11.000 5.688 5.688 0.000 -0.375 357 Cu 1 11.000 5.687 5.687 -0.000 -0.375 358 Cu 1 11.000 5.687 5.687 -0.000 -0.375 359 O 2 6.000 2.625 2.625 0.000 0.751 360 O 2 6.000 2.625 2.625 -0.000 0.750 361 Cu 1 11.000 5.687 5.687 0.000 -0.375 362 Cu 1 11.000 5.688 5.688 -0.000 -0.375 363 Cu 1 11.000 5.688 5.688 0.000 -0.376 364 Cu 1 11.000 5.687 5.687 -0.000 -0.375 365 O 2 6.000 2.625 2.625 0.000 0.750 366 O 2 6.000 2.625 2.625 -0.000 0.750 367 Cu 1 11.000 5.687 5.687 0.000 -0.375 368 Cu 1 11.000 5.688 5.688 0.000 -0.375 369 Cu 1 11.000 5.688 5.688 -0.000 -0.376 370 Cu 1 11.000 5.688 5.688 -0.000 -0.375 371 O 2 6.000 2.625 2.625 -0.000 0.750 372 O 2 6.000 2.625 2.625 0.000 0.750 373 Cu 1 11.000 5.688 5.688 -0.000 -0.375 374 Cu 1 11.000 5.688 5.688 0.000 -0.375 375 Cu 1 11.000 5.688 5.688 -0.000 -0.375 376 Cu 1 11.000 5.688 5.688 0.000 -0.375 377 O 2 6.000 2.625 2.625 -0.000 0.751 378 O 2 6.000 2.625 2.625 0.000 0.750 379 Cu 1 11.000 5.688 5.688 -0.000 -0.375 380 Cu 1 11.000 5.688 5.688 0.000 -0.375 381 Cu 1 11.000 5.687 5.687 0.000 -0.375 382 Cu 1 11.000 5.688 5.688 -0.000 -0.375 383 O 2 6.000 2.625 2.625 -0.000 0.751 384 O 2 6.000 2.625 2.625 0.000 0.750 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.724 124 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.724 148 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.724 212 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.724 284 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.724 350 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.724 374 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.724 380 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.724 1 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.724 2 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.724 3 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.724 4 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.724 7 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.724 8 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.724 9 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.724 10 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.724 13 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.724 14 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.724 15 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.724 16 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.724 19 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.724 20 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.724 21 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.724 22 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.724 25 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.724 26 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.724 27 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.724 28 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.724 31 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.724 32 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.724 33 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.724 34 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.724 37 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.724 38 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.724 39 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.724 40 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.724 43 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.724 44 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.724 45 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.724 46 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.724 49 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.724 50 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.724 51 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.724 52 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.724 55 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.724 56 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.724 57 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.724 58 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.724 61 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.724 62 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.724 63 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.724 64 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.724 67 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.724 68 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.724 69 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.724 70 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.724 73 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.724 74 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.724 75 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.724 76 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.724 79 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.724 80 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.724 81 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.724 82 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.724 85 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.724 86 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.724 87 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.724 88 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.724 91 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.724 92 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.724 93 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.724 94 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.724 97 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.724 98 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.724 99 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.724 100 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.724 103 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.724 104 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.724 105 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.724 106 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.724 109 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.724 110 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.724 111 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.724 112 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.724 115 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.724 116 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.724 117 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.724 118 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.724 121 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.724 122 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.724 123 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.724 124 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.724 127 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.724 128 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.724 129 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.724 130 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.724 133 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.724 134 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.724 135 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.724 136 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.724 139 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.724 140 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.724 141 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.724 142 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.724 145 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.724 146 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.724 147 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.724 148 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.724 151 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.724 152 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.724 153 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.724 154 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.724 157 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.724 158 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.724 159 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.724 160 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.724 163 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.724 164 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.724 165 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.724 166 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.724 169 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.724 170 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.724 171 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.724 172 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.724 175 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.724 176 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.724 177 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.724 178 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.724 181 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.724 182 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.724 183 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.724 184 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.724 187 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.724 188 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.724 189 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.724 190 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.724 193 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.724 194 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.724 195 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.724 196 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.724 199 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.724 200 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.724 201 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.724 202 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.724 205 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.724 206 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.724 207 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.724 208 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.724 211 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.724 212 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.724 213 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.724 214 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.724 217 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.724 218 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.724 219 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.724 220 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.724 223 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.724 224 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.724 225 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.724 226 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.724 229 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.724 230 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.724 231 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.724 232 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.724 235 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.724 236 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.724 237 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.724 238 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.724 241 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.724 242 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.724 243 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.724 244 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.724 247 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.724 248 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.724 249 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.724 250 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.724 253 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.724 254 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.724 255 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.724 256 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.724 259 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.724 260 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.724 261 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.724 262 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.724 265 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.724 266 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.724 267 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.724 268 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.724 271 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.724 272 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.724 273 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.724 274 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.724 277 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.724 278 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.724 279 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.724 280 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.724 283 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.724 284 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.724 285 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.724 286 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.724 289 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.724 290 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.724 291 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.724 292 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.724 295 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.724 296 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.724 297 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.724 298 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.724 301 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.724 302 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.724 303 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.724 304 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.724 307 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.724 308 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.724 309 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.724 310 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.724 313 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.724 314 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.724 315 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.724 316 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.724 319 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.724 320 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.724 321 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.724 322 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.724 325 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.724 326 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.724 327 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.724 328 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.724 331 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.724 332 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.724 333 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.724 334 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.724 337 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.724 338 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.724 339 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.724 340 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.724 343 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.724 344 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.724 345 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.724 346 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.724 349 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.724 350 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.724 351 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.724 352 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.724 355 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.724 356 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.724 357 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.724 358 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.724 361 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.724 362 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.724 363 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.724 364 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.724 367 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.724 368 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.724 369 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.724 370 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.724 373 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.724 374 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.724 375 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.724 376 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.724 379 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.724 380 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.724 381 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.724 382 2 0.012 0.012 0.012 0.012 0.012 0.059 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.774177545683415 -------- Informations at step = 2 ------------ Optimization Method = BFGS Total Energy = -14340.7741775457 Internal Pressure [bar] = -7489.4829102213 Real energy change = 0.3937673786 Predicted change in energy = -0.0374729314 Scaling factor = 0.5653827623 Step size = 0.1889726133 Trust radius = 0.1889726133 Decrease in energy = NO Used time = 334.816 Convergence check : Max. step size = 0.1889726133 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0096339980 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0263500493 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0013443811 Conv. limit for RMS grad. = 0.0003000000 Conv. for gradients = NO Pressure Deviation [bar] = -7589.4829102213 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 3 -------------------------- CELL| Volume [angstrom^3]: 4801.610 CELL| Vector a [angstrom]: 16.871 0.000 0.000 |a| = 16.871 CELL| Vector b [angstrom]: -0.000 16.871 0.000 |b| = 16.871 CELL| Vector c [angstrom]: 0.000 0.000 16.870 |c| = 16.870 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 89.999 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 409216 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2413184 PW_GRID| Information for grid number 13 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3215E-02 Volume (a.u.^3) 32402.8737 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 14 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1875E-01 Volume (a.u.^3) 32402.8737 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 15 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8681E-01 Volume (a.u.^3) 32402.8737 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 16 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5063 Volume (a.u.^3) 32402.8737 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 13 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 14 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 15 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 16 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 1 B(1) = 2.500000 B(2) = -2.000000 B(3) = 0.500000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 1 B(1) = 2.500000 B(2) = -2.000000 B(3) = 0.500000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 62.8 0.00003901 -14340.3334493963 -1.43E+04 2 OT DIIS 0.15E+00 17.5 0.00002773 -14340.4371133657 -1.04E-01 3 OT DIIS 0.15E+00 14.4 0.00001813 -14340.5689085369 -1.32E-01 4 OT DIIS 0.15E+00 14.9 0.00001404 -14340.6257865766 -5.69E-02 5 OT DIIS 0.15E+00 14.2 0.00001086 -14340.6082247078 1.76E-02 6 OT DIIS 0.15E+00 15.4 0.00000798 -14340.5949384934 1.33E-02 7 OT DIIS 0.15E+00 15.5 0.00000655 -14340.5926411194 2.30E-03 8 OT DIIS 0.15E+00 15.8 0.00000529 -14340.5942357888 -1.59E-03 9 OT DIIS 0.15E+00 14.8 0.00000448 -14340.5935789587 6.57E-04 10 OT DIIS 0.15E+00 16.2 0.00000372 -14340.5922670632 1.31E-03 11 OT DIIS 0.15E+00 15.8 0.00000276 -14340.5956064651 -3.34E-03 12 OT DIIS 0.15E+00 18.7 0.00000224 -14340.5996060939 -4.00E-03 13 OT DIIS 0.15E+00 16.2 0.00000179 -14340.5990099420 5.96E-04 14 OT DIIS 0.15E+00 18.9 0.00000161 -14340.5994061511 -3.96E-04 15 OT DIIS 0.15E+00 17.8 0.00000126 -14340.6026378017 -3.23E-03 16 OT DIIS 0.15E+00 16.0 0.00000106 -14340.6010560295 1.58E-03 17 OT DIIS 0.15E+00 18.1 0.00000090 -14340.5993769681 1.68E-03 *** SCF run converged in 17 steps *** Electronic density on regular grids: -3583.9995024341 0.0004975659 Core density on regular grids: 3583.9999683713 -0.0000316287 Total charge density on r-space grids: 0.0004659372 Total charge density g-space grids: 0.0004659372 Overlap energy of the core charge distribution: 0.00003297566389 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7155.46325937816437 Hartree energy: 2736.13442098724954 Exchange-correlation energy: -2446.65606999172451 Dispersion energy: -3.54665308104366 DFT+U energy: 20.47008224841601 Total energy: -14340.59937696805900 Integrated absolute spin density : 0.0046281502 Ideal and single determinant S**2 : 0.000000 0.000005 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.381463 5.381471 0.237066 -0.000008 2 Cu 1 5.381580 5.381576 0.236844 0.000003 3 Cu 1 5.381665 5.381650 0.236686 0.000015 4 Cu 1 5.381345 5.381356 0.237300 -0.000011 5 O 2 3.236964 3.236964 -0.473928 -0.000000 6 O 2 3.237016 3.237016 -0.474032 0.000000 7 Cu 1 5.381325 5.381336 0.237339 -0.000011 8 Cu 1 5.381780 5.381764 0.236455 0.000016 9 Cu 1 5.381593 5.381586 0.236821 0.000007 10 Cu 1 5.381399 5.381409 0.237193 -0.000010 11 O 2 3.236973 3.236976 -0.473949 -0.000003 12 O 2 3.236953 3.236955 -0.473909 -0.000002 13 Cu 1 5.381212 5.381231 0.237558 -0.000019 14 Cu 1 5.381738 5.381716 0.236545 0.000022 15 Cu 1 5.381662 5.381655 0.236683 0.000006 16 Cu 1 5.381503 5.381511 0.236986 -0.000008 17 O 2 3.236919 3.236920 -0.473839 -0.000001 18 O 2 3.236950 3.236951 -0.473901 -0.000001 19 Cu 1 5.381448 5.381462 0.237089 -0.000014 20 Cu 1 5.381497 5.381490 0.237013 0.000007 21 Cu 1 5.381765 5.381750 0.236486 0.000015 22 Cu 1 5.381428 5.381438 0.237134 -0.000010 23 O 2 3.236954 3.236955 -0.473909 -0.000000 24 O 2 3.236968 3.236966 -0.473935 0.000002 25 Cu 1 5.381639 5.381633 0.236728 0.000006 26 Cu 1 5.381437 5.381432 0.237132 0.000005 27 Cu 1 5.381653 5.381648 0.236699 0.000006 28 Cu 1 5.381483 5.381498 0.237019 -0.000016 29 O 2 3.237006 3.237005 -0.474011 0.000001 30 O 2 3.236954 3.236952 -0.473906 0.000002 31 Cu 1 5.381546 5.381545 0.236909 0.000001 32 Cu 1 5.381586 5.381574 0.236840 0.000012 33 Cu 1 5.381368 5.381374 0.237259 -0.000006 34 Cu 1 5.381625 5.381632 0.236743 -0.000006 35 O 2 3.236972 3.236972 -0.473945 0.000000 36 O 2 3.236935 3.236935 -0.473871 0.000000 37 Cu 1 5.381554 5.381556 0.236890 -0.000002 38 Cu 1 5.381660 5.381640 0.236700 0.000020 39 Cu 1 5.381365 5.381376 0.237259 -0.000012 40 Cu 1 5.381575 5.381580 0.236845 -0.000005 41 O 2 3.236954 3.236954 -0.473908 -0.000001 42 O 2 3.236931 3.236931 -0.473862 -0.000001 43 Cu 1 5.381684 5.381680 0.236636 0.000003 44 Cu 1 5.381592 5.381578 0.236830 0.000015 45 Cu 1 5.381588 5.381588 0.236824 -0.000001 46 Cu 1 5.381349 5.381363 0.237288 -0.000014 47 O 2 3.236989 3.236990 -0.473979 -0.000001 48 O 2 3.236945 3.236946 -0.473892 -0.000001 49 Cu 1 5.381821 5.381799 0.236380 0.000021 50 Cu 1 5.381427 5.381426 0.237147 0.000001 51 Cu 1 5.381419 5.381430 0.237150 -0.000011 52 Cu 1 5.381385 5.381397 0.237219 -0.000012 53 O 2 3.236946 3.236948 -0.473894 -0.000002 54 O 2 3.236971 3.236972 -0.473943 -0.000002 55 Cu 1 5.381594 5.381582 0.236824 0.000012 56 Cu 1 5.381568 5.381564 0.236868 0.000004 57 Cu 1 5.381272 5.381286 0.237441 -0.000014 58 Cu 1 5.381688 5.381689 0.236623 -0.000001 59 O 2 3.236961 3.236961 -0.473921 -0.000000 60 O 2 3.236932 3.236932 -0.473864 -0.000000 61 Cu 1 5.381677 5.381673 0.236651 0.000004 62 Cu 1 5.381578 5.381569 0.236853 0.000010 63 Cu 1 5.381257 5.381278 0.237465 -0.000020 64 Cu 1 5.381701 5.381693 0.236606 0.000007 65 O 2 3.236936 3.236936 -0.473873 0.000000 66 O 2 3.236858 3.236859 -0.473717 -0.000001 67 Cu 1 5.381767 5.381753 0.236480 0.000015 68 Cu 1 5.381478 5.381470 0.237052 0.000008 69 Cu 1 5.381367 5.381385 0.237249 -0.000018 70 Cu 1 5.381603 5.381606 0.236792 -0.000003 71 O 2 3.236956 3.236957 -0.473913 -0.000002 72 O 2 3.236953 3.236953 -0.473906 -0.000000 73 Cu 1 5.381558 5.381551 0.236890 0.000007 74 Cu 1 5.381568 5.381567 0.236865 0.000001 75 Cu 1 5.381559 5.381558 0.236883 0.000002 76 Cu 1 5.381388 5.381396 0.237216 -0.000009 77 O 2 3.236963 3.236962 -0.473925 0.000001 78 O 2 3.236938 3.236937 -0.473875 0.000000 79 Cu 1 5.381465 5.381467 0.237068 -0.000002 80 Cu 1 5.381632 5.381624 0.236743 0.000008 81 Cu 1 5.381509 5.381508 0.236983 0.000001 82 Cu 1 5.381616 5.381620 0.236764 -0.000003 83 O 2 3.236945 3.236945 -0.473890 -0.000001 84 O 2 3.236917 3.236918 -0.473835 -0.000000 85 Cu 1 5.381257 5.381271 0.237472 -0.000014 86 Cu 1 5.381635 5.381625 0.236741 0.000010 87 Cu 1 5.381564 5.381565 0.236871 -0.000001 88 Cu 1 5.381643 5.381638 0.236719 0.000004 89 O 2 3.236909 3.236910 -0.473819 -0.000000 90 O 2 3.236924 3.236925 -0.473849 -0.000001 91 Cu 1 5.381562 5.381566 0.236872 -0.000004 92 Cu 1 5.381696 5.381691 0.236614 0.000005 93 Cu 1 5.381651 5.381652 0.236697 -0.000000 94 Cu 1 5.381317 5.381318 0.237365 -0.000001 95 O 2 3.236949 3.236948 -0.473897 0.000001 96 O 2 3.236905 3.236905 -0.473809 -0.000000 97 Cu 1 5.381474 5.381479 0.237047 -0.000005 98 Cu 1 5.381632 5.381630 0.236737 0.000002 99 Cu 1 5.381516 5.381514 0.236970 0.000002 100 Cu 1 5.381502 5.381501 0.236998 0.000001 101 O 2 3.236952 3.236953 -0.473905 -0.000001 102 O 2 3.236985 3.236984 -0.473970 0.000001 103 Cu 1 5.381449 5.381456 0.237095 -0.000007 104 Cu 1 5.381746 5.381736 0.236518 0.000010 105 Cu 1 5.381434 5.381436 0.237130 -0.000002 106 Cu 1 5.381552 5.381551 0.236897 0.000001 107 O 2 3.236913 3.236913 -0.473826 -0.000000 108 O 2 3.236878 3.236879 -0.473757 -0.000002 109 Cu 1 5.381450 5.381458 0.237092 -0.000008 110 Cu 1 5.381513 5.381500 0.236988 0.000013 111 Cu 1 5.381580 5.381584 0.236836 -0.000004 112 Cu 1 5.381489 5.381490 0.237021 -0.000001 113 O 2 3.236885 3.236885 -0.473771 0.000000 114 O 2 3.236914 3.236913 -0.473828 0.000001 115 Cu 1 5.381437 5.381445 0.237118 -0.000008 116 Cu 1 5.381633 5.381626 0.236741 0.000006 117 Cu 1 5.381532 5.381533 0.236934 -0.000001 118 Cu 1 5.381496 5.381495 0.237009 0.000001 119 O 2 3.236942 3.236942 -0.473884 0.000000 120 O 2 3.236944 3.236943 -0.473887 0.000000 121 Cu 1 5.381510 5.381504 0.236986 0.000006 122 Cu 1 5.381490 5.381485 0.237025 0.000005 123 Cu 1 5.381460 5.381466 0.237074 -0.000006 124 Cu 1 5.381615 5.381620 0.236765 -0.000006 125 O 2 3.236981 3.236983 -0.473963 -0.000002 126 O 2 3.236931 3.236930 -0.473861 0.000001 127 Cu 1 5.381509 5.381505 0.236987 0.000004 128 Cu 1 5.381561 5.381553 0.236886 0.000008 129 Cu 1 5.381492 5.381504 0.237004 -0.000012 130 Cu 1 5.381619 5.381619 0.236762 -0.000000 131 O 2 3.236931 3.236932 -0.473863 -0.000001 132 O 2 3.236875 3.236874 -0.473749 0.000001 133 Cu 1 5.381678 5.381673 0.236648 0.000005 134 Cu 1 5.381648 5.381633 0.236719 0.000015 135 Cu 1 5.381452 5.381470 0.237078 -0.000018 136 Cu 1 5.381335 5.381336 0.237329 -0.000000 137 O 2 3.236873 3.236874 -0.473747 -0.000000 138 O 2 3.236919 3.236921 -0.473839 -0.000002 139 Cu 1 5.381674 5.381665 0.236661 0.000009 140 Cu 1 5.381532 5.381521 0.236947 0.000011 141 Cu 1 5.381459 5.381471 0.237070 -0.000012 142 Cu 1 5.381482 5.381489 0.237028 -0.000007 143 O 2 3.236974 3.236975 -0.473949 -0.000002 144 O 2 3.236922 3.236921 -0.473843 0.000000 145 Cu 1 5.381722 5.381699 0.236579 0.000023 146 Cu 1 5.381561 5.381563 0.236876 -0.000001 147 Cu 1 5.381232 5.381252 0.237516 -0.000020 148 Cu 1 5.381630 5.381631 0.236739 -0.000002 149 O 2 3.236946 3.236947 -0.473893 -0.000001 150 O 2 3.236899 3.236900 -0.473800 -0.000001 151 Cu 1 5.381710 5.381697 0.236593 0.000014 152 Cu 1 5.381361 5.381364 0.237275 -0.000003 153 Cu 1 5.381452 5.381471 0.237077 -0.000019 154 Cu 1 5.381659 5.381651 0.236690 0.000007 155 O 2 3.236901 3.236901 -0.473802 0.000000 156 O 2 3.236916 3.236916 -0.473832 -0.000001 157 Cu 1 5.381759 5.381748 0.236493 0.000011 158 Cu 1 5.381409 5.381408 0.237182 0.000001 159 Cu 1 5.381317 5.381342 0.237341 -0.000025 160 Cu 1 5.381623 5.381611 0.236766 0.000012 161 O 2 3.236917 3.236918 -0.473835 -0.000001 162 O 2 3.236928 3.236929 -0.473857 -0.000000 163 Cu 1 5.381773 5.381753 0.236475 0.000020 164 Cu 1 5.381470 5.381466 0.237063 0.000004 165 Cu 1 5.381322 5.381350 0.237327 -0.000028 166 Cu 1 5.381555 5.381550 0.236895 0.000005 167 O 2 3.236940 3.236942 -0.473881 -0.000002 168 O 2 3.236941 3.236943 -0.473884 -0.000001 169 Cu 1 5.381691 5.381681 0.236629 0.000010 170 Cu 1 5.381558 5.381560 0.236883 -0.000002 171 Cu 1 5.381365 5.381375 0.237259 -0.000010 172 Cu 1 5.381567 5.381561 0.236873 0.000006 173 O 2 3.236895 3.236896 -0.473790 -0.000001 174 O 2 3.236909 3.236910 -0.473819 -0.000001 175 Cu 1 5.381423 5.381418 0.237159 0.000004 176 Cu 1 5.381560 5.381561 0.236879 -0.000001 177 Cu 1 5.381574 5.381581 0.236844 -0.000007 178 Cu 1 5.381696 5.381689 0.236615 0.000007 179 O 2 3.236919 3.236920 -0.473839 -0.000000 180 O 2 3.236914 3.236914 -0.473828 -0.000001 181 Cu 1 5.381520 5.381524 0.236956 -0.000004 182 Cu 1 5.381516 5.381516 0.236968 -0.000000 183 Cu 1 5.381644 5.381654 0.236702 -0.000010 184 Cu 1 5.381529 5.381516 0.236955 0.000013 185 O 2 3.236938 3.236939 -0.473877 -0.000001 186 O 2 3.236882 3.236881 -0.473763 0.000001 187 Cu 1 5.381589 5.381585 0.236826 0.000004 188 Cu 1 5.381534 5.381535 0.236931 -0.000000 189 Cu 1 5.381326 5.381341 0.237333 -0.000014 190 Cu 1 5.381644 5.381633 0.236724 0.000011 191 O 2 3.236891 3.236891 -0.473783 -0.000000 192 O 2 3.236906 3.236906 -0.473812 -0.000000 193 Cu 1 5.381637 5.381637 0.236726 0.000000 194 Cu 1 5.381470 5.381474 0.237057 -0.000004 195 Cu 1 5.381520 5.381518 0.236962 0.000002 196 Cu 1 5.381544 5.381540 0.236917 0.000004 197 O 2 3.236885 3.236885 -0.473770 0.000000 198 O 2 3.236954 3.236954 -0.473908 -0.000000 199 Cu 1 5.381609 5.381607 0.236783 0.000002 200 Cu 1 5.381469 5.381466 0.237066 0.000003 201 Cu 1 5.381509 5.381513 0.236977 -0.000004 202 Cu 1 5.381541 5.381539 0.236919 0.000002 203 O 2 3.236895 3.236896 -0.473791 -0.000001 204 O 2 3.236940 3.236940 -0.473880 -0.000001 205 Cu 1 5.381558 5.381560 0.236882 -0.000002 206 Cu 1 5.381672 5.381663 0.236665 0.000009 207 Cu 1 5.381451 5.381460 0.237089 -0.000010 208 Cu 1 5.381586 5.381582 0.236832 0.000005 209 O 2 3.236972 3.236972 -0.473944 -0.000000 210 O 2 3.236861 3.236862 -0.473723 -0.000001 211 Cu 1 5.381506 5.381510 0.236984 -0.000003 212 Cu 1 5.381582 5.381579 0.236839 0.000003 213 Cu 1 5.381375 5.381379 0.237246 -0.000004 214 Cu 1 5.381626 5.381620 0.236754 0.000006 215 O 2 3.236890 3.236890 -0.473780 -0.000001 216 O 2 3.236949 3.236950 -0.473899 -0.000001 217 Cu 1 5.381643 5.381632 0.236725 0.000010 218 Cu 1 5.381528 5.381527 0.236945 0.000002 219 Cu 1 5.381484 5.381490 0.237027 -0.000006 220 Cu 1 5.381514 5.381520 0.236966 -0.000005 221 O 2 3.236933 3.236934 -0.473867 -0.000000 222 O 2 3.236916 3.236916 -0.473832 0.000000 223 Cu 1 5.381656 5.381647 0.236697 0.000009 224 Cu 1 5.381462 5.381458 0.237080 0.000005 225 Cu 1 5.381487 5.381502 0.237010 -0.000015 226 Cu 1 5.381496 5.381496 0.237008 0.000000 227 O 2 3.236904 3.236903 -0.473807 0.000000 228 O 2 3.236912 3.236912 -0.473824 -0.000000 229 Cu 1 5.381668 5.381657 0.236675 0.000010 230 Cu 1 5.381700 5.381687 0.236613 0.000013 231 Cu 1 5.381191 5.381216 0.237592 -0.000025 232 Cu 1 5.381574 5.381571 0.236855 0.000002 233 O 2 3.236888 3.236888 -0.473776 -0.000000 234 O 2 3.236909 3.236911 -0.473820 -0.000002 235 Cu 1 5.381553 5.381543 0.236904 0.000010 236 Cu 1 5.381580 5.381568 0.236852 0.000011 237 Cu 1 5.381394 5.381411 0.237195 -0.000017 238 Cu 1 5.381562 5.381564 0.236873 -0.000002 239 O 2 3.236904 3.236904 -0.473808 0.000000 240 O 2 3.236955 3.236955 -0.473910 -0.000001 241 Cu 1 5.381720 5.381697 0.236583 0.000023 242 Cu 1 5.381439 5.381441 0.237121 -0.000002 243 Cu 1 5.381456 5.381473 0.237071 -0.000017 244 Cu 1 5.381446 5.381449 0.237105 -0.000003 245 O 2 3.236885 3.236887 -0.473772 -0.000001 246 O 2 3.236917 3.236918 -0.473836 -0.000001 247 Cu 1 5.381679 5.381663 0.236658 0.000017 248 Cu 1 5.381329 5.381334 0.237337 -0.000005 249 Cu 1 5.381505 5.381523 0.236972 -0.000018 250 Cu 1 5.381573 5.381569 0.236858 0.000004 251 O 2 3.236873 3.236873 -0.473746 -0.000000 252 O 2 3.236916 3.236916 -0.473832 0.000000 253 Cu 1 5.381688 5.381675 0.236637 0.000013 254 Cu 1 5.381468 5.381467 0.237065 0.000001 255 Cu 1 5.381267 5.381296 0.237437 -0.000029 256 Cu 1 5.381592 5.381578 0.236830 0.000014 257 O 2 3.236904 3.236904 -0.473808 0.000001 258 O 2 3.236937 3.236938 -0.473874 -0.000001 259 Cu 1 5.381737 5.381719 0.236544 0.000018 260 Cu 1 5.381597 5.381592 0.236811 0.000005 261 Cu 1 5.381209 5.381238 0.237553 -0.000029 262 Cu 1 5.381563 5.381556 0.236882 0.000007 263 O 2 3.236867 3.236869 -0.473736 -0.000001 264 O 2 3.236905 3.236908 -0.473813 -0.000002 265 Cu 1 5.381673 5.381661 0.236666 0.000012 266 Cu 1 5.381434 5.381441 0.237125 -0.000008 267 Cu 1 5.381549 5.381556 0.236895 -0.000007 268 Cu 1 5.381544 5.381538 0.236918 0.000006 269 O 2 3.236885 3.236886 -0.473771 -0.000001 270 O 2 3.236890 3.236891 -0.473781 -0.000001 271 Cu 1 5.381614 5.381607 0.236780 0.000007 272 Cu 1 5.381398 5.381406 0.237196 -0.000008 273 Cu 1 5.381686 5.381693 0.236621 -0.000007 274 Cu 1 5.381591 5.381585 0.236823 0.000006 275 O 2 3.236958 3.236958 -0.473916 -0.000001 276 O 2 3.236887 3.236888 -0.473775 -0.000000 277 Cu 1 5.381473 5.381472 0.237055 0.000000 278 Cu 1 5.381427 5.381431 0.237142 -0.000004 279 Cu 1 5.381591 5.381603 0.236806 -0.000013 280 Cu 1 5.381673 5.381657 0.236670 0.000016 281 O 2 3.236958 3.236958 -0.473916 0.000000 282 O 2 3.236843 3.236844 -0.473687 -0.000001 283 Cu 1 5.381523 5.381518 0.236959 0.000005 284 Cu 1 5.381588 5.381592 0.236820 -0.000004 285 Cu 1 5.381454 5.381468 0.237078 -0.000014 286 Cu 1 5.381637 5.381622 0.236740 0.000015 287 O 2 3.236888 3.236888 -0.473776 0.000000 288 O 2 3.236891 3.236891 -0.473782 -0.000000 289 Cu 1 5.381558 5.381560 0.236882 -0.000002 290 Cu 1 5.381501 5.381503 0.236996 -0.000003 291 Cu 1 5.381776 5.381758 0.236465 0.000018 292 Cu 1 5.381453 5.381464 0.237082 -0.000011 293 O 2 3.236971 3.236971 -0.473943 0.000000 294 O 2 3.236938 3.236938 -0.473876 -0.000000 295 Cu 1 5.381508 5.381511 0.236981 -0.000004 296 Cu 1 5.381635 5.381626 0.236740 0.000009 297 Cu 1 5.381662 5.381656 0.236683 0.000006 298 Cu 1 5.381420 5.381429 0.237152 -0.000009 299 O 2 3.236925 3.236924 -0.473848 0.000001 300 O 2 3.236939 3.236939 -0.473877 0.000000 301 Cu 1 5.381311 5.381322 0.237367 -0.000011 302 Cu 1 5.381806 5.381790 0.236403 0.000016 303 Cu 1 5.381615 5.381613 0.236772 0.000002 304 Cu 1 5.381529 5.381533 0.236939 -0.000004 305 O 2 3.236947 3.236949 -0.473896 -0.000001 306 O 2 3.236944 3.236945 -0.473889 -0.000002 307 Cu 1 5.381350 5.381361 0.237290 -0.000011 308 Cu 1 5.381619 5.381613 0.236768 0.000006 309 Cu 1 5.381711 5.381698 0.236591 0.000013 310 Cu 1 5.381439 5.381446 0.237115 -0.000007 311 O 2 3.236971 3.236971 -0.473941 -0.000000 312 O 2 3.236975 3.236976 -0.473951 -0.000000 313 Cu 1 5.381660 5.381651 0.236689 0.000010 314 Cu 1 5.381525 5.381523 0.236952 0.000002 315 Cu 1 5.381577 5.381571 0.236852 0.000006 316 Cu 1 5.381424 5.381442 0.237134 -0.000018 317 O 2 3.236979 3.236978 -0.473957 0.000001 318 O 2 3.236970 3.236969 -0.473939 0.000001 319 Cu 1 5.381576 5.381569 0.236855 0.000007 320 Cu 1 5.381543 5.381533 0.236924 0.000009 321 Cu 1 5.381421 5.381427 0.237152 -0.000007 322 Cu 1 5.381577 5.381585 0.236838 -0.000008 323 O 2 3.236964 3.236964 -0.473927 0.000000 324 O 2 3.236951 3.236952 -0.473902 -0.000001 325 Cu 1 5.381556 5.381554 0.236890 0.000003 326 Cu 1 5.381738 5.381719 0.236543 0.000019 327 Cu 1 5.381256 5.381273 0.237471 -0.000017 328 Cu 1 5.381584 5.381586 0.236830 -0.000002 329 O 2 3.236925 3.236925 -0.473850 0.000001 330 O 2 3.236936 3.236937 -0.473874 -0.000001 331 Cu 1 5.381609 5.381603 0.236788 0.000006 332 Cu 1 5.381575 5.381562 0.236863 0.000013 333 Cu 1 5.381464 5.381468 0.237068 -0.000003 334 Cu 1 5.381524 5.381535 0.236941 -0.000011 335 O 2 3.236933 3.236935 -0.473868 -0.000003 336 O 2 3.236973 3.236973 -0.473946 -0.000001 337 Cu 1 5.381722 5.381701 0.236577 0.000021 338 Cu 1 5.381569 5.381568 0.236863 0.000001 339 Cu 1 5.381507 5.381514 0.236979 -0.000007 340 Cu 1 5.381513 5.381527 0.236960 -0.000014 341 O 2 3.236947 3.236948 -0.473895 -0.000002 342 O 2 3.236895 3.236895 -0.473790 0.000000 343 Cu 1 5.381639 5.381625 0.236737 0.000014 344 Cu 1 5.381537 5.381535 0.236927 0.000002 345 Cu 1 5.381446 5.381458 0.237096 -0.000012 346 Cu 1 5.381442 5.381446 0.237112 -0.000004 347 O 2 3.236911 3.236912 -0.473822 -0.000001 348 O 2 3.236904 3.236904 -0.473808 -0.000000 349 Cu 1 5.381510 5.381505 0.236986 0.000005 350 Cu 1 5.381695 5.381684 0.236621 0.000010 351 Cu 1 5.381238 5.381260 0.237502 -0.000023 352 Cu 1 5.381606 5.381598 0.236795 0.000008 353 O 2 3.236865 3.236865 -0.473730 0.000001 354 O 2 3.236945 3.236946 -0.473891 -0.000001 355 Cu 1 5.381684 5.381671 0.236645 0.000013 356 Cu 1 5.381706 5.381696 0.236598 0.000009 357 Cu 1 5.381310 5.381327 0.237363 -0.000018 358 Cu 1 5.381456 5.381459 0.237086 -0.000003 359 O 2 3.236871 3.236874 -0.473745 -0.000003 360 O 2 3.236971 3.236972 -0.473944 -0.000001 361 Cu 1 5.381488 5.381479 0.237033 0.000009 362 Cu 1 5.381566 5.381570 0.236865 -0.000004 363 Cu 1 5.381723 5.381717 0.236560 0.000006 364 Cu 1 5.381286 5.381297 0.237417 -0.000011 365 O 2 3.236934 3.236934 -0.473868 -0.000001 366 O 2 3.236933 3.236933 -0.473866 -0.000001 367 Cu 1 5.381423 5.381420 0.237157 0.000003 368 Cu 1 5.381532 5.381530 0.236938 0.000002 369 Cu 1 5.381745 5.381742 0.236513 0.000002 370 Cu 1 5.381387 5.381393 0.237220 -0.000006 371 O 2 3.236904 3.236904 -0.473808 0.000000 372 O 2 3.236897 3.236897 -0.473795 -0.000000 373 Cu 1 5.381264 5.381275 0.237461 -0.000011 374 Cu 1 5.381597 5.381591 0.236812 0.000006 375 Cu 1 5.381633 5.381636 0.236731 -0.000003 376 Cu 1 5.381632 5.381626 0.236743 0.000006 377 O 2 3.236874 3.236873 -0.473747 0.000001 378 O 2 3.236917 3.236918 -0.473835 -0.000001 379 Cu 1 5.381409 5.381412 0.237179 -0.000004 380 Cu 1 5.381681 5.381679 0.236640 0.000002 381 Cu 1 5.381519 5.381520 0.236961 -0.000000 382 Cu 1 5.381462 5.381459 0.237079 0.000002 383 O 2 3.236886 3.236885 -0.473771 0.000000 384 O 2 3.236963 3.236962 -0.473925 0.000000 # Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 0.000 -0.378 2 Cu 1 11.000 5.689 5.689 0.000 -0.378 3 Cu 1 11.000 5.689 5.689 -0.000 -0.378 4 Cu 1 11.000 5.689 5.689 0.000 -0.378 5 O 2 6.000 2.622 2.622 0.000 0.756 6 O 2 6.000 2.622 2.622 0.000 0.756 7 Cu 1 11.000 5.689 5.689 0.000 -0.378 8 Cu 1 11.000 5.689 5.689 -0.000 -0.378 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.689 5.689 0.000 -0.378 11 O 2 6.000 2.622 2.622 -0.000 0.756 12 O 2 6.000 2.622 2.622 -0.000 0.756 13 Cu 1 11.000 5.689 5.689 0.000 -0.378 14 Cu 1 11.000 5.689 5.689 -0.000 -0.378 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 0.000 -0.378 17 O 2 6.000 2.622 2.622 -0.000 0.756 18 O 2 6.000 2.622 2.622 -0.000 0.756 19 Cu 1 11.000 5.689 5.689 0.000 -0.378 20 Cu 1 11.000 5.689 5.689 -0.000 -0.378 21 Cu 1 11.000 5.689 5.689 -0.000 -0.378 22 Cu 1 11.000 5.689 5.689 0.000 -0.378 23 O 2 6.000 2.622 2.622 0.000 0.756 24 O 2 6.000 2.622 2.622 0.000 0.756 25 Cu 1 11.000 5.689 5.689 -0.000 -0.378 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.689 5.689 -0.000 -0.378 28 Cu 1 11.000 5.689 5.689 0.000 -0.378 29 O 2 6.000 2.622 2.622 0.000 0.756 30 O 2 6.000 2.622 2.622 0.000 0.756 31 Cu 1 11.000 5.689 5.689 0.000 -0.378 32 Cu 1 11.000 5.689 5.689 -0.000 -0.378 33 Cu 1 11.000 5.689 5.689 0.000 -0.378 34 Cu 1 11.000 5.689 5.689 0.000 -0.378 35 O 2 6.000 2.622 2.622 0.000 0.756 36 O 2 6.000 2.622 2.622 0.000 0.756 37 Cu 1 11.000 5.689 5.689 0.000 -0.378 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.689 5.689 0.000 -0.378 40 Cu 1 11.000 5.689 5.689 0.000 -0.378 41 O 2 6.000 2.622 2.622 -0.000 0.756 42 O 2 6.000 2.622 2.622 -0.000 0.756 43 Cu 1 11.000 5.689 5.689 -0.000 -0.378 44 Cu 1 11.000 5.689 5.689 -0.000 -0.378 45 Cu 1 11.000 5.689 5.689 0.000 -0.378 46 Cu 1 11.000 5.689 5.689 0.000 -0.378 47 O 2 6.000 2.622 2.622 -0.000 0.756 48 O 2 6.000 2.622 2.622 -0.000 0.756 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.689 5.689 0.000 -0.378 51 Cu 1 11.000 5.689 5.689 0.000 -0.378 52 Cu 1 11.000 5.689 5.689 0.000 -0.378 53 O 2 6.000 2.622 2.622 -0.000 0.756 54 O 2 6.000 2.622 2.622 -0.000 0.756 55 Cu 1 11.000 5.689 5.689 -0.000 -0.378 56 Cu 1 11.000 5.689 5.689 -0.000 -0.378 57 Cu 1 11.000 5.689 5.689 0.000 -0.378 58 Cu 1 11.000 5.689 5.689 -0.000 -0.378 59 O 2 6.000 2.622 2.622 0.000 0.756 60 O 2 6.000 2.622 2.622 -0.000 0.756 61 Cu 1 11.000 5.689 5.689 -0.000 -0.378 62 Cu 1 11.000 5.689 5.689 -0.000 -0.378 63 Cu 1 11.000 5.689 5.689 0.000 -0.378 64 Cu 1 11.000 5.689 5.689 -0.000 -0.378 65 O 2 6.000 2.622 2.622 0.000 0.756 66 O 2 6.000 2.622 2.622 -0.000 0.756 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.689 5.689 -0.000 -0.378 69 Cu 1 11.000 5.689 5.689 0.000 -0.378 70 Cu 1 11.000 5.689 5.689 0.000 -0.378 71 O 2 6.000 2.622 2.622 -0.000 0.756 72 O 2 6.000 2.622 2.622 0.000 0.756 73 Cu 1 11.000 5.689 5.689 -0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 0.000 -0.378 77 O 2 6.000 2.622 2.622 0.000 0.756 78 O 2 6.000 2.622 2.622 0.000 0.756 79 Cu 1 11.000 5.689 5.689 0.000 -0.378 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 0.000 -0.378 83 O 2 6.000 2.622 2.622 -0.000 0.756 84 O 2 6.000 2.622 2.622 -0.000 0.756 85 Cu 1 11.000 5.689 5.689 0.000 -0.378 86 Cu 1 11.000 5.689 5.689 -0.000 -0.378 87 Cu 1 11.000 5.689 5.689 0.000 -0.378 88 Cu 1 11.000 5.689 5.689 -0.000 -0.378 89 O 2 6.000 2.622 2.622 0.000 0.756 90 O 2 6.000 2.622 2.622 -0.000 0.756 91 Cu 1 11.000 5.689 5.689 0.000 -0.378 92 Cu 1 11.000 5.689 5.689 -0.000 -0.378 93 Cu 1 11.000 5.689 5.689 0.000 -0.378 94 Cu 1 11.000 5.689 5.689 0.000 -0.378 95 O 2 6.000 2.622 2.622 0.000 0.756 96 O 2 6.000 2.622 2.622 0.000 0.756 97 Cu 1 11.000 5.689 5.689 0.000 -0.378 98 Cu 1 11.000 5.689 5.689 0.000 -0.378 99 Cu 1 11.000 5.689 5.689 -0.000 -0.378 100 Cu 1 11.000 5.689 5.689 -0.000 -0.378 101 O 2 6.000 2.622 2.622 -0.000 0.756 102 O 2 6.000 2.622 2.622 0.000 0.756 103 Cu 1 11.000 5.689 5.689 0.000 -0.378 104 Cu 1 11.000 5.689 5.689 -0.000 -0.378 105 Cu 1 11.000 5.689 5.689 0.000 -0.378 106 Cu 1 11.000 5.689 5.689 -0.000 -0.378 107 O 2 6.000 2.622 2.622 -0.000 0.756 108 O 2 6.000 2.622 2.622 -0.000 0.756 109 Cu 1 11.000 5.689 5.689 0.000 -0.378 110 Cu 1 11.000 5.689 5.689 -0.000 -0.378 111 Cu 1 11.000 5.689 5.689 0.000 -0.378 112 Cu 1 11.000 5.689 5.689 0.000 -0.378 113 O 2 6.000 2.622 2.622 0.000 0.756 114 O 2 6.000 2.622 2.622 0.000 0.756 115 Cu 1 11.000 5.689 5.689 0.000 -0.378 116 Cu 1 11.000 5.689 5.689 -0.000 -0.378 117 Cu 1 11.000 5.689 5.689 0.000 -0.378 118 Cu 1 11.000 5.689 5.689 0.000 -0.378 119 O 2 6.000 2.622 2.622 0.000 0.756 120 O 2 6.000 2.622 2.622 0.000 0.756 121 Cu 1 11.000 5.689 5.689 -0.000 -0.378 122 Cu 1 11.000 5.689 5.689 -0.000 -0.378 123 Cu 1 11.000 5.689 5.689 0.000 -0.378 124 Cu 1 11.000 5.689 5.689 0.000 -0.378 125 O 2 6.000 2.622 2.622 -0.000 0.756 126 O 2 6.000 2.622 2.622 0.000 0.756 127 Cu 1 11.000 5.689 5.689 0.000 -0.378 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 0.000 -0.378 130 Cu 1 11.000 5.689 5.689 0.000 -0.378 131 O 2 6.000 2.622 2.622 -0.000 0.756 132 O 2 6.000 2.622 2.622 0.000 0.756 133 Cu 1 11.000 5.689 5.689 -0.000 -0.378 134 Cu 1 11.000 5.689 5.689 -0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.378 136 Cu 1 11.000 5.689 5.689 0.000 -0.378 137 O 2 6.000 2.622 2.622 -0.000 0.756 138 O 2 6.000 2.622 2.622 -0.000 0.756 139 Cu 1 11.000 5.689 5.689 -0.000 -0.378 140 Cu 1 11.000 5.689 5.689 -0.000 -0.378 141 Cu 1 11.000 5.689 5.689 0.000 -0.378 142 Cu 1 11.000 5.689 5.689 0.000 -0.378 143 O 2 6.000 2.622 2.622 -0.000 0.756 144 O 2 6.000 2.622 2.622 0.000 0.756 145 Cu 1 11.000 5.689 5.689 -0.000 -0.378 146 Cu 1 11.000 5.689 5.689 0.000 -0.378 147 Cu 1 11.000 5.689 5.689 0.000 -0.378 148 Cu 1 11.000 5.689 5.689 -0.000 -0.378 149 O 2 6.000 2.622 2.622 -0.000 0.756 150 O 2 6.000 2.622 2.622 -0.000 0.756 151 Cu 1 11.000 5.689 5.689 -0.000 -0.378 152 Cu 1 11.000 5.689 5.689 0.000 -0.378 153 Cu 1 11.000 5.689 5.689 0.000 -0.378 154 Cu 1 11.000 5.689 5.689 -0.000 -0.378 155 O 2 6.000 2.622 2.622 0.000 0.756 156 O 2 6.000 2.622 2.622 -0.000 0.756 157 Cu 1 11.000 5.689 5.689 -0.000 -0.378 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.689 5.689 0.000 -0.378 160 Cu 1 11.000 5.689 5.689 -0.000 -0.378 161 O 2 6.000 2.622 2.622 -0.000 0.756 162 O 2 6.000 2.622 2.622 0.000 0.756 163 Cu 1 11.000 5.689 5.689 -0.000 -0.378 164 Cu 1 11.000 5.689 5.689 -0.000 -0.378 165 Cu 1 11.000 5.689 5.689 0.000 -0.378 166 Cu 1 11.000 5.689 5.689 -0.000 -0.378 167 O 2 6.000 2.622 2.622 -0.000 0.756 168 O 2 6.000 2.622 2.622 -0.000 0.756 169 Cu 1 11.000 5.689 5.689 -0.000 -0.378 170 Cu 1 11.000 5.689 5.689 0.000 -0.378 171 Cu 1 11.000 5.689 5.689 0.000 -0.378 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.622 2.622 -0.000 0.756 174 O 2 6.000 2.622 2.622 -0.000 0.756 175 Cu 1 11.000 5.689 5.689 -0.000 -0.378 176 Cu 1 11.000 5.689 5.689 0.000 -0.378 177 Cu 1 11.000 5.689 5.689 0.000 -0.378 178 Cu 1 11.000 5.689 5.689 -0.000 -0.378 179 O 2 6.000 2.622 2.622 -0.000 0.756 180 O 2 6.000 2.622 2.622 -0.000 0.756 181 Cu 1 11.000 5.689 5.689 0.000 -0.378 182 Cu 1 11.000 5.689 5.689 0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.378 184 Cu 1 11.000 5.689 5.689 -0.000 -0.378 185 O 2 6.000 2.622 2.622 -0.000 0.756 186 O 2 6.000 2.622 2.622 0.000 0.756 187 Cu 1 11.000 5.689 5.689 -0.000 -0.378 188 Cu 1 11.000 5.689 5.689 0.000 -0.378 189 Cu 1 11.000 5.689 5.689 0.000 -0.378 190 Cu 1 11.000 5.689 5.689 -0.000 -0.378 191 O 2 6.000 2.622 2.622 0.000 0.756 192 O 2 6.000 2.622 2.622 0.000 0.756 193 Cu 1 11.000 5.689 5.689 0.000 -0.378 194 Cu 1 11.000 5.689 5.689 0.000 -0.378 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.689 5.689 -0.000 -0.378 197 O 2 6.000 2.622 2.622 0.000 0.756 198 O 2 6.000 2.622 2.622 -0.000 0.756 199 Cu 1 11.000 5.689 5.689 -0.000 -0.378 200 Cu 1 11.000 5.689 5.689 -0.000 -0.378 201 Cu 1 11.000 5.689 5.689 0.000 -0.378 202 Cu 1 11.000 5.689 5.689 -0.000 -0.378 203 O 2 6.000 2.622 2.622 -0.000 0.756 204 O 2 6.000 2.622 2.622 -0.000 0.756 205 Cu 1 11.000 5.689 5.689 0.000 -0.378 206 Cu 1 11.000 5.689 5.689 -0.000 -0.378 207 Cu 1 11.000 5.689 5.689 0.000 -0.378 208 Cu 1 11.000 5.689 5.689 -0.000 -0.378 209 O 2 6.000 2.622 2.622 0.000 0.756 210 O 2 6.000 2.622 2.622 -0.000 0.756 211 Cu 1 11.000 5.689 5.689 0.000 -0.378 212 Cu 1 11.000 5.689 5.689 -0.000 -0.378 213 Cu 1 11.000 5.689 5.689 0.000 -0.378 214 Cu 1 11.000 5.689 5.689 -0.000 -0.378 215 O 2 6.000 2.622 2.622 -0.000 0.756 216 O 2 6.000 2.622 2.622 -0.000 0.756 217 Cu 1 11.000 5.689 5.689 -0.000 -0.378 218 Cu 1 11.000 5.689 5.689 0.000 -0.378 219 Cu 1 11.000 5.689 5.689 0.000 -0.378 220 Cu 1 11.000 5.689 5.689 0.000 -0.378 221 O 2 6.000 2.622 2.622 0.000 0.756 222 O 2 6.000 2.622 2.622 0.000 0.756 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.378 225 Cu 1 11.000 5.689 5.689 0.000 -0.378 226 Cu 1 11.000 5.689 5.689 0.000 -0.378 227 O 2 6.000 2.622 2.622 0.000 0.756 228 O 2 6.000 2.622 2.622 0.000 0.756 229 Cu 1 11.000 5.689 5.689 -0.000 -0.378 230 Cu 1 11.000 5.689 5.689 -0.000 -0.378 231 Cu 1 11.000 5.689 5.689 0.000 -0.378 232 Cu 1 11.000 5.689 5.689 -0.000 -0.378 233 O 2 6.000 2.622 2.622 0.000 0.756 234 O 2 6.000 2.622 2.622 -0.000 0.756 235 Cu 1 11.000 5.689 5.689 -0.000 -0.378 236 Cu 1 11.000 5.689 5.689 -0.000 -0.378 237 Cu 1 11.000 5.689 5.689 0.000 -0.378 238 Cu 1 11.000 5.689 5.689 -0.000 -0.378 239 O 2 6.000 2.622 2.622 0.000 0.756 240 O 2 6.000 2.622 2.622 -0.000 0.756 241 Cu 1 11.000 5.689 5.689 -0.000 -0.378 242 Cu 1 11.000 5.689 5.689 0.000 -0.378 243 Cu 1 11.000 5.689 5.689 0.000 -0.378 244 Cu 1 11.000 5.689 5.689 0.000 -0.378 245 O 2 6.000 2.622 2.622 -0.000 0.756 246 O 2 6.000 2.622 2.622 -0.000 0.756 247 Cu 1 11.000 5.689 5.689 -0.000 -0.378 248 Cu 1 11.000 5.689 5.689 0.000 -0.378 249 Cu 1 11.000 5.689 5.689 0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.378 251 O 2 6.000 2.622 2.622 0.000 0.756 252 O 2 6.000 2.622 2.622 0.000 0.756 253 Cu 1 11.000 5.689 5.689 -0.000 -0.378 254 Cu 1 11.000 5.689 5.689 0.000 -0.378 255 Cu 1 11.000 5.689 5.689 0.000 -0.378 256 Cu 1 11.000 5.689 5.689 -0.000 -0.378 257 O 2 6.000 2.622 2.622 0.000 0.756 258 O 2 6.000 2.622 2.622 -0.000 0.756 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.689 5.689 0.000 -0.378 262 Cu 1 11.000 5.689 5.689 -0.000 -0.378 263 O 2 6.000 2.622 2.622 -0.000 0.756 264 O 2 6.000 2.622 2.622 -0.000 0.756 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.689 5.689 -0.000 -0.378 269 O 2 6.000 2.622 2.622 -0.000 0.756 270 O 2 6.000 2.622 2.622 -0.000 0.756 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.378 273 Cu 1 11.000 5.689 5.689 0.000 -0.378 274 Cu 1 11.000 5.689 5.689 -0.000 -0.378 275 O 2 6.000 2.622 2.622 -0.000 0.756 276 O 2 6.000 2.622 2.622 -0.000 0.756 277 Cu 1 11.000 5.689 5.689 0.000 -0.378 278 Cu 1 11.000 5.689 5.689 0.000 -0.378 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 -0.000 -0.378 281 O 2 6.000 2.622 2.622 0.000 0.756 282 O 2 6.000 2.622 2.622 -0.000 0.756 283 Cu 1 11.000 5.689 5.689 -0.000 -0.378 284 Cu 1 11.000 5.689 5.689 0.000 -0.378 285 Cu 1 11.000 5.689 5.689 0.000 -0.378 286 Cu 1 11.000 5.689 5.689 -0.000 -0.378 287 O 2 6.000 2.622 2.622 0.000 0.756 288 O 2 6.000 2.622 2.622 -0.000 0.756 289 Cu 1 11.000 5.689 5.689 0.000 -0.378 290 Cu 1 11.000 5.689 5.689 0.000 -0.378 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.689 5.689 0.000 -0.378 293 O 2 6.000 2.622 2.622 0.000 0.756 294 O 2 6.000 2.622 2.622 0.000 0.756 295 Cu 1 11.000 5.689 5.689 0.000 -0.378 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.689 5.689 -0.000 -0.378 298 Cu 1 11.000 5.689 5.689 0.000 -0.378 299 O 2 6.000 2.622 2.622 0.000 0.756 300 O 2 6.000 2.622 2.622 0.000 0.756 301 Cu 1 11.000 5.689 5.689 0.000 -0.378 302 Cu 1 11.000 5.689 5.689 -0.000 -0.378 303 Cu 1 11.000 5.689 5.689 -0.000 -0.378 304 Cu 1 11.000 5.689 5.689 0.000 -0.378 305 O 2 6.000 2.622 2.622 -0.000 0.756 306 O 2 6.000 2.622 2.622 -0.000 0.756 307 Cu 1 11.000 5.689 5.689 0.000 -0.378 308 Cu 1 11.000 5.689 5.689 -0.000 -0.378 309 Cu 1 11.000 5.689 5.689 -0.000 -0.378 310 Cu 1 11.000 5.689 5.689 0.000 -0.378 311 O 2 6.000 2.622 2.622 0.000 0.756 312 O 2 6.000 2.622 2.622 0.000 0.756 313 Cu 1 11.000 5.689 5.689 -0.000 -0.378 314 Cu 1 11.000 5.689 5.689 0.000 -0.378 315 Cu 1 11.000 5.689 5.689 -0.000 -0.378 316 Cu 1 11.000 5.689 5.689 0.000 -0.378 317 O 2 6.000 2.622 2.622 0.000 0.756 318 O 2 6.000 2.622 2.622 0.000 0.756 319 Cu 1 11.000 5.689 5.689 -0.000 -0.378 320 Cu 1 11.000 5.689 5.689 -0.000 -0.378 321 Cu 1 11.000 5.689 5.689 0.000 -0.378 322 Cu 1 11.000 5.689 5.689 0.000 -0.378 323 O 2 6.000 2.622 2.622 0.000 0.756 324 O 2 6.000 2.622 2.622 -0.000 0.756 325 Cu 1 11.000 5.689 5.689 -0.000 -0.378 326 Cu 1 11.000 5.689 5.689 -0.000 -0.378 327 Cu 1 11.000 5.689 5.689 0.000 -0.378 328 Cu 1 11.000 5.689 5.689 0.000 -0.378 329 O 2 6.000 2.622 2.622 0.000 0.756 330 O 2 6.000 2.622 2.622 -0.000 0.756 331 Cu 1 11.000 5.689 5.689 -0.000 -0.378 332 Cu 1 11.000 5.689 5.689 -0.000 -0.378 333 Cu 1 11.000 5.689 5.689 0.000 -0.378 334 Cu 1 11.000 5.689 5.689 0.000 -0.378 335 O 2 6.000 2.622 2.622 -0.000 0.756 336 O 2 6.000 2.622 2.622 -0.000 0.756 337 Cu 1 11.000 5.689 5.689 -0.000 -0.378 338 Cu 1 11.000 5.689 5.689 0.000 -0.378 339 Cu 1 11.000 5.689 5.689 0.000 -0.378 340 Cu 1 11.000 5.689 5.689 0.000 -0.378 341 O 2 6.000 2.622 2.622 -0.000 0.756 342 O 2 6.000 2.622 2.622 0.000 0.756 343 Cu 1 11.000 5.689 5.689 -0.000 -0.378 344 Cu 1 11.000 5.689 5.689 0.000 -0.378 345 Cu 1 11.000 5.689 5.689 0.000 -0.378 346 Cu 1 11.000 5.689 5.689 0.000 -0.378 347 O 2 6.000 2.622 2.622 -0.000 0.756 348 O 2 6.000 2.622 2.622 0.000 0.756 349 Cu 1 11.000 5.689 5.689 -0.000 -0.378 350 Cu 1 11.000 5.689 5.689 -0.000 -0.378 351 Cu 1 11.000 5.689 5.689 0.000 -0.378 352 Cu 1 11.000 5.689 5.689 -0.000 -0.378 353 O 2 6.000 2.622 2.622 0.000 0.756 354 O 2 6.000 2.622 2.622 -0.000 0.756 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 -0.000 -0.378 357 Cu 1 11.000 5.689 5.689 0.000 -0.378 358 Cu 1 11.000 5.689 5.689 0.000 -0.378 359 O 2 6.000 2.622 2.622 -0.000 0.756 360 O 2 6.000 2.622 2.622 -0.000 0.756 361 Cu 1 11.000 5.689 5.689 -0.000 -0.378 362 Cu 1 11.000 5.689 5.689 0.000 -0.378 363 Cu 1 11.000 5.689 5.689 -0.000 -0.378 364 Cu 1 11.000 5.689 5.689 0.000 -0.378 365 O 2 6.000 2.622 2.622 -0.000 0.756 366 O 2 6.000 2.622 2.622 -0.000 0.756 367 Cu 1 11.000 5.689 5.689 0.000 -0.378 368 Cu 1 11.000 5.689 5.689 -0.000 -0.378 369 Cu 1 11.000 5.689 5.689 -0.000 -0.378 370 Cu 1 11.000 5.689 5.689 0.000 -0.378 371 O 2 6.000 2.622 2.622 0.000 0.756 372 O 2 6.000 2.622 2.622 0.000 0.756 373 Cu 1 11.000 5.689 5.689 0.000 -0.378 374 Cu 1 11.000 5.689 5.689 -0.000 -0.378 375 Cu 1 11.000 5.689 5.689 0.000 -0.378 376 Cu 1 11.000 5.689 5.689 -0.000 -0.378 377 O 2 6.000 2.622 2.622 0.000 0.756 378 O 2 6.000 2.622 2.622 0.000 0.756 379 Cu 1 11.000 5.689 5.689 0.000 -0.378 380 Cu 1 11.000 5.689 5.689 0.000 -0.378 381 Cu 1 11.000 5.689 5.689 0.000 -0.378 382 Cu 1 11.000 5.689 5.689 0.000 -0.378 383 O 2 6.000 2.622 2.622 0.000 0.756 384 O 2 6.000 2.622 2.622 0.000 0.756 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.599072836072082 -------- Informations at step = 3 ------------ Optimization Method = BFGS Total Energy = -14340.5990728361 Internal Pressure [bar] = 483.8255943395 Real energy change = 0.1751047096 Predicted change in energy = -0.0030142231 Scaling factor = 0.5653827623 Step size = 0.0760560363 Trust radius = 0.1889726133 Decrease in energy = NO Used time = 357.580 Convergence check : Max. step size = 0.0760560363 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0038745858 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = NO Max. gradient = 0.0013315719 Conv. limit for gradients = 0.0004500000 Conv. for gradients = NO RMS gradient = 0.0000999034 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = 383.8255943395 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 4 -------------------------- CELL| Volume [angstrom^3]: 4803.240 CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873 CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873 CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 89.999 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 412288 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2416256 PW_GRID| Information for grid number 17 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3216E-02 Volume (a.u.^3) 32413.8715 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 18 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32413.8715 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 19 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8684E-01 Volume (a.u.^3) 32413.8715 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 20 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5065 Volume (a.u.^3) 32413.8715 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 17 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 18 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 19 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 20 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 2 B(1) = 2.800000 B(2) = -2.800000 B(3) = 1.200000 B(4) = -0.200000 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 2 B(1) = 2.800000 B(2) = -2.800000 B(3) = 1.200000 B(4) = -0.200000 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 60.6 0.00001212 -14340.6418396748 -1.43E+04 2 OT DIIS 0.15E+00 13.8 0.00000831 -14340.6301706247 1.17E-02 3 OT DIIS 0.15E+00 16.0 0.00000677 -14340.6184322791 1.17E-02 4 OT DIIS 0.15E+00 14.3 0.00000484 -14340.5996784275 1.88E-02 5 OT DIIS 0.15E+00 15.8 0.00000367 -14340.6009280062 -1.25E-03 6 OT DIIS 0.15E+00 14.2 0.00000272 -14340.6080450874 -7.12E-03 7 OT DIIS 0.15E+00 15.9 0.00000219 -14340.6102213305 -2.18E-03 8 OT DIIS 0.15E+00 14.1 0.00000150 -14340.6096602743 5.61E-04 9 OT DIIS 0.15E+00 16.5 0.00000129 -14340.6090531076 6.07E-04 10 OT DIIS 0.15E+00 14.2 0.00000096 -14340.6080148428 1.04E-03 *** SCF run converged in 10 steps *** Electronic density on regular grids: -3583.9995025847 0.0004974153 Core density on regular grids: 3583.9999684773 -0.0000315227 Total charge density on r-space grids: 0.0004658927 Total charge density g-space grids: 0.0004658927 Overlap energy of the core charge distribution: 0.00003283812774 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7155.38467505857079 Hartree energy: 2736.18119028562069 Exchange-correlation energy: -2446.63022857193937 Dispersion energy: -3.54541798794230 DFT+U energy: 20.46618301956936 Total energy: -14340.60801484277363 Integrated absolute spin density : 0.0027011758 Ideal and single determinant S**2 : 0.000000 0.000002 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.381479 5.381476 0.237045 0.000003 2 Cu 1 5.381540 5.381534 0.236926 0.000006 3 Cu 1 5.381571 5.381570 0.236859 0.000002 4 Cu 1 5.381406 5.381418 0.237176 -0.000013 5 O 2 3.237038 3.237038 -0.474076 -0.000001 6 O 2 3.237068 3.237071 -0.474139 -0.000004 7 Cu 1 5.381365 5.381369 0.237266 -0.000004 8 Cu 1 5.381660 5.381651 0.236689 0.000008 9 Cu 1 5.381535 5.381533 0.236932 0.000002 10 Cu 1 5.381424 5.381428 0.237149 -0.000004 11 O 2 3.237041 3.237037 -0.474079 0.000004 12 O 2 3.237031 3.237032 -0.474063 -0.000001 13 Cu 1 5.381293 5.381301 0.237407 -0.000008 14 Cu 1 5.381642 5.381637 0.236722 0.000005 15 Cu 1 5.381568 5.381566 0.236867 0.000002 16 Cu 1 5.381450 5.381452 0.237098 -0.000001 17 O 2 3.237002 3.237002 -0.474004 -0.000000 18 O 2 3.237033 3.237031 -0.474064 0.000001 19 Cu 1 5.381461 5.381460 0.237079 0.000001 20 Cu 1 5.381590 5.381587 0.236824 0.000003 21 Cu 1 5.381586 5.381584 0.236829 0.000002 22 Cu 1 5.381360 5.381366 0.237274 -0.000006 23 O 2 3.237025 3.237028 -0.474053 -0.000003 24 O 2 3.237028 3.237032 -0.474060 -0.000004 25 Cu 1 5.381654 5.381644 0.236702 0.000010 26 Cu 1 5.381480 5.381477 0.237043 0.000003 27 Cu 1 5.381452 5.381455 0.237093 -0.000003 28 Cu 1 5.381419 5.381423 0.237158 -0.000004 29 O 2 3.237055 3.237054 -0.474109 0.000002 30 O 2 3.237020 3.237025 -0.474045 -0.000006 31 Cu 1 5.381568 5.381565 0.236867 0.000003 32 Cu 1 5.381570 5.381564 0.236865 0.000006 33 Cu 1 5.381362 5.381368 0.237270 -0.000006 34 Cu 1 5.381523 5.381530 0.236947 -0.000007 35 O 2 3.237048 3.237048 -0.474095 -0.000000 36 O 2 3.237012 3.237011 -0.474023 0.000001 37 Cu 1 5.381552 5.381549 0.236900 0.000003 38 Cu 1 5.381634 5.381628 0.236738 0.000005 39 Cu 1 5.381335 5.381344 0.237321 -0.000009 40 Cu 1 5.381483 5.381483 0.237034 -0.000000 41 O 2 3.237026 3.237029 -0.474055 -0.000003 42 O 2 3.237012 3.237012 -0.474023 0.000000 43 Cu 1 5.381643 5.381632 0.236725 0.000012 44 Cu 1 5.381515 5.381516 0.236969 -0.000001 45 Cu 1 5.381450 5.381456 0.237094 -0.000005 46 Cu 1 5.381404 5.381409 0.237187 -0.000004 47 O 2 3.237048 3.237049 -0.474097 -0.000002 48 O 2 3.237021 3.237025 -0.474046 -0.000004 49 Cu 1 5.381725 5.381714 0.236561 0.000011 50 Cu 1 5.381463 5.381461 0.237076 0.000002 51 Cu 1 5.381321 5.381326 0.237353 -0.000005 52 Cu 1 5.381431 5.381438 0.237131 -0.000007 53 O 2 3.237016 3.237015 -0.474031 0.000001 54 O 2 3.237053 3.237052 -0.474105 0.000001 55 Cu 1 5.381631 5.381624 0.236745 0.000006 56 Cu 1 5.381505 5.381502 0.236993 0.000003 57 Cu 1 5.381291 5.381296 0.237413 -0.000006 58 Cu 1 5.381557 5.381561 0.236882 -0.000004 59 O 2 3.237024 3.237025 -0.474049 -0.000001 60 O 2 3.237018 3.237017 -0.474035 0.000000 61 Cu 1 5.381583 5.381578 0.236839 0.000004 62 Cu 1 5.381581 5.381575 0.236845 0.000006 63 Cu 1 5.381261 5.381273 0.237467 -0.000012 64 Cu 1 5.381615 5.381611 0.236774 0.000004 65 O 2 3.237015 3.237017 -0.474032 -0.000003 66 O 2 3.236964 3.236967 -0.473931 -0.000003 67 Cu 1 5.381694 5.381685 0.236621 0.000008 68 Cu 1 5.381509 5.381506 0.236985 0.000003 69 Cu 1 5.381298 5.381308 0.237394 -0.000010 70 Cu 1 5.381445 5.381445 0.237110 -0.000000 71 O 2 3.237030 3.237031 -0.474060 -0.000001 72 O 2 3.237031 3.237031 -0.474062 0.000000 73 Cu 1 5.381569 5.381567 0.236864 0.000002 74 Cu 1 5.381561 5.381556 0.236883 0.000005 75 Cu 1 5.381498 5.381498 0.237004 0.000001 76 Cu 1 5.381344 5.381350 0.237305 -0.000006 77 O 2 3.237035 3.237036 -0.474071 -0.000001 78 O 2 3.237027 3.237029 -0.474057 -0.000002 79 Cu 1 5.381413 5.381411 0.237175 0.000002 80 Cu 1 5.381607 5.381601 0.236792 0.000005 81 Cu 1 5.381488 5.381490 0.237021 -0.000002 82 Cu 1 5.381509 5.381510 0.236981 -0.000001 83 O 2 3.237026 3.237027 -0.474053 -0.000001 84 O 2 3.237002 3.237004 -0.474006 -0.000002 85 Cu 1 5.381317 5.381323 0.237360 -0.000007 86 Cu 1 5.381612 5.381606 0.236782 0.000005 87 Cu 1 5.381497 5.381499 0.237004 -0.000002 88 Cu 1 5.381551 5.381549 0.236900 0.000002 89 O 2 3.237001 3.237000 -0.474000 0.000001 90 O 2 3.237009 3.237007 -0.474016 0.000001 91 Cu 1 5.381489 5.381487 0.237024 0.000002 92 Cu 1 5.381600 5.381593 0.236807 0.000008 93 Cu 1 5.381515 5.381515 0.236970 0.000001 94 Cu 1 5.381386 5.381393 0.237221 -0.000007 95 O 2 3.237013 3.237017 -0.474030 -0.000004 96 O 2 3.236992 3.236992 -0.473983 0.000000 97 Cu 1 5.381500 5.381498 0.237002 0.000002 98 Cu 1 5.381561 5.381557 0.236882 0.000004 99 Cu 1 5.381483 5.381485 0.237032 -0.000003 100 Cu 1 5.381451 5.381452 0.237097 -0.000002 101 O 2 3.237029 3.237028 -0.474057 0.000001 102 O 2 3.237043 3.237046 -0.474089 -0.000002 103 Cu 1 5.381401 5.381403 0.237196 -0.000001 104 Cu 1 5.381609 5.381601 0.236789 0.000008 105 Cu 1 5.381479 5.381485 0.237036 -0.000005 106 Cu 1 5.381513 5.381512 0.236975 0.000001 107 O 2 3.237006 3.237003 -0.474009 0.000003 108 O 2 3.236979 3.236978 -0.473957 0.000001 109 Cu 1 5.381392 5.381394 0.237214 -0.000002 110 Cu 1 5.381595 5.381593 0.236812 0.000003 111 Cu 1 5.381469 5.381471 0.237060 -0.000001 112 Cu 1 5.381471 5.381471 0.237058 0.000001 113 O 2 3.236992 3.236992 -0.473983 -0.000000 114 O 2 3.237006 3.237007 -0.474014 -0.000001 115 Cu 1 5.381505 5.381505 0.236990 0.000001 116 Cu 1 5.381559 5.381553 0.236888 0.000005 117 Cu 1 5.381452 5.381455 0.237093 -0.000003 118 Cu 1 5.381439 5.381439 0.237121 0.000000 119 O 2 3.237023 3.237023 -0.474046 -0.000000 120 O 2 3.237017 3.237020 -0.474038 -0.000003 121 Cu 1 5.381600 5.381595 0.236805 0.000005 122 Cu 1 5.381504 5.381500 0.236997 0.000004 123 Cu 1 5.381376 5.381382 0.237243 -0.000006 124 Cu 1 5.381500 5.381502 0.236998 -0.000003 125 O 2 3.237051 3.237047 -0.474099 0.000004 126 O 2 3.237008 3.237008 -0.474016 -0.000000 127 Cu 1 5.381547 5.381543 0.236910 0.000004 128 Cu 1 5.381544 5.381539 0.236917 0.000005 129 Cu 1 5.381357 5.381362 0.237281 -0.000005 130 Cu 1 5.381562 5.381563 0.236875 -0.000001 131 O 2 3.237008 3.237008 -0.474016 0.000000 132 O 2 3.236975 3.236976 -0.473951 -0.000001 133 Cu 1 5.381611 5.381606 0.236783 0.000005 134 Cu 1 5.381563 5.381556 0.236881 0.000007 135 Cu 1 5.381307 5.381315 0.237378 -0.000009 136 Cu 1 5.381425 5.381425 0.237150 -0.000000 137 O 2 3.236965 3.236968 -0.473933 -0.000003 138 O 2 3.237004 3.237002 -0.474006 0.000001 139 Cu 1 5.381641 5.381632 0.236727 0.000008 140 Cu 1 5.381537 5.381533 0.236930 0.000004 141 Cu 1 5.381376 5.381385 0.237239 -0.000009 142 Cu 1 5.381442 5.381443 0.237115 -0.000001 143 O 2 3.237046 3.237046 -0.474091 0.000000 144 O 2 3.237007 3.237009 -0.474015 -0.000002 145 Cu 1 5.381727 5.381715 0.236558 0.000011 146 Cu 1 5.381459 5.381455 0.237085 0.000004 147 Cu 1 5.381238 5.381252 0.237510 -0.000013 148 Cu 1 5.381515 5.381517 0.236967 -0.000002 149 O 2 3.237016 3.237017 -0.474033 -0.000001 150 O 2 3.236998 3.236997 -0.473995 0.000001 151 Cu 1 5.381642 5.381629 0.236729 0.000012 152 Cu 1 5.381390 5.381389 0.237221 0.000001 153 Cu 1 5.381307 5.381318 0.237375 -0.000011 154 Cu 1 5.381601 5.381603 0.236796 -0.000002 155 O 2 3.236990 3.236992 -0.473982 -0.000003 156 O 2 3.237008 3.237008 -0.474016 0.000000 157 Cu 1 5.381649 5.381644 0.236707 0.000005 158 Cu 1 5.381455 5.381451 0.237094 0.000003 159 Cu 1 5.381216 5.381229 0.237555 -0.000013 160 Cu 1 5.381589 5.381581 0.236831 0.000008 161 O 2 3.237007 3.237008 -0.474015 -0.000001 162 O 2 3.237013 3.237014 -0.474027 -0.000001 163 Cu 1 5.381735 5.381726 0.236539 0.000009 164 Cu 1 5.381442 5.381436 0.237122 0.000005 165 Cu 1 5.381213 5.381228 0.237559 -0.000015 166 Cu 1 5.381523 5.381521 0.236956 0.000002 167 O 2 3.237017 3.237015 -0.474031 0.000002 168 O 2 3.237023 3.237022 -0.474045 0.000001 169 Cu 1 5.381610 5.381603 0.236788 0.000007 170 Cu 1 5.381532 5.381533 0.236934 -0.000001 171 Cu 1 5.381354 5.381360 0.237286 -0.000006 172 Cu 1 5.381527 5.381525 0.236947 0.000002 173 O 2 3.236988 3.236992 -0.473980 -0.000004 174 O 2 3.237002 3.237003 -0.474006 -0.000001 175 Cu 1 5.381485 5.381480 0.237035 0.000004 176 Cu 1 5.381501 5.381501 0.236998 0.000000 177 Cu 1 5.381444 5.381450 0.237106 -0.000006 178 Cu 1 5.381591 5.381585 0.236824 0.000006 179 O 2 3.237009 3.237009 -0.474018 -0.000000 180 O 2 3.237003 3.237004 -0.474007 -0.000002 181 Cu 1 5.381449 5.381450 0.237101 -0.000000 182 Cu 1 5.381473 5.381471 0.237056 0.000002 183 Cu 1 5.381447 5.381451 0.237102 -0.000004 184 Cu 1 5.381583 5.381577 0.236839 0.000006 185 O 2 3.237029 3.237029 -0.474058 -0.000000 186 O 2 3.236982 3.236984 -0.473966 -0.000002 187 Cu 1 5.381601 5.381599 0.236800 0.000001 188 Cu 1 5.381498 5.381497 0.237006 0.000001 189 Cu 1 5.381344 5.381351 0.237305 -0.000008 190 Cu 1 5.381526 5.381519 0.236954 0.000007 191 O 2 3.236983 3.236983 -0.473966 -0.000000 192 O 2 3.236998 3.236999 -0.473997 -0.000000 193 Cu 1 5.381554 5.381547 0.236899 0.000007 194 Cu 1 5.381478 5.381478 0.237044 0.000000 195 Cu 1 5.381475 5.381478 0.237047 -0.000003 196 Cu 1 5.381514 5.381518 0.236968 -0.000004 197 O 2 3.236979 3.236981 -0.473960 -0.000001 198 O 2 3.237031 3.237030 -0.474061 0.000000 199 Cu 1 5.381524 5.381521 0.236955 0.000003 200 Cu 1 5.381477 5.381476 0.237047 0.000001 201 Cu 1 5.381453 5.381456 0.237091 -0.000003 202 Cu 1 5.381498 5.381498 0.237004 -0.000001 203 O 2 3.236998 3.236998 -0.473995 -0.000000 204 O 2 3.237032 3.237030 -0.474062 0.000001 205 Cu 1 5.381492 5.381492 0.237016 0.000000 206 Cu 1 5.381565 5.381561 0.236874 0.000004 207 Cu 1 5.381384 5.381390 0.237227 -0.000006 208 Cu 1 5.381542 5.381540 0.236918 0.000002 209 O 2 3.237037 3.237038 -0.474075 -0.000001 210 O 2 3.236973 3.236973 -0.473947 0.000000 211 Cu 1 5.381501 5.381498 0.237000 0.000003 212 Cu 1 5.381565 5.381562 0.236873 0.000003 213 Cu 1 5.381399 5.381408 0.237193 -0.000009 214 Cu 1 5.381519 5.381515 0.236966 0.000004 215 O 2 3.236984 3.236984 -0.473968 0.000000 216 O 2 3.237036 3.237037 -0.474072 -0.000001 217 Cu 1 5.381632 5.381625 0.236743 0.000008 218 Cu 1 5.381482 5.381480 0.237038 0.000002 219 Cu 1 5.381409 5.381416 0.237174 -0.000007 220 Cu 1 5.381486 5.381487 0.237026 -0.000001 221 O 2 3.237016 3.237016 -0.474032 0.000000 222 O 2 3.237004 3.237004 -0.474008 0.000000 223 Cu 1 5.381635 5.381629 0.236735 0.000006 224 Cu 1 5.381480 5.381476 0.237044 0.000004 225 Cu 1 5.381329 5.381337 0.237334 -0.000007 226 Cu 1 5.381481 5.381479 0.237039 0.000002 227 O 2 3.236997 3.236999 -0.473997 -0.000002 228 O 2 3.236996 3.236998 -0.473994 -0.000002 229 Cu 1 5.381635 5.381629 0.236736 0.000007 230 Cu 1 5.381591 5.381583 0.236825 0.000008 231 Cu 1 5.381206 5.381220 0.237574 -0.000014 232 Cu 1 5.381497 5.381494 0.237009 0.000003 233 O 2 3.236987 3.236988 -0.473975 -0.000001 234 O 2 3.236998 3.237000 -0.473998 -0.000001 235 Cu 1 5.381641 5.381636 0.236722 0.000005 236 Cu 1 5.381528 5.381523 0.236950 0.000005 237 Cu 1 5.381287 5.381296 0.237417 -0.000009 238 Cu 1 5.381504 5.381503 0.236993 0.000000 239 O 2 3.236995 3.236996 -0.473992 -0.000001 240 O 2 3.237024 3.237026 -0.474051 -0.000002 241 Cu 1 5.381689 5.381673 0.236638 0.000016 242 Cu 1 5.381421 5.381420 0.237159 0.000001 243 Cu 1 5.381348 5.381359 0.237293 -0.000012 244 Cu 1 5.381453 5.381454 0.237093 -0.000002 245 O 2 3.236983 3.236984 -0.473967 -0.000001 246 O 2 3.237012 3.237013 -0.474025 -0.000001 247 Cu 1 5.381649 5.381637 0.236714 0.000011 248 Cu 1 5.381377 5.381375 0.237248 0.000002 249 Cu 1 5.381348 5.381359 0.237293 -0.000011 250 Cu 1 5.381507 5.381504 0.236989 0.000004 251 O 2 3.236971 3.236971 -0.473942 -0.000000 252 O 2 3.237001 3.237004 -0.474005 -0.000003 253 Cu 1 5.381659 5.381655 0.236686 0.000005 254 Cu 1 5.381448 5.381446 0.237106 0.000002 255 Cu 1 5.381179 5.381194 0.237627 -0.000014 256 Cu 1 5.381602 5.381595 0.236803 0.000007 257 O 2 3.237007 3.237006 -0.474012 0.000001 258 O 2 3.237023 3.237022 -0.474045 0.000001 259 Cu 1 5.381692 5.381682 0.236626 0.000011 260 Cu 1 5.381525 5.381521 0.236954 0.000003 261 Cu 1 5.381198 5.381213 0.237589 -0.000015 262 Cu 1 5.381540 5.381536 0.236924 0.000004 263 O 2 3.236968 3.236969 -0.473937 -0.000001 264 O 2 3.236997 3.236997 -0.473994 -0.000001 265 Cu 1 5.381630 5.381623 0.236747 0.000007 266 Cu 1 5.381431 5.381435 0.237134 -0.000004 267 Cu 1 5.381484 5.381490 0.237025 -0.000006 268 Cu 1 5.381491 5.381491 0.237018 -0.000000 269 O 2 3.236987 3.236986 -0.473972 0.000001 270 O 2 3.236991 3.236989 -0.473980 0.000002 271 Cu 1 5.381556 5.381551 0.236893 0.000005 272 Cu 1 5.381363 5.381362 0.237275 0.000001 273 Cu 1 5.381487 5.381493 0.237020 -0.000005 274 Cu 1 5.381540 5.381536 0.236923 0.000004 275 O 2 3.237047 3.237045 -0.474092 0.000002 276 O 2 3.236987 3.236987 -0.473974 0.000000 277 Cu 1 5.381482 5.381483 0.237035 -0.000001 278 Cu 1 5.381474 5.381478 0.237048 -0.000004 279 Cu 1 5.381403 5.381408 0.237189 -0.000005 280 Cu 1 5.381614 5.381607 0.236779 0.000008 281 O 2 3.237035 3.237037 -0.474072 -0.000001 282 O 2 3.236951 3.236950 -0.473901 0.000002 283 Cu 1 5.381559 5.381556 0.236885 0.000003 284 Cu 1 5.381508 5.381509 0.236983 -0.000001 285 Cu 1 5.381385 5.381392 0.237223 -0.000007 286 Cu 1 5.381546 5.381539 0.236915 0.000007 287 O 2 3.236981 3.236981 -0.473962 -0.000001 288 O 2 3.236982 3.236982 -0.473963 -0.000000 289 Cu 1 5.381499 5.381495 0.237006 0.000004 290 Cu 1 5.381538 5.381534 0.236927 0.000004 291 Cu 1 5.381624 5.381625 0.236751 -0.000001 292 Cu 1 5.381397 5.381402 0.237200 -0.000005 293 O 2 3.237035 3.237038 -0.474073 -0.000003 294 O 2 3.237005 3.237008 -0.474013 -0.000003 295 Cu 1 5.381459 5.381459 0.237082 -0.000001 296 Cu 1 5.381588 5.381583 0.236828 0.000005 297 Cu 1 5.381551 5.381550 0.236898 0.000001 298 Cu 1 5.381440 5.381443 0.237117 -0.000004 299 O 2 3.237002 3.237005 -0.474007 -0.000004 300 O 2 3.237014 3.237014 -0.474027 -0.000000 301 Cu 1 5.381348 5.381355 0.237297 -0.000007 302 Cu 1 5.381665 5.381656 0.236679 0.000009 303 Cu 1 5.381508 5.381508 0.236984 0.000000 304 Cu 1 5.381468 5.381467 0.237065 0.000001 305 O 2 3.237029 3.237028 -0.474058 0.000001 306 O 2 3.237023 3.237025 -0.474049 -0.000002 307 Cu 1 5.381434 5.381439 0.237127 -0.000005 308 Cu 1 5.381595 5.381589 0.236817 0.000006 309 Cu 1 5.381569 5.381570 0.236860 -0.000001 310 Cu 1 5.381438 5.381441 0.237120 -0.000003 311 O 2 3.237041 3.237041 -0.474082 0.000000 312 O 2 3.237043 3.237042 -0.474086 0.000001 313 Cu 1 5.381628 5.381621 0.236751 0.000007 314 Cu 1 5.381483 5.381481 0.237035 0.000002 315 Cu 1 5.381454 5.381461 0.237085 -0.000007 316 Cu 1 5.381465 5.381467 0.237068 -0.000001 317 O 2 3.237038 3.237041 -0.474079 -0.000002 318 O 2 3.237036 3.237040 -0.474076 -0.000003 319 Cu 1 5.381621 5.381617 0.236762 0.000005 320 Cu 1 5.381556 5.381551 0.236892 0.000005 321 Cu 1 5.381331 5.381339 0.237330 -0.000007 322 Cu 1 5.381493 5.381495 0.237012 -0.000003 323 O 2 3.237029 3.237032 -0.474061 -0.000003 324 O 2 3.237031 3.237030 -0.474061 0.000001 325 Cu 1 5.381543 5.381540 0.236917 0.000003 326 Cu 1 5.381666 5.381658 0.236676 0.000008 327 Cu 1 5.381279 5.381292 0.237429 -0.000013 328 Cu 1 5.381525 5.381525 0.236950 0.000000 329 O 2 3.237010 3.237012 -0.474022 -0.000001 330 O 2 3.237015 3.237013 -0.474027 0.000002 331 Cu 1 5.381599 5.381596 0.236805 0.000004 332 Cu 1 5.381567 5.381563 0.236870 0.000003 333 Cu 1 5.381426 5.381439 0.237135 -0.000013 334 Cu 1 5.381451 5.381449 0.237101 0.000002 335 O 2 3.237012 3.237012 -0.474024 -0.000000 336 O 2 3.237048 3.237048 -0.474096 0.000000 337 Cu 1 5.381660 5.381650 0.236691 0.000010 338 Cu 1 5.381524 5.381520 0.236957 0.000004 339 Cu 1 5.381384 5.381391 0.237225 -0.000006 340 Cu 1 5.381390 5.381395 0.237215 -0.000004 341 O 2 3.237031 3.237029 -0.474060 0.000002 342 O 2 3.236984 3.236985 -0.473969 -0.000001 343 Cu 1 5.381636 5.381628 0.236735 0.000008 344 Cu 1 5.381512 5.381511 0.236977 0.000001 345 Cu 1 5.381322 5.381327 0.237351 -0.000006 346 Cu 1 5.381497 5.381501 0.237003 -0.000004 347 O 2 3.237002 3.237002 -0.474005 -0.000000 348 O 2 3.236992 3.236991 -0.473983 0.000000 349 Cu 1 5.381556 5.381555 0.236888 0.000001 350 Cu 1 5.381627 5.381621 0.236752 0.000006 351 Cu 1 5.381234 5.381246 0.237520 -0.000013 352 Cu 1 5.381559 5.381556 0.236885 0.000003 353 O 2 3.236977 3.236977 -0.473954 -0.000001 354 O 2 3.237023 3.237022 -0.474045 0.000001 355 Cu 1 5.381612 5.381605 0.236783 0.000008 356 Cu 1 5.381583 5.381576 0.236841 0.000007 357 Cu 1 5.381320 5.381331 0.237349 -0.000011 358 Cu 1 5.381456 5.381458 0.237086 -0.000002 359 O 2 3.236985 3.236986 -0.473971 -0.000000 360 O 2 3.237037 3.237037 -0.474074 -0.000000 361 Cu 1 5.381507 5.381505 0.236988 0.000002 362 Cu 1 5.381543 5.381540 0.236917 0.000003 363 Cu 1 5.381566 5.381564 0.236869 0.000002 364 Cu 1 5.381345 5.381355 0.237300 -0.000010 365 O 2 3.237023 3.237023 -0.474045 -0.000000 366 O 2 3.237014 3.237013 -0.474027 0.000001 367 Cu 1 5.381433 5.381433 0.237134 0.000001 368 Cu 1 5.381547 5.381544 0.236908 0.000003 369 Cu 1 5.381579 5.381577 0.236844 0.000001 370 Cu 1 5.381395 5.381399 0.237206 -0.000003 371 O 2 3.236987 3.236988 -0.473975 -0.000001 372 O 2 3.236994 3.236995 -0.473989 -0.000001 373 Cu 1 5.381328 5.381331 0.237341 -0.000004 374 Cu 1 5.381587 5.381582 0.236831 0.000005 375 Cu 1 5.381504 5.381505 0.236990 -0.000001 376 Cu 1 5.381523 5.381521 0.236956 0.000003 377 O 2 3.236967 3.236965 -0.473932 0.000001 378 O 2 3.237009 3.237011 -0.474020 -0.000002 379 Cu 1 5.381420 5.381421 0.237160 -0.000001 380 Cu 1 5.381631 5.381622 0.236748 0.000009 381 Cu 1 5.381511 5.381513 0.236976 -0.000002 382 Cu 1 5.381411 5.381417 0.237172 -0.000006 383 O 2 3.236987 3.236986 -0.473973 0.000001 384 O 2 3.237041 3.237043 -0.474084 -0.000002 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 -0.000 -0.378 2 Cu 1 11.000 5.689 5.689 -0.000 -0.378 3 Cu 1 11.000 5.689 5.689 -0.000 -0.378 4 Cu 1 11.000 5.689 5.689 0.000 -0.378 5 O 2 6.000 2.622 2.622 -0.000 0.756 6 O 2 6.000 2.622 2.622 -0.000 0.755 7 Cu 1 11.000 5.689 5.689 0.000 -0.378 8 Cu 1 11.000 5.689 5.689 -0.000 -0.378 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.689 5.689 0.000 -0.378 11 O 2 6.000 2.622 2.622 0.000 0.756 12 O 2 6.000 2.622 2.622 -0.000 0.756 13 Cu 1 11.000 5.689 5.689 0.000 -0.378 14 Cu 1 11.000 5.689 5.689 -0.000 -0.378 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 0.000 -0.378 17 O 2 6.000 2.622 2.622 0.000 0.756 18 O 2 6.000 2.622 2.622 0.000 0.756 19 Cu 1 11.000 5.689 5.689 -0.000 -0.378 20 Cu 1 11.000 5.689 5.689 -0.000 -0.378 21 Cu 1 11.000 5.689 5.689 -0.000 -0.378 22 Cu 1 11.000 5.689 5.689 0.000 -0.378 23 O 2 6.000 2.622 2.622 -0.000 0.756 24 O 2 6.000 2.622 2.622 -0.000 0.756 25 Cu 1 11.000 5.689 5.689 -0.000 -0.378 26 Cu 1 11.000 5.689 5.689 -0.000 -0.378 27 Cu 1 11.000 5.689 5.689 0.000 -0.378 28 Cu 1 11.000 5.689 5.689 0.000 -0.378 29 O 2 6.000 2.622 2.622 0.000 0.755 30 O 2 6.000 2.622 2.622 -0.000 0.756 31 Cu 1 11.000 5.689 5.689 -0.000 -0.378 32 Cu 1 11.000 5.689 5.689 -0.000 -0.378 33 Cu 1 11.000 5.689 5.689 0.000 -0.378 34 Cu 1 11.000 5.689 5.689 0.000 -0.378 35 O 2 6.000 2.622 2.622 0.000 0.756 36 O 2 6.000 2.622 2.622 0.000 0.756 37 Cu 1 11.000 5.689 5.689 -0.000 -0.378 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.689 5.689 0.000 -0.378 40 Cu 1 11.000 5.689 5.689 0.000 -0.378 41 O 2 6.000 2.622 2.622 -0.000 0.756 42 O 2 6.000 2.622 2.622 0.000 0.756 43 Cu 1 11.000 5.689 5.689 -0.000 -0.378 44 Cu 1 11.000 5.689 5.689 0.000 -0.378 45 Cu 1 11.000 5.689 5.689 0.000 -0.378 46 Cu 1 11.000 5.689 5.689 0.000 -0.378 47 O 2 6.000 2.622 2.622 -0.000 0.755 48 O 2 6.000 2.622 2.622 -0.000 0.756 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.689 5.689 -0.000 -0.378 51 Cu 1 11.000 5.689 5.689 0.000 -0.378 52 Cu 1 11.000 5.689 5.689 0.000 -0.378 53 O 2 6.000 2.622 2.622 0.000 0.756 54 O 2 6.000 2.622 2.622 0.000 0.756 55 Cu 1 11.000 5.689 5.689 -0.000 -0.378 56 Cu 1 11.000 5.689 5.689 -0.000 -0.378 57 Cu 1 11.000 5.689 5.689 0.000 -0.378 58 Cu 1 11.000 5.689 5.689 0.000 -0.378 59 O 2 6.000 2.622 2.622 -0.000 0.756 60 O 2 6.000 2.622 2.622 0.000 0.756 61 Cu 1 11.000 5.689 5.689 -0.000 -0.378 62 Cu 1 11.000 5.689 5.689 -0.000 -0.378 63 Cu 1 11.000 5.689 5.689 0.000 -0.378 64 Cu 1 11.000 5.689 5.689 -0.000 -0.378 65 O 2 6.000 2.622 2.622 -0.000 0.756 66 O 2 6.000 2.622 2.622 -0.000 0.756 67 Cu 1 11.000 5.689 5.689 -0.000 -0.378 68 Cu 1 11.000 5.689 5.689 -0.000 -0.378 69 Cu 1 11.000 5.689 5.689 0.000 -0.378 70 Cu 1 11.000 5.689 5.689 0.000 -0.378 71 O 2 6.000 2.622 2.622 -0.000 0.756 72 O 2 6.000 2.622 2.622 0.000 0.756 73 Cu 1 11.000 5.689 5.689 -0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 0.000 -0.378 77 O 2 6.000 2.622 2.622 -0.000 0.756 78 O 2 6.000 2.622 2.622 -0.000 0.756 79 Cu 1 11.000 5.689 5.689 -0.000 -0.378 80 Cu 1 11.000 5.689 5.689 -0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 0.000 -0.378 83 O 2 6.000 2.622 2.622 -0.000 0.756 84 O 2 6.000 2.622 2.622 -0.000 0.756 85 Cu 1 11.000 5.689 5.689 0.000 -0.378 86 Cu 1 11.000 5.689 5.689 -0.000 -0.378 87 Cu 1 11.000 5.689 5.689 0.000 -0.378 88 Cu 1 11.000 5.689 5.689 0.000 -0.378 89 O 2 6.000 2.622 2.622 0.000 0.756 90 O 2 6.000 2.622 2.622 0.000 0.756 91 Cu 1 11.000 5.689 5.689 -0.000 -0.378 92 Cu 1 11.000 5.689 5.689 -0.000 -0.378 93 Cu 1 11.000 5.689 5.689 -0.000 -0.378 94 Cu 1 11.000 5.689 5.689 0.000 -0.378 95 O 2 6.000 2.622 2.622 -0.000 0.756 96 O 2 6.000 2.622 2.622 0.000 0.756 97 Cu 1 11.000 5.689 5.689 -0.000 -0.378 98 Cu 1 11.000 5.689 5.689 -0.000 -0.378 99 Cu 1 11.000 5.689 5.689 0.000 -0.378 100 Cu 1 11.000 5.689 5.689 0.000 -0.378 101 O 2 6.000 2.622 2.622 0.000 0.756 102 O 2 6.000 2.622 2.622 -0.000 0.756 103 Cu 1 11.000 5.689 5.689 0.000 -0.378 104 Cu 1 11.000 5.689 5.689 -0.000 -0.378 105 Cu 1 11.000 5.689 5.689 0.000 -0.378 106 Cu 1 11.000 5.689 5.689 0.000 -0.378 107 O 2 6.000 2.622 2.622 0.000 0.756 108 O 2 6.000 2.622 2.622 0.000 0.756 109 Cu 1 11.000 5.689 5.689 0.000 -0.378 110 Cu 1 11.000 5.689 5.689 0.000 -0.378 111 Cu 1 11.000 5.689 5.689 0.000 -0.378 112 Cu 1 11.000 5.689 5.689 0.000 -0.378 113 O 2 6.000 2.622 2.622 0.000 0.756 114 O 2 6.000 2.622 2.622 -0.000 0.756 115 Cu 1 11.000 5.689 5.689 0.000 -0.378 116 Cu 1 11.000 5.689 5.689 -0.000 -0.378 117 Cu 1 11.000 5.689 5.689 0.000 -0.378 118 Cu 1 11.000 5.689 5.689 0.000 -0.378 119 O 2 6.000 2.622 2.622 0.000 0.756 120 O 2 6.000 2.622 2.622 -0.000 0.756 121 Cu 1 11.000 5.689 5.689 -0.000 -0.378 122 Cu 1 11.000 5.689 5.689 -0.000 -0.378 123 Cu 1 11.000 5.689 5.689 0.000 -0.378 124 Cu 1 11.000 5.689 5.689 0.000 -0.378 125 O 2 6.000 2.622 2.622 0.000 0.756 126 O 2 6.000 2.622 2.622 -0.000 0.756 127 Cu 1 11.000 5.689 5.689 0.000 -0.378 128 Cu 1 11.000 5.689 5.689 -0.000 -0.378 129 Cu 1 11.000 5.689 5.689 0.000 -0.378 130 Cu 1 11.000 5.689 5.689 0.000 -0.378 131 O 2 6.000 2.622 2.622 0.000 0.756 132 O 2 6.000 2.622 2.622 -0.000 0.756 133 Cu 1 11.000 5.689 5.689 -0.000 -0.378 134 Cu 1 11.000 5.689 5.689 -0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.378 136 Cu 1 11.000 5.689 5.689 0.000 -0.378 137 O 2 6.000 2.622 2.622 -0.000 0.756 138 O 2 6.000 2.622 2.622 0.000 0.756 139 Cu 1 11.000 5.689 5.689 -0.000 -0.378 140 Cu 1 11.000 5.689 5.689 -0.000 -0.378 141 Cu 1 11.000 5.689 5.689 0.000 -0.378 142 Cu 1 11.000 5.689 5.689 0.000 -0.378 143 O 2 6.000 2.622 2.622 0.000 0.755 144 O 2 6.000 2.622 2.622 -0.000 0.756 145 Cu 1 11.000 5.689 5.689 -0.000 -0.378 146 Cu 1 11.000 5.689 5.689 -0.000 -0.378 147 Cu 1 11.000 5.689 5.689 0.000 -0.378 148 Cu 1 11.000 5.689 5.689 0.000 -0.378 149 O 2 6.000 2.622 2.622 -0.000 0.756 150 O 2 6.000 2.622 2.622 0.000 0.756 151 Cu 1 11.000 5.689 5.689 -0.000 -0.378 152 Cu 1 11.000 5.689 5.689 0.000 -0.378 153 Cu 1 11.000 5.689 5.689 0.000 -0.378 154 Cu 1 11.000 5.689 5.689 0.000 -0.378 155 O 2 6.000 2.622 2.622 -0.000 0.756 156 O 2 6.000 2.622 2.622 0.000 0.756 157 Cu 1 11.000 5.689 5.689 -0.000 -0.378 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.689 5.689 0.000 -0.378 160 Cu 1 11.000 5.689 5.689 -0.000 -0.378 161 O 2 6.000 2.622 2.622 -0.000 0.756 162 O 2 6.000 2.622 2.622 -0.000 0.756 163 Cu 1 11.000 5.689 5.689 -0.000 -0.378 164 Cu 1 11.000 5.689 5.689 -0.000 -0.378 165 Cu 1 11.000 5.689 5.689 0.000 -0.378 166 Cu 1 11.000 5.689 5.689 -0.000 -0.378 167 O 2 6.000 2.622 2.622 0.000 0.756 168 O 2 6.000 2.622 2.622 0.000 0.756 169 Cu 1 11.000 5.689 5.689 -0.000 -0.378 170 Cu 1 11.000 5.689 5.689 0.000 -0.378 171 Cu 1 11.000 5.689 5.689 0.000 -0.378 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.622 2.622 -0.000 0.756 174 O 2 6.000 2.622 2.622 -0.000 0.756 175 Cu 1 11.000 5.689 5.689 -0.000 -0.378 176 Cu 1 11.000 5.689 5.689 -0.000 -0.378 177 Cu 1 11.000 5.689 5.689 0.000 -0.378 178 Cu 1 11.000 5.689 5.689 -0.000 -0.378 179 O 2 6.000 2.622 2.622 -0.000 0.756 180 O 2 6.000 2.622 2.622 -0.000 0.756 181 Cu 1 11.000 5.689 5.689 0.000 -0.378 182 Cu 1 11.000 5.689 5.689 0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.378 184 Cu 1 11.000 5.689 5.689 -0.000 -0.378 185 O 2 6.000 2.622 2.622 0.000 0.756 186 O 2 6.000 2.622 2.622 -0.000 0.756 187 Cu 1 11.000 5.689 5.689 0.000 -0.378 188 Cu 1 11.000 5.689 5.689 -0.000 -0.378 189 Cu 1 11.000 5.689 5.689 0.000 -0.378 190 Cu 1 11.000 5.689 5.689 -0.000 -0.378 191 O 2 6.000 2.622 2.622 0.000 0.756 192 O 2 6.000 2.622 2.622 0.000 0.756 193 Cu 1 11.000 5.689 5.689 -0.000 -0.378 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 0.000 -0.378 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.622 2.622 -0.000 0.756 198 O 2 6.000 2.622 2.622 0.000 0.756 199 Cu 1 11.000 5.689 5.689 -0.000 -0.378 200 Cu 1 11.000 5.689 5.689 -0.000 -0.378 201 Cu 1 11.000 5.689 5.689 0.000 -0.378 202 Cu 1 11.000 5.689 5.689 0.000 -0.378 203 O 2 6.000 2.622 2.622 -0.000 0.756 204 O 2 6.000 2.622 2.622 0.000 0.756 205 Cu 1 11.000 5.689 5.689 -0.000 -0.378 206 Cu 1 11.000 5.689 5.689 -0.000 -0.378 207 Cu 1 11.000 5.689 5.689 0.000 -0.378 208 Cu 1 11.000 5.689 5.689 -0.000 -0.378 209 O 2 6.000 2.622 2.622 -0.000 0.756 210 O 2 6.000 2.622 2.622 0.000 0.756 211 Cu 1 11.000 5.689 5.689 0.000 -0.378 212 Cu 1 11.000 5.689 5.689 -0.000 -0.378 213 Cu 1 11.000 5.689 5.689 0.000 -0.378 214 Cu 1 11.000 5.689 5.689 -0.000 -0.378 215 O 2 6.000 2.622 2.622 0.000 0.756 216 O 2 6.000 2.622 2.622 -0.000 0.756 217 Cu 1 11.000 5.689 5.689 -0.000 -0.378 218 Cu 1 11.000 5.689 5.689 0.000 -0.378 219 Cu 1 11.000 5.689 5.689 0.000 -0.378 220 Cu 1 11.000 5.689 5.689 0.000 -0.378 221 O 2 6.000 2.622 2.622 0.000 0.756 222 O 2 6.000 2.622 2.622 0.000 0.756 223 Cu 1 11.000 5.689 5.689 -0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.378 225 Cu 1 11.000 5.689 5.689 0.000 -0.378 226 Cu 1 11.000 5.689 5.689 0.000 -0.378 227 O 2 6.000 2.622 2.622 -0.000 0.756 228 O 2 6.000 2.622 2.622 -0.000 0.756 229 Cu 1 11.000 5.689 5.689 -0.000 -0.378 230 Cu 1 11.000 5.689 5.689 -0.000 -0.378 231 Cu 1 11.000 5.689 5.689 0.000 -0.378 232 Cu 1 11.000 5.689 5.689 -0.000 -0.378 233 O 2 6.000 2.622 2.622 -0.000 0.756 234 O 2 6.000 2.622 2.622 -0.000 0.756 235 Cu 1 11.000 5.689 5.689 -0.000 -0.378 236 Cu 1 11.000 5.689 5.689 -0.000 -0.378 237 Cu 1 11.000 5.689 5.689 0.000 -0.378 238 Cu 1 11.000 5.689 5.689 -0.000 -0.378 239 O 2 6.000 2.622 2.622 -0.000 0.756 240 O 2 6.000 2.622 2.622 -0.000 0.756 241 Cu 1 11.000 5.689 5.689 -0.000 -0.378 242 Cu 1 11.000 5.689 5.689 0.000 -0.378 243 Cu 1 11.000 5.689 5.689 0.000 -0.378 244 Cu 1 11.000 5.689 5.689 0.000 -0.378 245 O 2 6.000 2.622 2.622 -0.000 0.756 246 O 2 6.000 2.622 2.622 -0.000 0.756 247 Cu 1 11.000 5.689 5.689 -0.000 -0.378 248 Cu 1 11.000 5.689 5.689 -0.000 -0.378 249 Cu 1 11.000 5.689 5.689 0.000 -0.378 250 Cu 1 11.000 5.689 5.689 -0.000 -0.378 251 O 2 6.000 2.622 2.622 0.000 0.756 252 O 2 6.000 2.622 2.622 -0.000 0.756 253 Cu 1 11.000 5.689 5.689 -0.000 -0.378 254 Cu 1 11.000 5.689 5.689 0.000 -0.378 255 Cu 1 11.000 5.689 5.689 0.000 -0.378 256 Cu 1 11.000 5.689 5.689 -0.000 -0.378 257 O 2 6.000 2.622 2.622 0.000 0.756 258 O 2 6.000 2.622 2.622 0.000 0.756 259 Cu 1 11.000 5.689 5.689 -0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.689 5.689 0.000 -0.378 262 Cu 1 11.000 5.689 5.689 -0.000 -0.378 263 O 2 6.000 2.622 2.622 -0.000 0.756 264 O 2 6.000 2.622 2.622 -0.000 0.756 265 Cu 1 11.000 5.689 5.689 -0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.689 5.689 -0.000 -0.378 269 O 2 6.000 2.622 2.622 0.000 0.756 270 O 2 6.000 2.622 2.622 0.000 0.756 271 Cu 1 11.000 5.689 5.689 -0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.378 273 Cu 1 11.000 5.689 5.689 0.000 -0.378 274 Cu 1 11.000 5.689 5.689 -0.000 -0.378 275 O 2 6.000 2.622 2.622 0.000 0.756 276 O 2 6.000 2.622 2.622 0.000 0.756 277 Cu 1 11.000 5.689 5.689 0.000 -0.378 278 Cu 1 11.000 5.689 5.689 0.000 -0.378 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 -0.000 -0.378 281 O 2 6.000 2.622 2.622 -0.000 0.756 282 O 2 6.000 2.622 2.622 0.000 0.756 283 Cu 1 11.000 5.689 5.689 -0.000 -0.378 284 Cu 1 11.000 5.689 5.689 -0.000 -0.378 285 Cu 1 11.000 5.689 5.689 0.000 -0.378 286 Cu 1 11.000 5.689 5.689 -0.000 -0.378 287 O 2 6.000 2.622 2.622 -0.000 0.756 288 O 2 6.000 2.622 2.622 -0.000 0.756 289 Cu 1 11.000 5.689 5.689 -0.000 -0.378 290 Cu 1 11.000 5.689 5.689 -0.000 -0.378 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.689 5.689 0.000 -0.378 293 O 2 6.000 2.622 2.622 -0.000 0.756 294 O 2 6.000 2.622 2.622 -0.000 0.756 295 Cu 1 11.000 5.689 5.689 0.000 -0.378 296 Cu 1 11.000 5.689 5.689 -0.000 -0.378 297 Cu 1 11.000 5.689 5.689 -0.000 -0.378 298 Cu 1 11.000 5.689 5.689 0.000 -0.378 299 O 2 6.000 2.622 2.622 -0.000 0.756 300 O 2 6.000 2.622 2.622 -0.000 0.756 301 Cu 1 11.000 5.689 5.689 0.000 -0.378 302 Cu 1 11.000 5.689 5.689 -0.000 -0.378 303 Cu 1 11.000 5.689 5.689 -0.000 -0.378 304 Cu 1 11.000 5.689 5.689 -0.000 -0.378 305 O 2 6.000 2.622 2.622 0.000 0.756 306 O 2 6.000 2.622 2.622 -0.000 0.756 307 Cu 1 11.000 5.689 5.689 0.000 -0.378 308 Cu 1 11.000 5.689 5.689 -0.000 -0.378 309 Cu 1 11.000 5.689 5.689 0.000 -0.378 310 Cu 1 11.000 5.689 5.689 0.000 -0.378 311 O 2 6.000 2.622 2.622 0.000 0.756 312 O 2 6.000 2.622 2.622 0.000 0.755 313 Cu 1 11.000 5.689 5.689 -0.000 -0.378 314 Cu 1 11.000 5.689 5.689 -0.000 -0.378 315 Cu 1 11.000 5.689 5.689 0.000 -0.378 316 Cu 1 11.000 5.689 5.689 0.000 -0.378 317 O 2 6.000 2.622 2.622 -0.000 0.756 318 O 2 6.000 2.622 2.622 -0.000 0.756 319 Cu 1 11.000 5.689 5.689 -0.000 -0.378 320 Cu 1 11.000 5.689 5.689 -0.000 -0.378 321 Cu 1 11.000 5.689 5.689 0.000 -0.378 322 Cu 1 11.000 5.689 5.689 0.000 -0.378 323 O 2 6.000 2.622 2.622 -0.000 0.756 324 O 2 6.000 2.622 2.622 0.000 0.756 325 Cu 1 11.000 5.689 5.689 -0.000 -0.378 326 Cu 1 11.000 5.689 5.689 -0.000 -0.378 327 Cu 1 11.000 5.689 5.689 0.000 -0.378 328 Cu 1 11.000 5.689 5.689 -0.000 -0.378 329 O 2 6.000 2.622 2.622 -0.000 0.756 330 O 2 6.000 2.622 2.622 0.000 0.756 331 Cu 1 11.000 5.689 5.689 -0.000 -0.378 332 Cu 1 11.000 5.689 5.689 -0.000 -0.378 333 Cu 1 11.000 5.689 5.689 0.000 -0.378 334 Cu 1 11.000 5.689 5.689 -0.000 -0.378 335 O 2 6.000 2.622 2.622 0.000 0.756 336 O 2 6.000 2.622 2.622 0.000 0.756 337 Cu 1 11.000 5.689 5.689 -0.000 -0.378 338 Cu 1 11.000 5.689 5.689 -0.000 -0.378 339 Cu 1 11.000 5.689 5.689 0.000 -0.378 340 Cu 1 11.000 5.689 5.689 0.000 -0.378 341 O 2 6.000 2.622 2.622 0.000 0.756 342 O 2 6.000 2.622 2.622 -0.000 0.756 343 Cu 1 11.000 5.689 5.689 -0.000 -0.378 344 Cu 1 11.000 5.689 5.689 0.000 -0.378 345 Cu 1 11.000 5.689 5.689 0.000 -0.378 346 Cu 1 11.000 5.689 5.689 0.000 -0.378 347 O 2 6.000 2.622 2.622 0.000 0.756 348 O 2 6.000 2.622 2.622 0.000 0.756 349 Cu 1 11.000 5.689 5.689 0.000 -0.378 350 Cu 1 11.000 5.689 5.689 -0.000 -0.378 351 Cu 1 11.000 5.689 5.689 0.000 -0.378 352 Cu 1 11.000 5.689 5.689 -0.000 -0.378 353 O 2 6.000 2.622 2.622 0.000 0.756 354 O 2 6.000 2.622 2.622 0.000 0.756 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 -0.000 -0.378 357 Cu 1 11.000 5.689 5.689 0.000 -0.378 358 Cu 1 11.000 5.689 5.689 -0.000 -0.378 359 O 2 6.000 2.622 2.622 0.000 0.756 360 O 2 6.000 2.622 2.622 -0.000 0.756 361 Cu 1 11.000 5.689 5.689 -0.000 -0.378 362 Cu 1 11.000 5.689 5.689 -0.000 -0.378 363 Cu 1 11.000 5.689 5.689 -0.000 -0.378 364 Cu 1 11.000 5.689 5.689 0.000 -0.378 365 O 2 6.000 2.622 2.622 0.000 0.756 366 O 2 6.000 2.622 2.622 0.000 0.756 367 Cu 1 11.000 5.689 5.689 -0.000 -0.378 368 Cu 1 11.000 5.689 5.689 0.000 -0.378 369 Cu 1 11.000 5.689 5.689 -0.000 -0.378 370 Cu 1 11.000 5.689 5.689 0.000 -0.378 371 O 2 6.000 2.622 2.622 -0.000 0.756 372 O 2 6.000 2.622 2.622 -0.000 0.756 373 Cu 1 11.000 5.689 5.689 0.000 -0.378 374 Cu 1 11.000 5.689 5.689 -0.000 -0.378 375 Cu 1 11.000 5.689 5.689 -0.000 -0.378 376 Cu 1 11.000 5.689 5.689 -0.000 -0.378 377 O 2 6.000 2.622 2.622 0.000 0.756 378 O 2 6.000 2.622 2.622 -0.000 0.756 379 Cu 1 11.000 5.689 5.689 0.000 -0.378 380 Cu 1 11.000 5.689 5.689 -0.000 -0.378 381 Cu 1 11.000 5.689 5.689 0.000 -0.378 382 Cu 1 11.000 5.689 5.689 0.000 -0.378 383 O 2 6.000 2.622 2.622 0.000 0.756 384 O 2 6.000 2.622 2.622 -0.000 0.756 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.608068685483886 -------- Informations at step = 4 ------------ Optimization Method = BFGS Total Energy = -14340.6080686855 Internal Pressure [bar] = 118.4432992835 Real energy change = -0.0089958494 Predicted change in energy = -0.0000102372 Scaling factor = 0.5653827623 Step size = 0.0036110191 Trust radius = 0.1889726133 Decrease in energy = NO Used time = 235.264 Convergence check : Max. step size = 0.0036110191 Conv. limit for step size = 0.0030000000 Convergence in step size = NO RMS step size = 0.0001971637 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0001274504 Conv. limit for gradients = 0.0004500000 Conv. in gradients = YES RMS gradient = 0.0000428300 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = 18.4432992835 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = YES --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 5 -------------------------- CELL| Volume [angstrom^3]: 4803.490 CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873 CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873 CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 89.999 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 412288 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2416256 PW_GRID| Information for grid number 21 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3217E-02 Volume (a.u.^3) 32415.5557 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 22 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32415.5557 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 23 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8685E-01 Volume (a.u.^3) 32415.5557 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 24 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5065 Volume (a.u.^3) 32415.5557 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 21 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 22 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 23 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 24 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 65.2 0.00000819 -14340.6618238401 -1.43E+04 2 OT DIIS 0.15E+00 14.4 0.00000575 -14340.6382911556 2.35E-02 3 OT DIIS 0.15E+00 16.7 0.00000340 -14340.6061279247 3.22E-02 4 OT DIIS 0.15E+00 14.7 0.00000273 -14340.5995586252 6.57E-03 5 OT DIIS 0.15E+00 16.5 0.00000224 -14340.6046457224 -5.09E-03 6 OT DIIS 0.15E+00 15.3 0.00000161 -14340.6110973661 -6.45E-03 7 OT DIIS 0.15E+00 15.1 0.00000116 -14340.6112829470 -1.86E-04 8 OT DIIS 0.15E+00 15.5 0.00000100 -14340.6115246887 -2.42E-04 *** SCF run converged in 8 steps *** Electronic density on regular grids: -3583.9995028015 0.0004971985 Core density on regular grids: 3583.9999684964 -0.0000315036 Total charge density on r-space grids: 0.0004656949 Total charge density g-space grids: 0.0004656949 Overlap energy of the core charge distribution: 0.00003281709575 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7155.36349390998839 Hartree energy: 2736.19387168969661 Exchange-correlation energy: -2446.62412330465713 Dispersion energy: -3.54522893706569 DFT+U energy: 20.46487862104374 Total energy: -14340.61152468867840 Integrated absolute spin density : 0.0038226569 Ideal and single determinant S**2 : 0.000000 0.000003 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.381463 5.381448 0.237090 0.000015 2 Cu 1 5.381420 5.381418 0.237162 0.000003 3 Cu 1 5.381415 5.381433 0.237152 -0.000018 4 Cu 1 5.381606 5.381601 0.236794 0.000005 5 O 2 3.237038 3.237037 -0.474075 0.000001 6 O 2 3.237062 3.237069 -0.474131 -0.000007 7 Cu 1 5.381597 5.381587 0.236816 0.000010 8 Cu 1 5.381366 5.381381 0.237253 -0.000015 9 Cu 1 5.381457 5.381462 0.237081 -0.000005 10 Cu 1 5.381569 5.381560 0.236870 0.000009 11 O 2 3.237037 3.237029 -0.474066 0.000008 12 O 2 3.237032 3.237032 -0.474064 0.000001 13 Cu 1 5.381692 5.381676 0.236632 0.000016 14 Cu 1 5.381450 5.381475 0.237075 -0.000025 15 Cu 1 5.381328 5.381333 0.237339 -0.000004 16 Cu 1 5.381501 5.381493 0.237006 0.000008 17 O 2 3.237024 3.237028 -0.474052 -0.000005 18 O 2 3.237038 3.237035 -0.474073 0.000003 19 Cu 1 5.381474 5.381453 0.237073 0.000020 20 Cu 1 5.381608 5.381607 0.236785 0.000001 21 Cu 1 5.381313 5.381334 0.237352 -0.000021 22 Cu 1 5.381526 5.381520 0.236953 0.000006 23 O 2 3.237038 3.237041 -0.474079 -0.000003 24 O 2 3.237041 3.237048 -0.474090 -0.000007 25 Cu 1 5.381386 5.381382 0.237232 0.000003 26 Cu 1 5.381610 5.381613 0.236778 -0.000003 27 Cu 1 5.381366 5.381380 0.237254 -0.000014 28 Cu 1 5.381455 5.381437 0.237108 0.000018 29 O 2 3.237036 3.237036 -0.474073 -0.000000 30 O 2 3.237045 3.237051 -0.474096 -0.000006 31 Cu 1 5.381499 5.381497 0.237004 0.000003 32 Cu 1 5.381485 5.381494 0.237021 -0.000009 33 Cu 1 5.381593 5.381592 0.236815 0.000001 34 Cu 1 5.381445 5.381439 0.237116 0.000007 35 O 2 3.237042 3.237043 -0.474086 -0.000001 36 O 2 3.237015 3.237014 -0.474029 0.000000 37 Cu 1 5.381453 5.381447 0.237101 0.000006 38 Cu 1 5.381504 5.381525 0.236971 -0.000021 39 Cu 1 5.381571 5.381561 0.236868 0.000010 40 Cu 1 5.381424 5.381417 0.237159 0.000007 41 O 2 3.237025 3.237027 -0.474052 -0.000001 42 O 2 3.237016 3.237016 -0.474032 -0.000001 43 Cu 1 5.381291 5.381286 0.237423 0.000005 44 Cu 1 5.381578 5.381603 0.236819 -0.000024 45 Cu 1 5.381413 5.381419 0.237169 -0.000006 46 Cu 1 5.381594 5.381577 0.236829 0.000016 47 O 2 3.237051 3.237053 -0.474104 -0.000002 48 O 2 3.237037 3.237035 -0.474072 0.000003 49 Cu 1 5.381324 5.381343 0.237334 -0.000019 50 Cu 1 5.381513 5.381513 0.236974 0.000000 51 Cu 1 5.381532 5.381527 0.236941 0.000006 52 Cu 1 5.381625 5.381615 0.236760 0.000010 53 O 2 3.237025 3.237024 -0.474049 0.000001 54 O 2 3.237043 3.237039 -0.474083 0.000004 55 Cu 1 5.381489 5.381494 0.237016 -0.000005 56 Cu 1 5.381461 5.381462 0.237077 -0.000002 57 Cu 1 5.381618 5.381610 0.236772 0.000007 58 Cu 1 5.381422 5.381422 0.237156 -0.000001 59 O 2 3.237037 3.237039 -0.474076 -0.000002 60 O 2 3.237025 3.237024 -0.474049 0.000001 61 Cu 1 5.381411 5.381413 0.237176 -0.000002 62 Cu 1 5.381532 5.381538 0.236930 -0.000006 63 Cu 1 5.381645 5.381633 0.236722 0.000012 64 Cu 1 5.381404 5.381407 0.237189 -0.000003 65 O 2 3.237025 3.237025 -0.474050 -0.000000 66 O 2 3.237008 3.237011 -0.474019 -0.000003 67 Cu 1 5.381326 5.381337 0.237338 -0.000011 68 Cu 1 5.381568 5.381574 0.236857 -0.000006 69 Cu 1 5.381550 5.381536 0.236914 0.000014 70 Cu 1 5.381388 5.381384 0.237228 0.000004 71 O 2 3.237024 3.237026 -0.474049 -0.000002 72 O 2 3.237028 3.237029 -0.474057 -0.000000 73 Cu 1 5.381508 5.381512 0.236980 -0.000004 74 Cu 1 5.381450 5.381444 0.237106 0.000005 75 Cu 1 5.381480 5.381482 0.237037 -0.000002 76 Cu 1 5.381585 5.381581 0.236835 0.000004 77 O 2 3.237046 3.237048 -0.474094 -0.000002 78 O 2 3.237042 3.237046 -0.474087 -0.000004 79 Cu 1 5.381515 5.381513 0.236972 0.000002 80 Cu 1 5.381446 5.381448 0.237106 -0.000002 81 Cu 1 5.381469 5.381471 0.237059 -0.000002 82 Cu 1 5.381449 5.381446 0.237106 0.000003 83 O 2 3.237051 3.237052 -0.474103 -0.000000 84 O 2 3.237016 3.237017 -0.474033 -0.000001 85 Cu 1 5.381702 5.381694 0.236604 0.000008 86 Cu 1 5.381470 5.381477 0.237053 -0.000007 87 Cu 1 5.381412 5.381409 0.237179 0.000002 88 Cu 1 5.381438 5.381441 0.237121 -0.000003 89 O 2 3.237025 3.237026 -0.474052 -0.000001 90 O 2 3.237022 3.237021 -0.474043 0.000001 91 Cu 1 5.381465 5.381460 0.237075 0.000005 92 Cu 1 5.381376 5.381378 0.237246 -0.000002 93 Cu 1 5.381371 5.381370 0.237260 0.000001 94 Cu 1 5.381698 5.381701 0.236601 -0.000003 95 O 2 3.237021 3.237023 -0.474044 -0.000002 96 O 2 3.237010 3.237008 -0.474017 0.000002 97 Cu 1 5.381501 5.381490 0.237009 0.000010 98 Cu 1 5.381426 5.381423 0.237150 0.000003 99 Cu 1 5.381496 5.381502 0.237002 -0.000006 100 Cu 1 5.381481 5.381482 0.237036 -0.000001 101 O 2 3.237033 3.237030 -0.474063 0.000003 102 O 2 3.237034 3.237038 -0.474072 -0.000004 103 Cu 1 5.381524 5.381520 0.236956 0.000005 104 Cu 1 5.381382 5.381385 0.237234 -0.000003 105 Cu 1 5.381609 5.381613 0.236777 -0.000004 106 Cu 1 5.381496 5.381496 0.237007 -0.000000 107 O 2 3.237003 3.236998 -0.474002 0.000005 108 O 2 3.237002 3.236998 -0.474001 0.000004 109 Cu 1 5.381514 5.381507 0.236979 0.000007 110 Cu 1 5.381601 5.381611 0.236788 -0.000011 111 Cu 1 5.381385 5.381380 0.237235 0.000005 112 Cu 1 5.381548 5.381548 0.236904 -0.000000 113 O 2 3.237012 3.237014 -0.474026 -0.000001 114 O 2 3.237043 3.237044 -0.474088 -0.000001 115 Cu 1 5.381579 5.381568 0.236853 0.000012 116 Cu 1 5.381415 5.381419 0.237165 -0.000004 117 Cu 1 5.381471 5.381473 0.237056 -0.000002 118 Cu 1 5.381512 5.381514 0.236975 -0.000002 119 O 2 3.237048 3.237050 -0.474098 -0.000002 120 O 2 3.237049 3.237052 -0.474100 -0.000003 121 Cu 1 5.381557 5.381557 0.236886 0.000001 122 Cu 1 5.381526 5.381527 0.236947 -0.000001 123 Cu 1 5.381480 5.381478 0.237041 0.000002 124 Cu 1 5.381423 5.381417 0.237161 0.000006 125 O 2 3.237043 3.237037 -0.474080 0.000006 126 O 2 3.237024 3.237027 -0.474051 -0.000003 127 Cu 1 5.381556 5.381557 0.236887 -0.000001 128 Cu 1 5.381476 5.381480 0.237044 -0.000005 129 Cu 1 5.381462 5.381454 0.237085 0.000008 130 Cu 1 5.381500 5.381501 0.236999 -0.000000 131 O 2 3.237019 3.237015 -0.474034 0.000003 132 O 2 3.237007 3.237007 -0.474014 -0.000000 133 Cu 1 5.381410 5.381409 0.237181 0.000001 134 Cu 1 5.381442 5.381454 0.237105 -0.000012 135 Cu 1 5.381450 5.381436 0.237114 0.000013 136 Cu 1 5.381633 5.381635 0.236732 -0.000002 137 O 2 3.236999 3.237005 -0.474004 -0.000006 138 O 2 3.237029 3.237023 -0.474052 0.000005 139 Cu 1 5.381355 5.381358 0.237287 -0.000003 140 Cu 1 5.381534 5.381543 0.236923 -0.000009 141 Cu 1 5.381501 5.381493 0.237006 0.000007 142 Cu 1 5.381534 5.381528 0.236938 0.000006 143 O 2 3.237064 3.237064 -0.474127 0.000000 144 O 2 3.237031 3.237032 -0.474063 -0.000002 145 Cu 1 5.381401 5.381415 0.237185 -0.000014 146 Cu 1 5.381443 5.381439 0.237118 0.000004 147 Cu 1 5.381709 5.381704 0.236587 0.000005 148 Cu 1 5.381473 5.381472 0.237056 0.000001 149 O 2 3.237029 3.237035 -0.474064 -0.000005 150 O 2 3.237016 3.237013 -0.474030 0.000003 151 Cu 1 5.381328 5.381331 0.237341 -0.000003 152 Cu 1 5.381611 5.381611 0.236778 0.000000 153 Cu 1 5.381497 5.381488 0.237015 0.000009 154 Cu 1 5.381458 5.381463 0.237079 -0.000005 155 O 2 3.237022 3.237028 -0.474050 -0.000006 156 O 2 3.237033 3.237032 -0.474065 0.000001 157 Cu 1 5.381375 5.381379 0.237246 -0.000004 158 Cu 1 5.381620 5.381622 0.236758 -0.000002 159 Cu 1 5.381584 5.381570 0.236846 0.000013 160 Cu 1 5.381342 5.381345 0.237313 -0.000002 161 O 2 3.237027 3.237030 -0.474057 -0.000003 162 O 2 3.237041 3.237044 -0.474085 -0.000003 163 Cu 1 5.381345 5.381356 0.237299 -0.000010 164 Cu 1 5.381512 5.381513 0.236975 -0.000001 165 Cu 1 5.381593 5.381578 0.236829 0.000016 166 Cu 1 5.381464 5.381467 0.237068 -0.000003 167 O 2 3.237040 3.237044 -0.474085 -0.000004 168 O 2 3.237032 3.237032 -0.474064 0.000001 169 Cu 1 5.381422 5.381427 0.237151 -0.000005 170 Cu 1 5.381515 5.381512 0.236972 0.000003 171 Cu 1 5.381578 5.381575 0.236848 0.000003 172 Cu 1 5.381466 5.381470 0.237063 -0.000004 173 O 2 3.237016 3.237020 -0.474036 -0.000004 174 O 2 3.237010 3.237008 -0.474018 0.000002 175 Cu 1 5.381522 5.381524 0.236954 -0.000002 176 Cu 1 5.381511 5.381509 0.236980 0.000001 177 Cu 1 5.381421 5.381416 0.237162 0.000005 178 Cu 1 5.381409 5.381410 0.237180 -0.000001 179 O 2 3.237013 3.237013 -0.474026 -0.000000 180 O 2 3.237001 3.237004 -0.474005 -0.000003 181 Cu 1 5.381509 5.381506 0.236985 0.000003 182 Cu 1 5.381515 5.381513 0.236972 0.000002 183 Cu 1 5.381347 5.381337 0.237315 0.000010 184 Cu 1 5.381467 5.381476 0.237057 -0.000009 185 O 2 3.237028 3.237026 -0.474054 0.000002 186 O 2 3.237032 3.237036 -0.474068 -0.000004 187 Cu 1 5.381529 5.381529 0.236942 -0.000001 188 Cu 1 5.381504 5.381501 0.236995 0.000003 189 Cu 1 5.381617 5.381612 0.236771 0.000005 190 Cu 1 5.381348 5.381355 0.237296 -0.000007 191 O 2 3.237012 3.237011 -0.474023 0.000002 192 O 2 3.237013 3.237013 -0.474027 0.000000 193 Cu 1 5.381402 5.381396 0.237201 0.000006 194 Cu 1 5.381563 5.381559 0.236878 0.000005 195 Cu 1 5.381516 5.381520 0.236963 -0.000004 196 Cu 1 5.381496 5.381501 0.237003 -0.000005 197 O 2 3.236996 3.236998 -0.473994 -0.000002 198 O 2 3.237010 3.237009 -0.474019 0.000001 199 Cu 1 5.381406 5.381403 0.237192 0.000003 200 Cu 1 5.381534 5.381535 0.236931 -0.000002 201 Cu 1 5.381484 5.381480 0.237036 0.000003 202 Cu 1 5.381472 5.381475 0.237053 -0.000003 203 O 2 3.237002 3.237004 -0.474006 -0.000002 204 O 2 3.237034 3.237033 -0.474067 0.000000 205 Cu 1 5.381440 5.381436 0.237124 0.000004 206 Cu 1 5.381461 5.381468 0.237070 -0.000007 207 Cu 1 5.381496 5.381488 0.237016 0.000007 208 Cu 1 5.381495 5.381499 0.237005 -0.000004 209 O 2 3.237047 3.237047 -0.474094 -0.000000 210 O 2 3.237008 3.237008 -0.474016 -0.000000 211 Cu 1 5.381505 5.381498 0.236997 0.000006 212 Cu 1 5.381489 5.381489 0.237021 -0.000000 213 Cu 1 5.381620 5.381622 0.236758 -0.000001 214 Cu 1 5.381365 5.381369 0.237266 -0.000004 215 O 2 3.237021 3.237021 -0.474042 0.000001 216 O 2 3.237033 3.237032 -0.474065 0.000001 217 Cu 1 5.381457 5.381463 0.237080 -0.000006 218 Cu 1 5.381521 5.381522 0.236957 -0.000001 219 Cu 1 5.381486 5.381484 0.237030 0.000003 220 Cu 1 5.381468 5.381462 0.237070 0.000007 221 O 2 3.237028 3.237028 -0.474056 0.000001 222 O 2 3.237027 3.237027 -0.474054 -0.000000 223 Cu 1 5.381463 5.381467 0.237070 -0.000004 224 Cu 1 5.381548 5.381551 0.236901 -0.000003 225 Cu 1 5.381462 5.381453 0.237085 0.000010 226 Cu 1 5.381484 5.381480 0.237036 0.000003 227 O 2 3.237024 3.237026 -0.474049 -0.000002 228 O 2 3.237035 3.237035 -0.474071 -0.000000 229 Cu 1 5.381420 5.381424 0.237156 -0.000003 230 Cu 1 5.381396 5.381403 0.237202 -0.000007 231 Cu 1 5.381676 5.381658 0.236666 0.000018 232 Cu 1 5.381460 5.381461 0.237079 -0.000001 233 O 2 3.237019 3.237021 -0.474041 -0.000002 234 O 2 3.237024 3.237031 -0.474055 -0.000006 235 Cu 1 5.381527 5.381532 0.236941 -0.000005 236 Cu 1 5.381464 5.381473 0.237063 -0.000009 237 Cu 1 5.381499 5.381486 0.237015 0.000014 238 Cu 1 5.381465 5.381462 0.237073 0.000003 239 O 2 3.237023 3.237025 -0.474048 -0.000001 240 O 2 3.237039 3.237042 -0.474080 -0.000003 241 Cu 1 5.381364 5.381373 0.237263 -0.000010 242 Cu 1 5.381507 5.381506 0.236986 0.000001 243 Cu 1 5.381545 5.381536 0.236920 0.000009 244 Cu 1 5.381552 5.381550 0.236898 0.000003 245 O 2 3.237021 3.237023 -0.474044 -0.000002 246 O 2 3.237035 3.237038 -0.474073 -0.000003 247 Cu 1 5.381383 5.381389 0.237228 -0.000006 248 Cu 1 5.381614 5.381613 0.236773 0.000002 249 Cu 1 5.381494 5.381482 0.237024 0.000011 250 Cu 1 5.381433 5.381434 0.237133 -0.000001 251 O 2 3.237019 3.237021 -0.474040 -0.000001 252 O 2 3.237053 3.237056 -0.474109 -0.000004 253 Cu 1 5.381425 5.381431 0.237144 -0.000007 254 Cu 1 5.381541 5.381543 0.236916 -0.000001 255 Cu 1 5.381607 5.381590 0.236803 0.000017 256 Cu 1 5.381390 5.381397 0.237213 -0.000006 257 O 2 3.237053 3.237053 -0.474106 0.000000 258 O 2 3.237054 3.237056 -0.474110 -0.000002 259 Cu 1 5.381407 5.381417 0.237176 -0.000010 260 Cu 1 5.381432 5.381434 0.237134 -0.000001 261 Cu 1 5.381690 5.381672 0.236638 0.000018 262 Cu 1 5.381462 5.381466 0.237072 -0.000004 263 O 2 3.237005 3.237006 -0.474010 -0.000001 264 O 2 3.237023 3.237029 -0.474052 -0.000006 265 Cu 1 5.381424 5.381429 0.237147 -0.000005 266 Cu 1 5.381592 5.381587 0.236821 0.000005 267 Cu 1 5.381504 5.381500 0.236995 0.000004 268 Cu 1 5.381483 5.381489 0.237027 -0.000006 269 O 2 3.237012 3.237013 -0.474025 -0.000001 270 O 2 3.237000 3.236998 -0.473998 0.000003 271 Cu 1 5.381404 5.381406 0.237190 -0.000002 272 Cu 1 5.381541 5.381536 0.236923 0.000005 273 Cu 1 5.381388 5.381381 0.237231 0.000006 274 Cu 1 5.381482 5.381486 0.237032 -0.000004 275 O 2 3.237040 3.237040 -0.474080 -0.000000 276 O 2 3.237020 3.237019 -0.474039 0.000001 277 Cu 1 5.381596 5.381599 0.236805 -0.000003 278 Cu 1 5.381704 5.381707 0.236589 -0.000003 279 Cu 1 5.381400 5.381389 0.237212 0.000011 280 Cu 1 5.381360 5.381369 0.237271 -0.000009 281 O 2 3.237055 3.237056 -0.474111 -0.000001 282 O 2 3.237003 3.236999 -0.474002 0.000003 283 Cu 1 5.381564 5.381567 0.236870 -0.000003 284 Cu 1 5.381504 5.381499 0.236997 0.000005 285 Cu 1 5.381510 5.381501 0.236988 0.000009 286 Cu 1 5.381378 5.381388 0.237234 -0.000011 287 O 2 3.237002 3.237003 -0.474004 -0.000001 288 O 2 3.237001 3.237002 -0.474003 -0.000000 289 Cu 1 5.381411 5.381405 0.237184 0.000007 290 Cu 1 5.381533 5.381525 0.236943 0.000008 291 Cu 1 5.381405 5.381432 0.237164 -0.000027 292 Cu 1 5.381492 5.381481 0.237027 0.000011 293 O 2 3.237035 3.237036 -0.474071 -0.000002 294 O 2 3.237021 3.237023 -0.474044 -0.000002 295 Cu 1 5.381482 5.381478 0.237041 0.000004 296 Cu 1 5.381459 5.381465 0.237076 -0.000006 297 Cu 1 5.381410 5.381416 0.237175 -0.000006 298 Cu 1 5.381534 5.381523 0.236944 0.000011 299 O 2 3.237017 3.237023 -0.474039 -0.000006 300 O 2 3.237014 3.237016 -0.474029 -0.000002 301 Cu 1 5.381631 5.381623 0.236746 0.000009 302 Cu 1 5.381391 5.381406 0.237203 -0.000015 303 Cu 1 5.381411 5.381413 0.237176 -0.000003 304 Cu 1 5.381432 5.381426 0.237142 0.000006 305 O 2 3.237044 3.237046 -0.474090 -0.000002 306 O 2 3.237013 3.237010 -0.474022 0.000003 307 Cu 1 5.381649 5.381636 0.236715 0.000013 308 Cu 1 5.381432 5.381435 0.237134 -0.000003 309 Cu 1 5.381384 5.381403 0.237213 -0.000019 310 Cu 1 5.381503 5.381493 0.237004 0.000011 311 O 2 3.237049 3.237056 -0.474106 -0.000007 312 O 2 3.237031 3.237031 -0.474062 0.000000 313 Cu 1 5.381400 5.381407 0.237193 -0.000006 314 Cu 1 5.381530 5.381534 0.236936 -0.000004 315 Cu 1 5.381460 5.381473 0.237067 -0.000013 316 Cu 1 5.381492 5.381466 0.237042 0.000026 317 O 2 3.237028 3.237030 -0.474058 -0.000002 318 O 2 3.237036 3.237039 -0.474076 -0.000003 319 Cu 1 5.381491 5.381492 0.237017 -0.000001 320 Cu 1 5.381540 5.381546 0.236914 -0.000006 321 Cu 1 5.381519 5.381517 0.236964 0.000001 322 Cu 1 5.381403 5.381395 0.237202 0.000008 323 O 2 3.237034 3.237037 -0.474072 -0.000003 324 O 2 3.237037 3.237034 -0.474070 0.000003 325 Cu 1 5.381452 5.381450 0.237097 0.000002 326 Cu 1 5.381426 5.381443 0.237130 -0.000017 327 Cu 1 5.381687 5.381673 0.236641 0.000014 328 Cu 1 5.381422 5.381418 0.237160 0.000004 329 O 2 3.237007 3.237006 -0.474013 0.000000 330 O 2 3.237019 3.237024 -0.474043 -0.000005 331 Cu 1 5.381452 5.381458 0.237090 -0.000006 332 Cu 1 5.381518 5.381530 0.236952 -0.000012 333 Cu 1 5.381573 5.381577 0.236851 -0.000004 334 Cu 1 5.381361 5.381345 0.237294 0.000016 335 O 2 3.237011 3.237007 -0.474018 0.000004 336 O 2 3.237046 3.237046 -0.474092 -0.000001 337 Cu 1 5.381414 5.381431 0.237155 -0.000017 338 Cu 1 5.381475 5.381472 0.237053 0.000003 339 Cu 1 5.381451 5.381448 0.237101 0.000003 340 Cu 1 5.381466 5.381455 0.237079 0.000011 341 O 2 3.237037 3.237034 -0.474070 0.000003 342 O 2 3.237012 3.237013 -0.474025 -0.000000 343 Cu 1 5.381438 5.381447 0.237115 -0.000009 344 Cu 1 5.381539 5.381540 0.236922 -0.000001 345 Cu 1 5.381475 5.381467 0.237058 0.000008 346 Cu 1 5.381617 5.381614 0.236770 0.000003 347 O 2 3.237036 3.237035 -0.474071 0.000001 348 O 2 3.237025 3.237024 -0.474049 0.000000 349 Cu 1 5.381581 5.381585 0.236834 -0.000004 350 Cu 1 5.381402 5.381407 0.237191 -0.000005 351 Cu 1 5.381639 5.381621 0.236740 0.000018 352 Cu 1 5.381395 5.381400 0.237205 -0.000005 353 O 2 3.237023 3.237023 -0.474047 -0.000000 354 O 2 3.237033 3.237035 -0.474068 -0.000003 355 Cu 1 5.381414 5.381424 0.237162 -0.000010 356 Cu 1 5.381358 5.381364 0.237278 -0.000005 357 Cu 1 5.381595 5.381580 0.236826 0.000015 358 Cu 1 5.381507 5.381505 0.236988 0.000003 359 O 2 3.237009 3.237003 -0.474011 0.000006 360 O 2 3.237034 3.237036 -0.474070 -0.000003 361 Cu 1 5.381537 5.381545 0.236918 -0.000008 362 Cu 1 5.381459 5.381450 0.237090 0.000009 363 Cu 1 5.381321 5.381325 0.237354 -0.000004 364 Cu 1 5.381708 5.381701 0.236591 0.000006 365 O 2 3.237038 3.237036 -0.474074 0.000002 366 O 2 3.237039 3.237041 -0.474080 -0.000003 367 Cu 1 5.381558 5.381562 0.236880 -0.000003 368 Cu 1 5.381515 5.381514 0.236972 0.000001 369 Cu 1 5.381324 5.381322 0.237354 0.000001 370 Cu 1 5.381596 5.381592 0.236812 0.000004 371 O 2 3.237016 3.237016 -0.474032 0.000000 372 O 2 3.237031 3.237033 -0.474065 -0.000002 373 Cu 1 5.381740 5.381736 0.236524 0.000004 374 Cu 1 5.381455 5.381457 0.237087 -0.000002 375 Cu 1 5.381346 5.381342 0.237313 0.000004 376 Cu 1 5.381403 5.381408 0.237189 -0.000005 377 O 2 3.237017 3.237020 -0.474037 -0.000003 378 O 2 3.237030 3.237028 -0.474058 0.000002 379 Cu 1 5.381624 5.381623 0.236754 0.000001 380 Cu 1 5.381344 5.381337 0.237319 0.000006 381 Cu 1 5.381447 5.381444 0.237109 0.000003 382 Cu 1 5.381558 5.381564 0.236878 -0.000006 383 O 2 3.237012 3.237013 -0.474025 -0.000001 384 O 2 3.237051 3.237052 -0.474103 -0.000001 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 -0.000 -0.378 2 Cu 1 11.000 5.689 5.689 -0.000 -0.378 3 Cu 1 11.000 5.689 5.689 0.000 -0.378 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.622 2.622 0.000 0.756 6 O 2 6.000 2.622 2.622 -0.000 0.755 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.689 5.689 0.000 -0.378 9 Cu 1 11.000 5.689 5.689 0.000 -0.378 10 Cu 1 11.000 5.689 5.689 -0.000 -0.378 11 O 2 6.000 2.622 2.622 0.000 0.756 12 O 2 6.000 2.622 2.622 0.000 0.756 13 Cu 1 11.000 5.689 5.689 -0.000 -0.378 14 Cu 1 11.000 5.689 5.689 0.000 -0.378 15 Cu 1 11.000 5.689 5.689 0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.622 2.622 -0.000 0.756 18 O 2 6.000 2.622 2.622 0.000 0.756 19 Cu 1 11.000 5.689 5.689 -0.000 -0.378 20 Cu 1 11.000 5.689 5.689 -0.000 -0.378 21 Cu 1 11.000 5.689 5.689 0.000 -0.378 22 Cu 1 11.000 5.689 5.689 -0.000 -0.378 23 O 2 6.000 2.622 2.622 -0.000 0.756 24 O 2 6.000 2.622 2.622 -0.000 0.756 25 Cu 1 11.000 5.689 5.689 -0.000 -0.378 26 Cu 1 11.000 5.689 5.689 0.000 -0.378 27 Cu 1 11.000 5.689 5.689 0.000 -0.378 28 Cu 1 11.000 5.689 5.689 -0.000 -0.378 29 O 2 6.000 2.622 2.622 0.000 0.756 30 O 2 6.000 2.622 2.622 -0.000 0.756 31 Cu 1 11.000 5.689 5.689 -0.000 -0.378 32 Cu 1 11.000 5.689 5.689 0.000 -0.378 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.689 5.689 -0.000 -0.378 35 O 2 6.000 2.622 2.622 -0.000 0.756 36 O 2 6.000 2.622 2.622 0.000 0.756 37 Cu 1 11.000 5.689 5.689 -0.000 -0.378 38 Cu 1 11.000 5.689 5.689 0.000 -0.378 39 Cu 1 11.000 5.689 5.689 -0.000 -0.378 40 Cu 1 11.000 5.689 5.689 -0.000 -0.378 41 O 2 6.000 2.622 2.622 -0.000 0.756 42 O 2 6.000 2.622 2.622 0.000 0.756 43 Cu 1 11.000 5.689 5.689 0.000 -0.378 44 Cu 1 11.000 5.689 5.689 0.000 -0.378 45 Cu 1 11.000 5.689 5.689 0.000 -0.378 46 Cu 1 11.000 5.689 5.689 -0.000 -0.378 47 O 2 6.000 2.622 2.622 -0.000 0.755 48 O 2 6.000 2.622 2.622 0.000 0.756 49 Cu 1 11.000 5.689 5.689 0.000 -0.378 50 Cu 1 11.000 5.689 5.689 0.000 -0.378 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.378 53 O 2 6.000 2.622 2.622 0.000 0.756 54 O 2 6.000 2.622 2.622 0.000 0.756 55 Cu 1 11.000 5.689 5.689 0.000 -0.378 56 Cu 1 11.000 5.689 5.689 0.000 -0.378 57 Cu 1 11.000 5.689 5.689 -0.000 -0.378 58 Cu 1 11.000 5.689 5.689 0.000 -0.378 59 O 2 6.000 2.622 2.622 -0.000 0.756 60 O 2 6.000 2.622 2.622 0.000 0.756 61 Cu 1 11.000 5.689 5.689 0.000 -0.378 62 Cu 1 11.000 5.689 5.689 0.000 -0.378 63 Cu 1 11.000 5.689 5.689 -0.000 -0.378 64 Cu 1 11.000 5.689 5.689 0.000 -0.378 65 O 2 6.000 2.622 2.622 0.000 0.756 66 O 2 6.000 2.622 2.622 -0.000 0.756 67 Cu 1 11.000 5.689 5.689 0.000 -0.378 68 Cu 1 11.000 5.689 5.689 0.000 -0.378 69 Cu 1 11.000 5.689 5.689 -0.000 -0.378 70 Cu 1 11.000 5.689 5.689 -0.000 -0.378 71 O 2 6.000 2.622 2.622 -0.000 0.756 72 O 2 6.000 2.622 2.622 -0.000 0.756 73 Cu 1 11.000 5.689 5.689 0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.622 2.622 -0.000 0.756 78 O 2 6.000 2.622 2.622 -0.000 0.756 79 Cu 1 11.000 5.689 5.689 0.000 -0.378 80 Cu 1 11.000 5.689 5.689 0.000 -0.378 81 Cu 1 11.000 5.689 5.689 0.000 -0.378 82 Cu 1 11.000 5.689 5.689 -0.000 -0.378 83 O 2 6.000 2.622 2.622 0.000 0.756 84 O 2 6.000 2.622 2.622 -0.000 0.756 85 Cu 1 11.000 5.689 5.689 -0.000 -0.378 86 Cu 1 11.000 5.689 5.689 0.000 -0.378 87 Cu 1 11.000 5.689 5.689 -0.000 -0.378 88 Cu 1 11.000 5.689 5.689 0.000 -0.378 89 O 2 6.000 2.622 2.622 -0.000 0.756 90 O 2 6.000 2.622 2.622 0.000 0.756 91 Cu 1 11.000 5.689 5.689 -0.000 -0.378 92 Cu 1 11.000 5.689 5.689 -0.000 -0.378 93 Cu 1 11.000 5.689 5.689 0.000 -0.378 94 Cu 1 11.000 5.689 5.689 0.000 -0.378 95 O 2 6.000 2.622 2.622 -0.000 0.756 96 O 2 6.000 2.622 2.622 0.000 0.756 97 Cu 1 11.000 5.689 5.689 -0.000 -0.378 98 Cu 1 11.000 5.689 5.689 -0.000 -0.378 99 Cu 1 11.000 5.689 5.689 0.000 -0.378 100 Cu 1 11.000 5.689 5.689 0.000 -0.378 101 O 2 6.000 2.622 2.622 0.000 0.756 102 O 2 6.000 2.622 2.622 -0.000 0.756 103 Cu 1 11.000 5.689 5.689 -0.000 -0.378 104 Cu 1 11.000 5.689 5.689 0.000 -0.378 105 Cu 1 11.000 5.689 5.689 0.000 -0.378 106 Cu 1 11.000 5.689 5.689 0.000 -0.378 107 O 2 6.000 2.622 2.622 0.000 0.756 108 O 2 6.000 2.622 2.622 0.000 0.756 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.689 5.689 0.000 -0.378 111 Cu 1 11.000 5.689 5.689 -0.000 -0.378 112 Cu 1 11.000 5.689 5.689 0.000 -0.378 113 O 2 6.000 2.622 2.622 -0.000 0.756 114 O 2 6.000 2.622 2.622 -0.000 0.756 115 Cu 1 11.000 5.689 5.689 -0.000 -0.378 116 Cu 1 11.000 5.689 5.689 0.000 -0.378 117 Cu 1 11.000 5.689 5.689 0.000 -0.378 118 Cu 1 11.000 5.689 5.689 0.000 -0.378 119 O 2 6.000 2.622 2.622 -0.000 0.756 120 O 2 6.000 2.622 2.622 -0.000 0.756 121 Cu 1 11.000 5.689 5.689 0.000 -0.378 122 Cu 1 11.000 5.689 5.689 -0.000 -0.378 123 Cu 1 11.000 5.689 5.689 -0.000 -0.378 124 Cu 1 11.000 5.689 5.689 -0.000 -0.378 125 O 2 6.000 2.622 2.622 0.000 0.756 126 O 2 6.000 2.622 2.622 -0.000 0.756 127 Cu 1 11.000 5.689 5.689 0.000 -0.378 128 Cu 1 11.000 5.689 5.689 0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.378 130 Cu 1 11.000 5.689 5.689 -0.000 -0.378 131 O 2 6.000 2.622 2.622 0.000 0.756 132 O 2 6.000 2.622 2.622 -0.000 0.756 133 Cu 1 11.000 5.689 5.689 0.000 -0.378 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.689 5.689 -0.000 -0.378 136 Cu 1 11.000 5.689 5.689 0.000 -0.378 137 O 2 6.000 2.622 2.622 -0.000 0.756 138 O 2 6.000 2.622 2.622 0.000 0.756 139 Cu 1 11.000 5.689 5.689 0.000 -0.378 140 Cu 1 11.000 5.689 5.689 0.000 -0.378 141 Cu 1 11.000 5.689 5.689 -0.000 -0.378 142 Cu 1 11.000 5.689 5.689 -0.000 -0.378 143 O 2 6.000 2.622 2.622 0.000 0.756 144 O 2 6.000 2.622 2.622 -0.000 0.756 145 Cu 1 11.000 5.689 5.689 0.000 -0.378 146 Cu 1 11.000 5.689 5.689 -0.000 -0.378 147 Cu 1 11.000 5.689 5.689 -0.000 -0.378 148 Cu 1 11.000 5.689 5.689 0.000 -0.378 149 O 2 6.000 2.622 2.622 -0.000 0.756 150 O 2 6.000 2.622 2.622 0.000 0.756 151 Cu 1 11.000 5.689 5.689 0.000 -0.378 152 Cu 1 11.000 5.689 5.689 -0.000 -0.378 153 Cu 1 11.000 5.689 5.689 -0.000 -0.378 154 Cu 1 11.000 5.689 5.689 0.000 -0.378 155 O 2 6.000 2.622 2.622 -0.000 0.756 156 O 2 6.000 2.622 2.622 0.000 0.756 157 Cu 1 11.000 5.689 5.689 0.000 -0.378 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.689 5.689 -0.000 -0.378 160 Cu 1 11.000 5.689 5.689 0.000 -0.378 161 O 2 6.000 2.622 2.622 -0.000 0.756 162 O 2 6.000 2.622 2.622 -0.000 0.756 163 Cu 1 11.000 5.689 5.689 0.000 -0.378 164 Cu 1 11.000 5.689 5.689 0.000 -0.378 165 Cu 1 11.000 5.689 5.689 -0.000 -0.378 166 Cu 1 11.000 5.689 5.689 0.000 -0.378 167 O 2 6.000 2.622 2.622 -0.000 0.756 168 O 2 6.000 2.622 2.622 0.000 0.756 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.689 5.689 -0.000 -0.378 172 Cu 1 11.000 5.689 5.689 0.000 -0.378 173 O 2 6.000 2.622 2.622 -0.000 0.756 174 O 2 6.000 2.622 2.622 0.000 0.756 175 Cu 1 11.000 5.689 5.689 0.000 -0.378 176 Cu 1 11.000 5.689 5.689 -0.000 -0.378 177 Cu 1 11.000 5.689 5.689 -0.000 -0.378 178 Cu 1 11.000 5.689 5.689 -0.000 -0.378 179 O 2 6.000 2.622 2.622 0.000 0.756 180 O 2 6.000 2.622 2.622 -0.000 0.756 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 -0.000 -0.378 183 Cu 1 11.000 5.689 5.689 -0.000 -0.378 184 Cu 1 11.000 5.689 5.689 0.000 -0.378 185 O 2 6.000 2.622 2.622 0.000 0.756 186 O 2 6.000 2.622 2.622 -0.000 0.756 187 Cu 1 11.000 5.689 5.689 0.000 -0.378 188 Cu 1 11.000 5.689 5.689 -0.000 -0.378 189 Cu 1 11.000 5.689 5.689 -0.000 -0.378 190 Cu 1 11.000 5.689 5.689 0.000 -0.378 191 O 2 6.000 2.622 2.622 0.000 0.756 192 O 2 6.000 2.622 2.622 0.000 0.756 193 Cu 1 11.000 5.689 5.689 -0.000 -0.378 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 0.000 -0.378 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.622 2.622 -0.000 0.756 198 O 2 6.000 2.622 2.622 0.000 0.756 199 Cu 1 11.000 5.689 5.689 -0.000 -0.378 200 Cu 1 11.000 5.689 5.689 0.000 -0.378 201 Cu 1 11.000 5.689 5.689 -0.000 -0.378 202 Cu 1 11.000 5.689 5.689 0.000 -0.378 203 O 2 6.000 2.622 2.622 -0.000 0.756 204 O 2 6.000 2.622 2.622 0.000 0.756 205 Cu 1 11.000 5.689 5.689 -0.000 -0.378 206 Cu 1 11.000 5.689 5.689 0.000 -0.378 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.689 5.689 0.000 -0.378 209 O 2 6.000 2.622 2.622 0.000 0.756 210 O 2 6.000 2.622 2.622 0.000 0.756 211 Cu 1 11.000 5.689 5.689 -0.000 -0.378 212 Cu 1 11.000 5.689 5.689 0.000 -0.378 213 Cu 1 11.000 5.689 5.689 0.000 -0.378 214 Cu 1 11.000 5.689 5.689 0.000 -0.378 215 O 2 6.000 2.622 2.622 0.000 0.756 216 O 2 6.000 2.622 2.622 0.000 0.756 217 Cu 1 11.000 5.689 5.689 0.000 -0.378 218 Cu 1 11.000 5.689 5.689 0.000 -0.378 219 Cu 1 11.000 5.689 5.689 -0.000 -0.378 220 Cu 1 11.000 5.689 5.689 -0.000 -0.378 221 O 2 6.000 2.622 2.622 0.000 0.756 222 O 2 6.000 2.622 2.622 0.000 0.756 223 Cu 1 11.000 5.689 5.689 0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.378 225 Cu 1 11.000 5.689 5.689 -0.000 -0.378 226 Cu 1 11.000 5.689 5.689 -0.000 -0.378 227 O 2 6.000 2.622 2.622 -0.000 0.756 228 O 2 6.000 2.622 2.622 0.000 0.756 229 Cu 1 11.000 5.689 5.689 0.000 -0.378 230 Cu 1 11.000 5.689 5.689 0.000 -0.378 231 Cu 1 11.000 5.689 5.689 -0.000 -0.378 232 Cu 1 11.000 5.689 5.689 0.000 -0.378 233 O 2 6.000 2.622 2.622 -0.000 0.756 234 O 2 6.000 2.622 2.622 -0.000 0.756 235 Cu 1 11.000 5.689 5.689 0.000 -0.378 236 Cu 1 11.000 5.689 5.689 0.000 -0.378 237 Cu 1 11.000 5.689 5.689 -0.000 -0.378 238 Cu 1 11.000 5.689 5.689 -0.000 -0.378 239 O 2 6.000 2.622 2.622 -0.000 0.756 240 O 2 6.000 2.622 2.622 -0.000 0.756 241 Cu 1 11.000 5.689 5.689 0.000 -0.378 242 Cu 1 11.000 5.689 5.689 -0.000 -0.378 243 Cu 1 11.000 5.689 5.689 -0.000 -0.378 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.622 2.622 -0.000 0.756 246 O 2 6.000 2.622 2.622 -0.000 0.756 247 Cu 1 11.000 5.689 5.689 0.000 -0.378 248 Cu 1 11.000 5.689 5.689 -0.000 -0.378 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 0.000 -0.378 251 O 2 6.000 2.622 2.622 -0.000 0.756 252 O 2 6.000 2.622 2.622 -0.000 0.756 253 Cu 1 11.000 5.689 5.689 0.000 -0.378 254 Cu 1 11.000 5.689 5.689 0.000 -0.378 255 Cu 1 11.000 5.689 5.689 -0.000 -0.378 256 Cu 1 11.000 5.689 5.689 0.000 -0.378 257 O 2 6.000 2.622 2.622 0.000 0.756 258 O 2 6.000 2.622 2.622 -0.000 0.756 259 Cu 1 11.000 5.689 5.689 0.000 -0.378 260 Cu 1 11.000 5.689 5.689 0.000 -0.378 261 Cu 1 11.000 5.689 5.689 -0.000 -0.378 262 Cu 1 11.000 5.689 5.689 0.000 -0.378 263 O 2 6.000 2.622 2.622 -0.000 0.756 264 O 2 6.000 2.622 2.622 -0.000 0.756 265 Cu 1 11.000 5.689 5.689 0.000 -0.378 266 Cu 1 11.000 5.689 5.689 -0.000 -0.378 267 Cu 1 11.000 5.689 5.689 -0.000 -0.378 268 Cu 1 11.000 5.689 5.689 0.000 -0.378 269 O 2 6.000 2.622 2.622 -0.000 0.756 270 O 2 6.000 2.622 2.622 0.000 0.756 271 Cu 1 11.000 5.689 5.689 0.000 -0.378 272 Cu 1 11.000 5.689 5.689 -0.000 -0.378 273 Cu 1 11.000 5.689 5.689 -0.000 -0.378 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.622 2.622 0.000 0.756 276 O 2 6.000 2.622 2.622 0.000 0.756 277 Cu 1 11.000 5.689 5.689 0.000 -0.378 278 Cu 1 11.000 5.689 5.689 0.000 -0.378 279 Cu 1 11.000 5.689 5.689 -0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.378 281 O 2 6.000 2.622 2.622 -0.000 0.756 282 O 2 6.000 2.622 2.622 0.000 0.756 283 Cu 1 11.000 5.689 5.689 0.000 -0.378 284 Cu 1 11.000 5.689 5.689 -0.000 -0.378 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.689 5.689 0.000 -0.378 287 O 2 6.000 2.622 2.622 -0.000 0.756 288 O 2 6.000 2.622 2.622 -0.000 0.756 289 Cu 1 11.000 5.689 5.689 -0.000 -0.378 290 Cu 1 11.000 5.689 5.689 -0.000 -0.378 291 Cu 1 11.000 5.689 5.689 0.000 -0.378 292 Cu 1 11.000 5.689 5.689 -0.000 -0.378 293 O 2 6.000 2.622 2.622 -0.000 0.756 294 O 2 6.000 2.622 2.622 -0.000 0.756 295 Cu 1 11.000 5.689 5.689 -0.000 -0.378 296 Cu 1 11.000 5.689 5.689 0.000 -0.378 297 Cu 1 11.000 5.689 5.689 0.000 -0.378 298 Cu 1 11.000 5.689 5.689 -0.000 -0.378 299 O 2 6.000 2.622 2.622 -0.000 0.756 300 O 2 6.000 2.622 2.622 -0.000 0.756 301 Cu 1 11.000 5.689 5.689 -0.000 -0.378 302 Cu 1 11.000 5.689 5.689 0.000 -0.378 303 Cu 1 11.000 5.689 5.689 0.000 -0.378 304 Cu 1 11.000 5.689 5.689 -0.000 -0.378 305 O 2 6.000 2.622 2.622 -0.000 0.756 306 O 2 6.000 2.622 2.622 0.000 0.756 307 Cu 1 11.000 5.689 5.689 -0.000 -0.378 308 Cu 1 11.000 5.689 5.689 -0.000 -0.378 309 Cu 1 11.000 5.689 5.689 0.000 -0.378 310 Cu 1 11.000 5.689 5.689 -0.000 -0.378 311 O 2 6.000 2.622 2.622 -0.000 0.756 312 O 2 6.000 2.622 2.622 0.000 0.756 313 Cu 1 11.000 5.689 5.689 0.000 -0.378 314 Cu 1 11.000 5.689 5.689 0.000 -0.378 315 Cu 1 11.000 5.689 5.689 0.000 -0.378 316 Cu 1 11.000 5.689 5.689 -0.000 -0.378 317 O 2 6.000 2.622 2.622 -0.000 0.756 318 O 2 6.000 2.622 2.622 -0.000 0.756 319 Cu 1 11.000 5.689 5.689 0.000 -0.378 320 Cu 1 11.000 5.689 5.689 0.000 -0.378 321 Cu 1 11.000 5.689 5.689 0.000 -0.378 322 Cu 1 11.000 5.689 5.689 -0.000 -0.378 323 O 2 6.000 2.622 2.622 -0.000 0.756 324 O 2 6.000 2.622 2.622 0.000 0.756 325 Cu 1 11.000 5.689 5.689 -0.000 -0.378 326 Cu 1 11.000 5.689 5.689 0.000 -0.378 327 Cu 1 11.000 5.689 5.689 -0.000 -0.378 328 Cu 1 11.000 5.689 5.689 -0.000 -0.378 329 O 2 6.000 2.622 2.622 0.000 0.756 330 O 2 6.000 2.622 2.622 -0.000 0.756 331 Cu 1 11.000 5.689 5.689 0.000 -0.378 332 Cu 1 11.000 5.689 5.689 0.000 -0.378 333 Cu 1 11.000 5.689 5.689 0.000 -0.378 334 Cu 1 11.000 5.689 5.689 -0.000 -0.378 335 O 2 6.000 2.622 2.622 0.000 0.756 336 O 2 6.000 2.622 2.622 0.000 0.756 337 Cu 1 11.000 5.689 5.689 0.000 -0.378 338 Cu 1 11.000 5.689 5.689 -0.000 -0.378 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.689 5.689 -0.000 -0.378 341 O 2 6.000 2.622 2.622 0.000 0.756 342 O 2 6.000 2.622 2.622 0.000 0.756 343 Cu 1 11.000 5.689 5.689 0.000 -0.378 344 Cu 1 11.000 5.689 5.689 -0.000 -0.378 345 Cu 1 11.000 5.689 5.689 -0.000 -0.378 346 Cu 1 11.000 5.689 5.689 -0.000 -0.378 347 O 2 6.000 2.622 2.622 0.000 0.756 348 O 2 6.000 2.622 2.622 0.000 0.756 349 Cu 1 11.000 5.689 5.689 0.000 -0.378 350 Cu 1 11.000 5.689 5.689 0.000 -0.378 351 Cu 1 11.000 5.689 5.689 -0.000 -0.378 352 Cu 1 11.000 5.689 5.689 0.000 -0.378 353 O 2 6.000 2.622 2.622 0.000 0.756 354 O 2 6.000 2.622 2.622 -0.000 0.756 355 Cu 1 11.000 5.689 5.689 0.000 -0.378 356 Cu 1 11.000 5.689 5.689 0.000 -0.378 357 Cu 1 11.000 5.689 5.689 -0.000 -0.378 358 Cu 1 11.000 5.689 5.689 -0.000 -0.378 359 O 2 6.000 2.622 2.622 0.000 0.756 360 O 2 6.000 2.622 2.622 -0.000 0.756 361 Cu 1 11.000 5.689 5.689 0.000 -0.378 362 Cu 1 11.000 5.689 5.689 -0.000 -0.378 363 Cu 1 11.000 5.689 5.689 0.000 -0.378 364 Cu 1 11.000 5.689 5.689 -0.000 -0.378 365 O 2 6.000 2.622 2.622 0.000 0.756 366 O 2 6.000 2.622 2.622 -0.000 0.756 367 Cu 1 11.000 5.689 5.689 0.000 -0.378 368 Cu 1 11.000 5.689 5.689 -0.000 -0.378 369 Cu 1 11.000 5.689 5.689 0.000 -0.378 370 Cu 1 11.000 5.689 5.689 -0.000 -0.378 371 O 2 6.000 2.622 2.622 0.000 0.756 372 O 2 6.000 2.622 2.622 -0.000 0.756 373 Cu 1 11.000 5.689 5.689 -0.000 -0.378 374 Cu 1 11.000 5.689 5.689 -0.000 -0.378 375 Cu 1 11.000 5.689 5.689 -0.000 -0.378 376 Cu 1 11.000 5.689 5.689 0.000 -0.378 377 O 2 6.000 2.622 2.622 -0.000 0.756 378 O 2 6.000 2.622 2.622 0.000 0.756 379 Cu 1 11.000 5.689 5.689 -0.000 -0.378 380 Cu 1 11.000 5.689 5.689 -0.000 -0.378 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.689 5.689 0.000 -0.378 383 O 2 6.000 2.622 2.622 -0.000 0.756 384 O 2 6.000 2.622 2.622 -0.000 0.756 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.611260958341518 -------- Informations at step = 5 ------------ Optimization Method = BFGS Total Energy = -14340.6112609583 Internal Pressure [bar] = -7.0222827873 Real energy change = -0.0031922729 Predicted change in energy = -0.0000014851 Scaling factor = 0.5653827623 Step size = 0.0005594473 Trust radius = 0.1889726133 Decrease in energy = NO Used time = 213.335 Convergence check : Max. step size = 0.0005594473 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0000645896 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0003761120 Conv. limit for gradients = 0.0004500000 Conv. in gradients = YES RMS gradient = 0.0000349431 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = -107.0222827873 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = NO --------------------------------------------------- -------------------------- OPTIMIZATION STEP: 6 -------------------------- CELL| Volume [angstrom^3]: 4803.228 CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873 CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873 CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 89.999 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1022592 cutoff [a.u.] 200.00 count for grid 2: 607232 cutoff [a.u.] 66.67 count for grid 3: 412288 cutoff [a.u.] 22.22 count for grid 4: 374144 cutoff [a.u.] 7.41 total gridlevel count : 2416256 PW_GRID| Information for grid number 25 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 200.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -108 107 Points: 216 PW_GRID| Bounds 2 -108 107 Points: 216 PW_GRID| Bounds 3 -108 107 Points: 216 PW_GRID| Volume element (a.u.^3) 0.3216E-02 Volume (a.u.^3) 32413.7921 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 104976.0 104976 104976 PW_GRID| G-Rays 486.0 486 486 PW_GRID| Real Space Points 104976.0 139968 93312 PW_GRID| Information for grid number 26 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 96 1 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 66.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -60 59 Points: 120 PW_GRID| Bounds 2 -60 59 Points: 120 PW_GRID| Bounds 3 -60 59 Points: 120 PW_GRID| Volume element (a.u.^3) 0.1876E-01 Volume (a.u.^3) 32413.7921 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 18000.0 18120 17880 PW_GRID| G-Rays 150.0 151 149 PW_GRID| Real Space Points 18000.0 28800 14400 PW_GRID| Information for grid number 27 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 22.2 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -36 35 Points: 72 PW_GRID| Bounds 2 -36 35 Points: 72 PW_GRID| Bounds 3 -36 35 Points: 72 PW_GRID| Volume element (a.u.^3) 0.8684E-01 Volume (a.u.^3) 32413.7921 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 3888.0 3960 3816 PW_GRID| G-Rays 54.0 55 53 PW_GRID| Real Space Points 3888.0 3888 3888 PW_GRID| Information for grid number 28 PW_GRID| Grid distributed over 96 processors PW_GRID| Real space group dimensions 8 12 PW_GRID| the grid is blocked: NO PW_GRID| Cutoff [a.u.] 7.4 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -20 19 Points: 40 PW_GRID| Bounds 2 -20 19 Points: 40 PW_GRID| Bounds 3 -20 19 Points: 40 PW_GRID| Volume element (a.u.^3) 0.5065 Volume (a.u.^3) 32413.7921 PW_GRID| Grid span FULLSPACE PW_GRID| Distribution Average Max Min PW_GRID| G-Vectors 666.7 720 600 PW_GRID| G-Rays 16.7 18 15 PW_GRID| Real Space Points 666.7 800 600 POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 25 RS_GRID| Bounds 1 -108 107 Points: 216 RS_GRID| Bounds 2 -108 107 Points: 216 RS_GRID| Bounds 3 -108 107 Points: 216 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 25 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 25 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 25 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 104.0 104 104 RS_GRID| Distribution Average Max Min RS_GRID| Planes 86.0 86 86 RS_GRID| Information for grid number 26 RS_GRID| Bounds 1 -60 59 Points: 120 RS_GRID| Bounds 2 -60 59 Points: 120 RS_GRID| Bounds 3 -60 59 Points: 120 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 1 RS_GRID| Border size 20 RS_GRID| Real space distribution over 4 groups RS_GRID| Real space distribution along direction 2 RS_GRID| Border size 20 RS_GRID| Real space distribution over 6 groups RS_GRID| Real space distribution along direction 3 RS_GRID| Border size 20 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 70.0 70 70 RS_GRID| Distribution Average Max Min RS_GRID| Planes 60.0 60 60 RS_GRID| Information for grid number 27 RS_GRID| Bounds 1 -36 35 Points: 72 RS_GRID| Bounds 2 -36 35 Points: 72 RS_GRID| Bounds 3 -36 35 Points: 72 RS_GRID| Real space fully replicated RS_GRID| Group size 1 RS_GRID| Information for grid number 28 RS_GRID| Bounds 1 -20 19 Points: 40 RS_GRID| Bounds 2 -20 19 Points: 40 RS_GRID| Bounds 3 -20 19 Points: 40 RS_GRID| Real space fully replicated RS_GRID| Group size 1 Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 61.0 0.00000676 -14340.5645298805 -1.43E+04 2 OT DIIS 0.15E+00 14.8 0.00000493 -14340.5853587677 -2.08E-02 3 OT DIIS 0.15E+00 17.1 0.00000285 -14340.6175051659 -3.21E-02 4 OT DIIS 0.15E+00 14.9 0.00000238 -14340.6189594283 -1.45E-03 5 OT DIIS 0.15E+00 15.9 0.00000171 -14340.6108480459 8.11E-03 6 OT DIIS 0.15E+00 14.2 0.00000146 -14340.6073110024 3.54E-03 7 OT DIIS 0.15E+00 17.2 0.00000117 -14340.6062272712 1.08E-03 8 OT DIIS 0.15E+00 14.5 0.00000105 -14340.6060392202 1.88E-04 9 OT DIIS 0.15E+00 16.9 0.00000092 -14340.6057738808 2.65E-04 *** SCF run converged in 9 steps *** Electronic density on regular grids: -3583.9995045770 0.0004954230 Core density on regular grids: 3583.9999684920 -0.0000315080 Total charge density on r-space grids: 0.0004639151 Total charge density g-space grids: 0.0004639151 Overlap energy of the core charge distribution: 0.00003283907055 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7155.39690139540289 Hartree energy: 2736.17540828798519 Exchange-correlation energy: -2446.63481144130037 Dispersion energy: -3.54542684208855 DFT+U energy: 20.46657136488050 Total energy: -14340.60577388083038 Integrated absolute spin density : 0.0040134471 Ideal and single determinant S**2 : 0.000000 0.000004 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.381484 5.381478 0.237037 0.000006 2 Cu 1 5.381414 5.381419 0.237167 -0.000005 3 Cu 1 5.381363 5.381374 0.237263 -0.000011 4 Cu 1 5.381647 5.381636 0.236717 0.000011 5 O 2 3.237025 3.237026 -0.474050 -0.000001 6 O 2 3.237028 3.237031 -0.474059 -0.000003 7 Cu 1 5.381640 5.381631 0.236729 0.000009 8 Cu 1 5.381297 5.381310 0.237393 -0.000013 9 Cu 1 5.381399 5.381403 0.237199 -0.000004 10 Cu 1 5.381578 5.381569 0.236853 0.000010 11 O 2 3.237029 3.237029 -0.474058 -0.000000 12 O 2 3.237025 3.237025 -0.474050 -0.000001 13 Cu 1 5.381747 5.381733 0.236520 0.000014 14 Cu 1 5.381298 5.381317 0.237385 -0.000019 15 Cu 1 5.381329 5.381332 0.237339 -0.000003 16 Cu 1 5.381557 5.381550 0.236893 0.000007 17 O 2 3.237022 3.237023 -0.474046 -0.000001 18 O 2 3.237020 3.237021 -0.474042 -0.000001 19 Cu 1 5.381558 5.381547 0.236895 0.000011 20 Cu 1 5.381454 5.381462 0.237084 -0.000009 21 Cu 1 5.381294 5.381305 0.237401 -0.000011 22 Cu 1 5.381654 5.381646 0.236701 0.000008 23 O 2 3.237030 3.237032 -0.474063 -0.000002 24 O 2 3.237029 3.237031 -0.474060 -0.000002 25 Cu 1 5.381313 5.381319 0.237367 -0.000006 26 Cu 1 5.381575 5.381582 0.236843 -0.000007 27 Cu 1 5.381491 5.381494 0.237014 -0.000003 28 Cu 1 5.381535 5.381520 0.236945 0.000016 29 O 2 3.237014 3.237016 -0.474029 -0.000002 30 O 2 3.237018 3.237017 -0.474035 0.000000 31 Cu 1 5.381439 5.381439 0.237122 -0.000001 32 Cu 1 5.381433 5.381445 0.237122 -0.000012 33 Cu 1 5.381666 5.381660 0.236675 0.000006 34 Cu 1 5.381425 5.381414 0.237161 0.000011 35 O 2 3.237019 3.237020 -0.474039 -0.000001 36 O 2 3.237012 3.237014 -0.474026 -0.000001 37 Cu 1 5.381400 5.381398 0.237202 0.000002 38 Cu 1 5.381387 5.381406 0.237206 -0.000019 39 Cu 1 5.381649 5.381637 0.236714 0.000011 40 Cu 1 5.381462 5.381456 0.237082 0.000006 41 O 2 3.237017 3.237017 -0.474034 -0.000000 42 O 2 3.237022 3.237022 -0.474045 0.000000 43 Cu 1 5.381260 5.381265 0.237474 -0.000005 44 Cu 1 5.381507 5.381521 0.236972 -0.000015 45 Cu 1 5.381504 5.381502 0.236994 0.000003 46 Cu 1 5.381626 5.381613 0.236761 0.000013 47 O 2 3.237010 3.237010 -0.474020 -0.000000 48 O 2 3.237023 3.237022 -0.474045 0.000001 49 Cu 1 5.381185 5.381203 0.237611 -0.000018 50 Cu 1 5.381514 5.381517 0.236969 -0.000003 51 Cu 1 5.381655 5.381646 0.236699 0.000009 52 Cu 1 5.381597 5.381585 0.236818 0.000012 53 O 2 3.237026 3.237027 -0.474053 -0.000002 54 O 2 3.237019 3.237019 -0.474038 0.000000 55 Cu 1 5.381356 5.381364 0.237279 -0.000008 56 Cu 1 5.381464 5.381469 0.237067 -0.000005 57 Cu 1 5.381715 5.381705 0.236580 0.000010 58 Cu 1 5.381410 5.381404 0.237186 0.000006 59 O 2 3.237022 3.237023 -0.474045 -0.000001 60 O 2 3.237021 3.237022 -0.474043 -0.000001 61 Cu 1 5.381395 5.381397 0.237208 -0.000002 62 Cu 1 5.381454 5.381464 0.237082 -0.000010 63 Cu 1 5.381769 5.381751 0.236480 0.000018 64 Cu 1 5.381359 5.381361 0.237280 -0.000002 65 O 2 3.237014 3.237014 -0.474028 -0.000000 66 O 2 3.237025 3.237026 -0.474051 -0.000001 67 Cu 1 5.381193 5.381204 0.237603 -0.000012 68 Cu 1 5.381493 5.381501 0.237006 -0.000008 69 Cu 1 5.381685 5.381669 0.236646 0.000016 70 Cu 1 5.381494 5.381491 0.237015 0.000003 71 O 2 3.237009 3.237009 -0.474019 0.000000 72 O 2 3.237013 3.237014 -0.474027 -0.000000 73 Cu 1 5.381433 5.381437 0.237130 -0.000004 74 Cu 1 5.381384 5.381384 0.237231 0.000000 75 Cu 1 5.381477 5.381477 0.237046 -0.000000 76 Cu 1 5.381665 5.381659 0.236676 0.000007 77 O 2 3.237029 3.237030 -0.474059 -0.000001 78 O 2 3.237032 3.237033 -0.474065 -0.000001 79 Cu 1 5.381597 5.381597 0.236805 -0.000000 80 Cu 1 5.381367 5.381371 0.237262 -0.000004 81 Cu 1 5.381454 5.381452 0.237094 0.000002 82 Cu 1 5.381501 5.381498 0.237001 0.000004 83 O 2 3.237031 3.237031 -0.474062 -0.000000 84 O 2 3.237022 3.237022 -0.474044 -0.000000 85 Cu 1 5.381749 5.381740 0.236511 0.000009 86 Cu 1 5.381381 5.381390 0.237229 -0.000009 87 Cu 1 5.381429 5.381424 0.237147 0.000005 88 Cu 1 5.381435 5.381438 0.237127 -0.000003 89 O 2 3.237027 3.237028 -0.474055 -0.000001 90 O 2 3.237027 3.237028 -0.474055 -0.000001 91 Cu 1 5.381523 5.381521 0.236956 0.000003 92 Cu 1 5.381374 5.381379 0.237247 -0.000005 93 Cu 1 5.381437 5.381435 0.237128 0.000002 94 Cu 1 5.381651 5.381649 0.236700 0.000003 95 O 2 3.237013 3.237014 -0.474028 -0.000001 96 O 2 3.237028 3.237030 -0.474058 -0.000001 97 Cu 1 5.381481 5.381477 0.237043 0.000004 98 Cu 1 5.381407 5.381409 0.237184 -0.000002 99 Cu 1 5.381509 5.381511 0.236980 -0.000001 100 Cu 1 5.381497 5.381496 0.237008 0.000001 101 O 2 3.237028 3.237028 -0.474056 -0.000000 102 O 2 3.237024 3.237025 -0.474049 -0.000001 103 Cu 1 5.381586 5.381582 0.236831 0.000004 104 Cu 1 5.381363 5.381371 0.237265 -0.000008 105 Cu 1 5.381520 5.381514 0.236966 0.000006 106 Cu 1 5.381502 5.381502 0.236997 -0.000000 107 O 2 3.237009 3.237010 -0.474019 -0.000001 108 O 2 3.237026 3.237026 -0.474052 -0.000000 109 Cu 1 5.381579 5.381572 0.236849 0.000007 110 Cu 1 5.381443 5.381452 0.237105 -0.000009 111 Cu 1 5.381476 5.381470 0.237054 0.000006 112 Cu 1 5.381542 5.381542 0.236916 -0.000001 113 O 2 3.237033 3.237034 -0.474067 -0.000000 114 O 2 3.237046 3.237047 -0.474093 -0.000001 115 Cu 1 5.381514 5.381507 0.236979 0.000008 116 Cu 1 5.381420 5.381427 0.237153 -0.000007 117 Cu 1 5.381527 5.381525 0.236949 0.000002 118 Cu 1 5.381529 5.381529 0.236942 -0.000000 119 O 2 3.237041 3.237042 -0.474082 -0.000001 120 O 2 3.237035 3.237036 -0.474071 -0.000001 121 Cu 1 5.381403 5.381409 0.237188 -0.000006 122 Cu 1 5.381513 5.381518 0.236969 -0.000005 123 Cu 1 5.381573 5.381567 0.236861 0.000006 124 Cu 1 5.381468 5.381461 0.237072 0.000007 125 O 2 3.237025 3.237028 -0.474053 -0.000002 126 O 2 3.237026 3.237026 -0.474052 -0.000001 127 Cu 1 5.381455 5.381458 0.237087 -0.000003 128 Cu 1 5.381467 5.381474 0.237059 -0.000007 129 Cu 1 5.381616 5.381605 0.236778 0.000011 130 Cu 1 5.381481 5.381478 0.237041 0.000003 131 O 2 3.237021 3.237021 -0.474041 -0.000000 132 O 2 3.237028 3.237029 -0.474056 -0.000001 133 Cu 1 5.381370 5.381372 0.237258 -0.000002 134 Cu 1 5.381395 5.381409 0.237196 -0.000014 135 Cu 1 5.381656 5.381640 0.236704 0.000016 136 Cu 1 5.381543 5.381541 0.236916 0.000002 137 O 2 3.237023 3.237024 -0.474047 -0.000001 138 O 2 3.237037 3.237037 -0.474073 0.000000 139 Cu 1 5.381284 5.381290 0.237426 -0.000007 140 Cu 1 5.381479 5.381490 0.237031 -0.000011 141 Cu 1 5.381623 5.381611 0.236766 0.000012 142 Cu 1 5.381564 5.381559 0.236877 0.000005 143 O 2 3.237033 3.237036 -0.474069 -0.000003 144 O 2 3.237029 3.237029 -0.474058 -0.000000 145 Cu 1 5.381208 5.381226 0.237566 -0.000018 146 Cu 1 5.381524 5.381525 0.236951 -0.000001 147 Cu 1 5.381754 5.381737 0.236509 0.000017 148 Cu 1 5.381472 5.381470 0.237057 0.000002 149 O 2 3.237020 3.237023 -0.474044 -0.000003 150 O 2 3.237028 3.237027 -0.474055 0.000000 151 Cu 1 5.381307 5.381319 0.237373 -0.000012 152 Cu 1 5.381595 5.381595 0.236810 0.000000 153 Cu 1 5.381671 5.381657 0.236672 0.000015 154 Cu 1 5.381358 5.381359 0.237282 -0.000001 155 O 2 3.237025 3.237027 -0.474052 -0.000001 156 O 2 3.237035 3.237036 -0.474071 -0.000001 157 Cu 1 5.381291 5.381298 0.237411 -0.000007 158 Cu 1 5.381603 5.381607 0.236790 -0.000004 159 Cu 1 5.381775 5.381755 0.236470 0.000021 160 Cu 1 5.381295 5.381303 0.237402 -0.000009 161 O 2 3.237035 3.237036 -0.474071 -0.000001 162 O 2 3.237034 3.237036 -0.474070 -0.000001 163 Cu 1 5.381149 5.381162 0.237689 -0.000014 164 Cu 1 5.381532 5.381537 0.236931 -0.000005 165 Cu 1 5.381790 5.381768 0.236442 0.000021 166 Cu 1 5.381424 5.381427 0.237148 -0.000003 167 O 2 3.237025 3.237028 -0.474053 -0.000003 168 O 2 3.237020 3.237020 -0.474040 -0.000001 169 Cu 1 5.381363 5.381371 0.237267 -0.000008 170 Cu 1 5.381492 5.381488 0.237019 0.000004 171 Cu 1 5.381620 5.381611 0.236769 0.000009 172 Cu 1 5.381452 5.381456 0.237091 -0.000004 173 O 2 3.237027 3.237027 -0.474054 -0.000000 174 O 2 3.237018 3.237017 -0.474035 0.000000 175 Cu 1 5.381482 5.381485 0.237032 -0.000003 176 Cu 1 5.381542 5.381542 0.236916 -0.000000 177 Cu 1 5.381498 5.381489 0.237012 0.000009 178 Cu 1 5.381397 5.381402 0.237202 -0.000005 179 O 2 3.237020 3.237020 -0.474040 -0.000000 180 O 2 3.237017 3.237017 -0.474034 0.000000 181 Cu 1 5.381550 5.381548 0.236902 0.000002 182 Cu 1 5.381537 5.381540 0.236923 -0.000002 183 Cu 1 5.381523 5.381512 0.236966 0.000011 184 Cu 1 5.381355 5.381364 0.237280 -0.000009 185 O 2 3.237029 3.237029 -0.474058 -0.000000 186 O 2 3.237039 3.237039 -0.474078 -0.000000 187 Cu 1 5.381414 5.381414 0.237172 -0.000000 188 Cu 1 5.381493 5.381492 0.237014 0.000001 189 Cu 1 5.381668 5.381656 0.236676 0.000012 190 Cu 1 5.381386 5.381395 0.237219 -0.000009 191 O 2 3.237028 3.237029 -0.474057 -0.000000 192 O 2 3.237024 3.237025 -0.474048 -0.000001 193 Cu 1 5.381425 5.381427 0.237148 -0.000001 194 Cu 1 5.381545 5.381542 0.236912 0.000003 195 Cu 1 5.381495 5.381495 0.237010 -0.000000 196 Cu 1 5.381454 5.381454 0.237093 -0.000000 197 O 2 3.237019 3.237019 -0.474038 -0.000000 198 O 2 3.237014 3.237014 -0.474028 -0.000000 199 Cu 1 5.381418 5.381418 0.237164 0.000000 200 Cu 1 5.381505 5.381508 0.236987 -0.000002 201 Cu 1 5.381483 5.381477 0.237040 0.000006 202 Cu 1 5.381492 5.381493 0.237015 -0.000001 203 O 2 3.237024 3.237025 -0.474049 -0.000001 204 O 2 3.237022 3.237023 -0.474045 -0.000001 205 Cu 1 5.381480 5.381476 0.237044 0.000004 206 Cu 1 5.381436 5.381444 0.237119 -0.000008 207 Cu 1 5.381556 5.381547 0.236898 0.000009 208 Cu 1 5.381473 5.381477 0.237050 -0.000003 209 O 2 3.237031 3.237031 -0.474061 0.000000 210 O 2 3.237037 3.237038 -0.474076 -0.000001 211 Cu 1 5.381494 5.381491 0.237015 0.000003 212 Cu 1 5.381436 5.381438 0.237127 -0.000002 213 Cu 1 5.381592 5.381587 0.236821 0.000005 214 Cu 1 5.381415 5.381419 0.237166 -0.000004 215 O 2 3.237036 3.237036 -0.474072 -0.000000 216 O 2 3.237024 3.237025 -0.474049 -0.000001 217 Cu 1 5.381377 5.381387 0.237235 -0.000010 218 Cu 1 5.381536 5.381539 0.236925 -0.000002 219 Cu 1 5.381567 5.381559 0.236874 0.000007 220 Cu 1 5.381477 5.381470 0.237053 0.000006 221 O 2 3.237022 3.237024 -0.474046 -0.000001 222 O 2 3.237030 3.237030 -0.474060 -0.000001 223 Cu 1 5.381356 5.381363 0.237281 -0.000007 224 Cu 1 5.381522 5.381526 0.236952 -0.000005 225 Cu 1 5.381641 5.381629 0.236730 0.000012 226 Cu 1 5.381469 5.381467 0.237064 0.000002 227 O 2 3.237024 3.237025 -0.474049 -0.000001 228 O 2 3.237040 3.237040 -0.474080 -0.000000 229 Cu 1 5.381309 5.381314 0.237377 -0.000005 230 Cu 1 5.381372 5.381383 0.237246 -0.000011 231 Cu 1 5.381796 5.381775 0.236429 0.000021 232 Cu 1 5.381470 5.381472 0.237058 -0.000002 233 O 2 3.237035 3.237036 -0.474071 -0.000000 234 O 2 3.237038 3.237040 -0.474078 -0.000002 235 Cu 1 5.381359 5.381366 0.237275 -0.000006 236 Cu 1 5.381415 5.381424 0.237162 -0.000009 237 Cu 1 5.381702 5.381687 0.236611 0.000015 238 Cu 1 5.381467 5.381464 0.237069 0.000003 239 O 2 3.237030 3.237031 -0.474060 -0.000001 240 O 2 3.237025 3.237027 -0.474052 -0.000002 241 Cu 1 5.381242 5.381261 0.237497 -0.000019 242 Cu 1 5.381557 5.381555 0.236889 0.000002 243 Cu 1 5.381638 5.381621 0.236741 0.000016 244 Cu 1 5.381523 5.381519 0.236957 0.000004 245 O 2 3.237029 3.237030 -0.474058 -0.000001 246 O 2 3.237045 3.237046 -0.474091 -0.000000 247 Cu 1 5.381285 5.381299 0.237416 -0.000014 248 Cu 1 5.381654 5.381653 0.236693 0.000001 249 Cu 1 5.381633 5.381616 0.236750 0.000017 250 Cu 1 5.381439 5.381442 0.237119 -0.000003 251 O 2 3.237040 3.237041 -0.474081 -0.000002 252 O 2 3.237047 3.237046 -0.474093 0.000001 253 Cu 1 5.381299 5.381307 0.237394 -0.000008 254 Cu 1 5.381545 5.381547 0.236908 -0.000002 255 Cu 1 5.381809 5.381786 0.236404 0.000023 256 Cu 1 5.381332 5.381341 0.237328 -0.000009 257 O 2 3.237052 3.237054 -0.474106 -0.000002 258 O 2 3.237043 3.237045 -0.474088 -0.000003 259 Cu 1 5.381257 5.381271 0.237472 -0.000015 260 Cu 1 5.381443 5.381446 0.237111 -0.000003 261 Cu 1 5.381808 5.381784 0.236409 0.000024 262 Cu 1 5.381428 5.381433 0.237138 -0.000005 263 O 2 3.237030 3.237031 -0.474061 -0.000000 264 O 2 3.237029 3.237031 -0.474060 -0.000002 265 Cu 1 5.381362 5.381372 0.237266 -0.000009 266 Cu 1 5.381588 5.381581 0.236831 0.000008 267 Cu 1 5.381519 5.381511 0.236970 0.000009 268 Cu 1 5.381499 5.381504 0.236997 -0.000004 269 O 2 3.237022 3.237022 -0.474044 -0.000001 270 O 2 3.237018 3.237019 -0.474036 -0.000001 271 Cu 1 5.381407 5.381414 0.237178 -0.000007 272 Cu 1 5.381628 5.381624 0.236748 0.000003 273 Cu 1 5.381468 5.381458 0.237074 0.000010 274 Cu 1 5.381463 5.381469 0.237068 -0.000006 275 O 2 3.237035 3.237036 -0.474071 -0.000002 276 O 2 3.237037 3.237037 -0.474073 0.000000 277 Cu 1 5.381533 5.381533 0.236934 0.000000 278 Cu 1 5.381632 5.381629 0.236739 0.000003 279 Cu 1 5.381546 5.381532 0.236922 0.000014 280 Cu 1 5.381315 5.381327 0.237359 -0.000012 281 O 2 3.237039 3.237039 -0.474078 0.000000 282 O 2 3.237042 3.237043 -0.474086 -0.000001 283 Cu 1 5.381472 5.381475 0.237053 -0.000003 284 Cu 1 5.381512 5.381508 0.236980 0.000003 285 Cu 1 5.381620 5.381607 0.236773 0.000013 286 Cu 1 5.381344 5.381354 0.237303 -0.000010 287 O 2 3.237029 3.237029 -0.474057 -0.000000 288 O 2 3.237022 3.237022 -0.474044 -0.000000 289 Cu 1 5.381486 5.381484 0.237030 0.000001 290 Cu 1 5.381516 5.381516 0.236968 0.000000 291 Cu 1 5.381307 5.381320 0.237373 -0.000012 292 Cu 1 5.381607 5.381597 0.236795 0.000010 293 O 2 3.237018 3.237018 -0.474036 -0.000001 294 O 2 3.237014 3.237015 -0.474030 -0.000001 295 Cu 1 5.381547 5.381543 0.236910 0.000003 296 Cu 1 5.381406 5.381414 0.237180 -0.000008 297 Cu 1 5.381404 5.381407 0.237189 -0.000003 298 Cu 1 5.381557 5.381548 0.236895 0.000009 299 O 2 3.237026 3.237026 -0.474053 0.000000 300 O 2 3.237008 3.237009 -0.474016 -0.000001 301 Cu 1 5.381671 5.381662 0.236667 0.000009 302 Cu 1 5.381300 5.381315 0.237385 -0.000015 303 Cu 1 5.381431 5.381431 0.237138 -0.000000 304 Cu 1 5.381491 5.381488 0.237021 0.000003 305 O 2 3.237030 3.237031 -0.474061 -0.000001 306 O 2 3.237017 3.237016 -0.474033 0.000001 307 Cu 1 5.381624 5.381614 0.236762 0.000009 308 Cu 1 5.381392 5.381400 0.237208 -0.000007 309 Cu 1 5.381348 5.381357 0.237296 -0.000009 310 Cu 1 5.381571 5.381564 0.236865 0.000007 311 O 2 3.237025 3.237027 -0.474052 -0.000002 312 O 2 3.237009 3.237011 -0.474020 -0.000001 313 Cu 1 5.381330 5.381340 0.237330 -0.000010 314 Cu 1 5.381567 5.381572 0.236861 -0.000004 315 Cu 1 5.381498 5.381500 0.237002 -0.000002 316 Cu 1 5.381540 5.381523 0.236937 0.000017 317 O 2 3.237013 3.237014 -0.474027 -0.000001 318 O 2 3.237019 3.237020 -0.474038 -0.000001 319 Cu 1 5.381368 5.381372 0.237260 -0.000004 320 Cu 1 5.381461 5.381470 0.237070 -0.000009 321 Cu 1 5.381656 5.381649 0.236695 0.000007 322 Cu 1 5.381450 5.381440 0.237111 0.000010 323 O 2 3.237011 3.237013 -0.474024 -0.000002 324 O 2 3.237020 3.237022 -0.474042 -0.000002 325 Cu 1 5.381387 5.381388 0.237225 -0.000001 326 Cu 1 5.381303 5.381320 0.237376 -0.000017 327 Cu 1 5.381778 5.381762 0.236461 0.000016 328 Cu 1 5.381422 5.381418 0.237161 0.000004 329 O 2 3.237017 3.237018 -0.474035 -0.000001 330 O 2 3.237017 3.237019 -0.474036 -0.000002 331 Cu 1 5.381366 5.381371 0.237263 -0.000006 332 Cu 1 5.381418 5.381429 0.237154 -0.000011 333 Cu 1 5.381598 5.381592 0.236809 0.000006 334 Cu 1 5.381503 5.381494 0.237003 0.000010 335 O 2 3.237016 3.237015 -0.474031 0.000002 336 O 2 3.237018 3.237020 -0.474038 -0.000002 337 Cu 1 5.381260 5.381279 0.237460 -0.000019 338 Cu 1 5.381508 5.381508 0.236984 -0.000001 339 Cu 1 5.381570 5.381562 0.236868 0.000008 340 Cu 1 5.381612 5.381602 0.236786 0.000011 341 O 2 3.237030 3.237030 -0.474060 -0.000000 342 O 2 3.237032 3.237034 -0.474066 -0.000001 343 Cu 1 5.381346 5.381357 0.237296 -0.000011 344 Cu 1 5.381506 5.381507 0.236987 -0.000001 345 Cu 1 5.381647 5.381638 0.236715 0.000010 346 Cu 1 5.381525 5.381518 0.236957 0.000007 347 O 2 3.237037 3.237038 -0.474075 -0.000001 348 O 2 3.237036 3.237037 -0.474074 -0.000001 349 Cu 1 5.381461 5.381465 0.237074 -0.000004 350 Cu 1 5.381356 5.381363 0.237281 -0.000008 351 Cu 1 5.381763 5.381744 0.236492 0.000019 352 Cu 1 5.381372 5.381375 0.237253 -0.000004 353 O 2 3.237038 3.237039 -0.474077 -0.000001 354 O 2 3.237028 3.237031 -0.474059 -0.000002 355 Cu 1 5.381331 5.381343 0.237326 -0.000012 356 Cu 1 5.381341 5.381349 0.237309 -0.000008 357 Cu 1 5.381682 5.381666 0.236652 0.000016 358 Cu 1 5.381544 5.381540 0.236915 0.000004 359 O 2 3.237029 3.237027 -0.474056 0.000002 360 O 2 3.237019 3.237021 -0.474040 -0.000002 361 Cu 1 5.381466 5.381472 0.237062 -0.000007 362 Cu 1 5.381438 5.381434 0.237128 0.000004 363 Cu 1 5.381325 5.381327 0.237349 -0.000002 364 Cu 1 5.381748 5.381739 0.236513 0.000009 365 O 2 3.237027 3.237028 -0.474055 -0.000001 366 O 2 3.237027 3.237029 -0.474056 -0.000002 367 Cu 1 5.381564 5.381567 0.236869 -0.000003 368 Cu 1 5.381458 5.381458 0.237084 0.000001 369 Cu 1 5.381361 5.381359 0.237280 0.000002 370 Cu 1 5.381614 5.381610 0.236775 0.000004 371 O 2 3.237031 3.237031 -0.474061 -0.000000 372 O 2 3.237033 3.237034 -0.474067 -0.000001 373 Cu 1 5.381743 5.381737 0.236520 0.000006 374 Cu 1 5.381379 5.381384 0.237237 -0.000004 375 Cu 1 5.381413 5.381408 0.237179 0.000006 376 Cu 1 5.381416 5.381420 0.237164 -0.000005 377 O 2 3.237043 3.237045 -0.474088 -0.000002 378 O 2 3.237027 3.237027 -0.474054 0.000001 379 Cu 1 5.381631 5.381629 0.236740 0.000002 380 Cu 1 5.381335 5.381336 0.237329 -0.000001 381 Cu 1 5.381422 5.381419 0.237159 0.000004 382 Cu 1 5.381574 5.381575 0.236851 -0.000001 383 O 2 3.237025 3.237026 -0.474051 -0.000001 384 O 2 3.237024 3.237025 -0.474050 -0.000001 # Total charge and spin 1792.000000 1792.000000 -0.000000 0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 -0.000 -0.378 2 Cu 1 11.000 5.689 5.689 0.000 -0.378 3 Cu 1 11.000 5.689 5.689 0.000 -0.378 4 Cu 1 11.000 5.689 5.689 -0.000 -0.378 5 O 2 6.000 2.622 2.622 -0.000 0.756 6 O 2 6.000 2.622 2.622 -0.000 0.756 7 Cu 1 11.000 5.689 5.689 -0.000 -0.378 8 Cu 1 11.000 5.689 5.689 0.000 -0.378 9 Cu 1 11.000 5.689 5.689 0.000 -0.378 10 Cu 1 11.000 5.689 5.689 -0.000 -0.378 11 O 2 6.000 2.622 2.622 0.000 0.756 12 O 2 6.000 2.622 2.622 -0.000 0.756 13 Cu 1 11.000 5.689 5.689 -0.000 -0.378 14 Cu 1 11.000 5.689 5.689 0.000 -0.378 15 Cu 1 11.000 5.689 5.689 0.000 -0.378 16 Cu 1 11.000 5.689 5.689 -0.000 -0.378 17 O 2 6.000 2.622 2.622 -0.000 0.756 18 O 2 6.000 2.622 2.622 -0.000 0.756 19 Cu 1 11.000 5.689 5.689 -0.000 -0.378 20 Cu 1 11.000 5.689 5.689 0.000 -0.378 21 Cu 1 11.000 5.689 5.689 0.000 -0.378 22 Cu 1 11.000 5.689 5.689 -0.000 -0.378 23 O 2 6.000 2.622 2.622 -0.000 0.756 24 O 2 6.000 2.622 2.622 -0.000 0.756 25 Cu 1 11.000 5.689 5.689 0.000 -0.378 26 Cu 1 11.000 5.689 5.689 0.000 -0.378 27 Cu 1 11.000 5.689 5.689 0.000 -0.378 28 Cu 1 11.000 5.689 5.689 -0.000 -0.378 29 O 2 6.000 2.622 2.622 -0.000 0.756 30 O 2 6.000 2.622 2.622 0.000 0.756 31 Cu 1 11.000 5.689 5.689 -0.000 -0.378 32 Cu 1 11.000 5.689 5.689 0.000 -0.378 33 Cu 1 11.000 5.689 5.689 -0.000 -0.378 34 Cu 1 11.000 5.689 5.689 -0.000 -0.378 35 O 2 6.000 2.622 2.622 -0.000 0.756 36 O 2 6.000 2.622 2.622 -0.000 0.756 37 Cu 1 11.000 5.689 5.689 -0.000 -0.378 38 Cu 1 11.000 5.689 5.689 0.000 -0.378 39 Cu 1 11.000 5.689 5.689 -0.000 -0.378 40 Cu 1 11.000 5.689 5.689 -0.000 -0.378 41 O 2 6.000 2.622 2.622 0.000 0.756 42 O 2 6.000 2.622 2.622 0.000 0.756 43 Cu 1 11.000 5.689 5.689 0.000 -0.378 44 Cu 1 11.000 5.689 5.689 0.000 -0.378 45 Cu 1 11.000 5.689 5.689 -0.000 -0.378 46 Cu 1 11.000 5.689 5.689 -0.000 -0.378 47 O 2 6.000 2.622 2.622 0.000 0.756 48 O 2 6.000 2.622 2.622 0.000 0.756 49 Cu 1 11.000 5.689 5.689 0.000 -0.378 50 Cu 1 11.000 5.689 5.689 0.000 -0.378 51 Cu 1 11.000 5.689 5.689 -0.000 -0.378 52 Cu 1 11.000 5.689 5.689 -0.000 -0.378 53 O 2 6.000 2.622 2.622 -0.000 0.756 54 O 2 6.000 2.622 2.622 0.000 0.756 55 Cu 1 11.000 5.689 5.689 0.000 -0.378 56 Cu 1 11.000 5.689 5.689 0.000 -0.378 57 Cu 1 11.000 5.689 5.689 -0.000 -0.378 58 Cu 1 11.000 5.689 5.689 -0.000 -0.378 59 O 2 6.000 2.622 2.622 -0.000 0.756 60 O 2 6.000 2.622 2.622 -0.000 0.756 61 Cu 1 11.000 5.689 5.689 0.000 -0.378 62 Cu 1 11.000 5.689 5.689 0.000 -0.378 63 Cu 1 11.000 5.689 5.689 -0.000 -0.378 64 Cu 1 11.000 5.689 5.689 0.000 -0.378 65 O 2 6.000 2.622 2.622 0.000 0.756 66 O 2 6.000 2.622 2.622 -0.000 0.756 67 Cu 1 11.000 5.689 5.689 0.000 -0.378 68 Cu 1 11.000 5.689 5.689 0.000 -0.378 69 Cu 1 11.000 5.689 5.689 -0.000 -0.378 70 Cu 1 11.000 5.689 5.689 -0.000 -0.378 71 O 2 6.000 2.622 2.622 0.000 0.756 72 O 2 6.000 2.622 2.622 0.000 0.756 73 Cu 1 11.000 5.689 5.689 0.000 -0.378 74 Cu 1 11.000 5.689 5.689 -0.000 -0.378 75 Cu 1 11.000 5.689 5.689 0.000 -0.378 76 Cu 1 11.000 5.689 5.689 -0.000 -0.378 77 O 2 6.000 2.622 2.622 -0.000 0.756 78 O 2 6.000 2.622 2.622 -0.000 0.756 79 Cu 1 11.000 5.689 5.689 0.000 -0.378 80 Cu 1 11.000 5.689 5.689 0.000 -0.378 81 Cu 1 11.000 5.689 5.689 0.000 -0.378 82 Cu 1 11.000 5.689 5.689 0.000 -0.378 83 O 2 6.000 2.622 2.622 0.000 0.756 84 O 2 6.000 2.622 2.622 0.000 0.756 85 Cu 1 11.000 5.689 5.689 -0.000 -0.378 86 Cu 1 11.000 5.689 5.689 0.000 -0.378 87 Cu 1 11.000 5.689 5.689 -0.000 -0.378 88 Cu 1 11.000 5.689 5.689 0.000 -0.378 89 O 2 6.000 2.622 2.622 -0.000 0.756 90 O 2 6.000 2.622 2.622 -0.000 0.756 91 Cu 1 11.000 5.689 5.689 -0.000 -0.378 92 Cu 1 11.000 5.689 5.689 0.000 -0.378 93 Cu 1 11.000 5.689 5.689 0.000 -0.378 94 Cu 1 11.000 5.689 5.689 -0.000 -0.378 95 O 2 6.000 2.622 2.622 -0.000 0.756 96 O 2 6.000 2.622 2.622 -0.000 0.756 97 Cu 1 11.000 5.689 5.689 -0.000 -0.378 98 Cu 1 11.000 5.689 5.689 0.000 -0.378 99 Cu 1 11.000 5.689 5.689 0.000 -0.378 100 Cu 1 11.000 5.689 5.689 -0.000 -0.378 101 O 2 6.000 2.622 2.622 -0.000 0.756 102 O 2 6.000 2.622 2.622 -0.000 0.756 103 Cu 1 11.000 5.689 5.689 -0.000 -0.378 104 Cu 1 11.000 5.689 5.689 0.000 -0.378 105 Cu 1 11.000 5.689 5.689 0.000 -0.378 106 Cu 1 11.000 5.689 5.689 0.000 -0.378 107 O 2 6.000 2.622 2.622 -0.000 0.756 108 O 2 6.000 2.622 2.622 0.000 0.756 109 Cu 1 11.000 5.689 5.689 -0.000 -0.378 110 Cu 1 11.000 5.689 5.689 0.000 -0.378 111 Cu 1 11.000 5.689 5.689 -0.000 -0.378 112 Cu 1 11.000 5.689 5.689 0.000 -0.378 113 O 2 6.000 2.622 2.622 0.000 0.756 114 O 2 6.000 2.622 2.622 -0.000 0.756 115 Cu 1 11.000 5.689 5.689 -0.000 -0.378 116 Cu 1 11.000 5.689 5.689 0.000 -0.378 117 Cu 1 11.000 5.689 5.689 0.000 -0.378 118 Cu 1 11.000 5.689 5.689 0.000 -0.378 119 O 2 6.000 2.622 2.622 -0.000 0.756 120 O 2 6.000 2.622 2.622 -0.000 0.756 121 Cu 1 11.000 5.689 5.689 0.000 -0.378 122 Cu 1 11.000 5.689 5.689 0.000 -0.378 123 Cu 1 11.000 5.689 5.689 -0.000 -0.378 124 Cu 1 11.000 5.689 5.689 -0.000 -0.378 125 O 2 6.000 2.622 2.622 -0.000 0.756 126 O 2 6.000 2.622 2.622 -0.000 0.756 127 Cu 1 11.000 5.689 5.689 0.000 -0.378 128 Cu 1 11.000 5.689 5.689 0.000 -0.378 129 Cu 1 11.000 5.689 5.689 -0.000 -0.378 130 Cu 1 11.000 5.689 5.689 -0.000 -0.378 131 O 2 6.000 2.622 2.622 0.000 0.756 132 O 2 6.000 2.622 2.622 -0.000 0.756 133 Cu 1 11.000 5.689 5.689 0.000 -0.378 134 Cu 1 11.000 5.689 5.689 0.000 -0.378 135 Cu 1 11.000 5.689 5.689 -0.000 -0.378 136 Cu 1 11.000 5.689 5.689 -0.000 -0.378 137 O 2 6.000 2.622 2.622 -0.000 0.756 138 O 2 6.000 2.622 2.622 0.000 0.756 139 Cu 1 11.000 5.689 5.689 0.000 -0.378 140 Cu 1 11.000 5.689 5.689 0.000 -0.378 141 Cu 1 11.000 5.689 5.689 -0.000 -0.378 142 Cu 1 11.000 5.689 5.689 -0.000 -0.378 143 O 2 6.000 2.622 2.622 -0.000 0.756 144 O 2 6.000 2.622 2.622 0.000 0.756 145 Cu 1 11.000 5.689 5.689 0.000 -0.378 146 Cu 1 11.000 5.689 5.689 0.000 -0.378 147 Cu 1 11.000 5.689 5.689 -0.000 -0.378 148 Cu 1 11.000 5.689 5.689 0.000 -0.378 149 O 2 6.000 2.622 2.622 -0.000 0.756 150 O 2 6.000 2.622 2.622 0.000 0.756 151 Cu 1 11.000 5.689 5.689 0.000 -0.378 152 Cu 1 11.000 5.689 5.689 0.000 -0.378 153 Cu 1 11.000 5.689 5.689 -0.000 -0.378 154 Cu 1 11.000 5.689 5.689 0.000 -0.378 155 O 2 6.000 2.622 2.622 -0.000 0.756 156 O 2 6.000 2.622 2.622 -0.000 0.756 157 Cu 1 11.000 5.689 5.689 0.000 -0.378 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.689 5.689 -0.000 -0.378 160 Cu 1 11.000 5.689 5.689 0.000 -0.378 161 O 2 6.000 2.622 2.622 -0.000 0.756 162 O 2 6.000 2.622 2.622 -0.000 0.756 163 Cu 1 11.000 5.689 5.689 0.000 -0.378 164 Cu 1 11.000 5.689 5.689 0.000 -0.378 165 Cu 1 11.000 5.689 5.689 -0.000 -0.378 166 Cu 1 11.000 5.689 5.689 0.000 -0.378 167 O 2 6.000 2.622 2.622 -0.000 0.756 168 O 2 6.000 2.622 2.622 -0.000 0.756 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 -0.000 -0.378 171 Cu 1 11.000 5.689 5.689 -0.000 -0.378 172 Cu 1 11.000 5.689 5.689 0.000 -0.378 173 O 2 6.000 2.622 2.622 0.000 0.756 174 O 2 6.000 2.622 2.622 0.000 0.756 175 Cu 1 11.000 5.689 5.689 0.000 -0.378 176 Cu 1 11.000 5.689 5.689 0.000 -0.378 177 Cu 1 11.000 5.689 5.689 -0.000 -0.378 178 Cu 1 11.000 5.689 5.689 0.000 -0.378 179 O 2 6.000 2.622 2.622 0.000 0.756 180 O 2 6.000 2.622 2.622 0.000 0.756 181 Cu 1 11.000 5.689 5.689 -0.000 -0.378 182 Cu 1 11.000 5.689 5.689 0.000 -0.378 183 Cu 1 11.000 5.689 5.689 -0.000 -0.378 184 Cu 1 11.000 5.689 5.689 0.000 -0.378 185 O 2 6.000 2.622 2.622 0.000 0.756 186 O 2 6.000 2.622 2.622 -0.000 0.756 187 Cu 1 11.000 5.689 5.689 0.000 -0.378 188 Cu 1 11.000 5.689 5.689 -0.000 -0.378 189 Cu 1 11.000 5.689 5.689 -0.000 -0.378 190 Cu 1 11.000 5.689 5.689 0.000 -0.378 191 O 2 6.000 2.622 2.622 -0.000 0.756 192 O 2 6.000 2.622 2.622 -0.000 0.756 193 Cu 1 11.000 5.689 5.689 0.000 -0.378 194 Cu 1 11.000 5.689 5.689 -0.000 -0.378 195 Cu 1 11.000 5.689 5.689 0.000 -0.378 196 Cu 1 11.000 5.689 5.689 0.000 -0.378 197 O 2 6.000 2.622 2.622 0.000 0.756 198 O 2 6.000 2.622 2.622 0.000 0.756 199 Cu 1 11.000 5.689 5.689 0.000 -0.378 200 Cu 1 11.000 5.689 5.689 0.000 -0.378 201 Cu 1 11.000 5.689 5.689 -0.000 -0.378 202 Cu 1 11.000 5.689 5.689 0.000 -0.378 203 O 2 6.000 2.622 2.622 -0.000 0.756 204 O 2 6.000 2.622 2.622 -0.000 0.756 205 Cu 1 11.000 5.689 5.689 -0.000 -0.378 206 Cu 1 11.000 5.689 5.689 0.000 -0.378 207 Cu 1 11.000 5.689 5.689 -0.000 -0.378 208 Cu 1 11.000 5.689 5.689 0.000 -0.378 209 O 2 6.000 2.622 2.622 0.000 0.756 210 O 2 6.000 2.622 2.622 -0.000 0.756 211 Cu 1 11.000 5.689 5.689 -0.000 -0.378 212 Cu 1 11.000 5.689 5.689 0.000 -0.378 213 Cu 1 11.000 5.689 5.689 -0.000 -0.378 214 Cu 1 11.000 5.689 5.689 0.000 -0.378 215 O 2 6.000 2.622 2.622 -0.000 0.756 216 O 2 6.000 2.622 2.622 -0.000 0.756 217 Cu 1 11.000 5.689 5.689 0.000 -0.378 218 Cu 1 11.000 5.689 5.689 0.000 -0.378 219 Cu 1 11.000 5.689 5.689 -0.000 -0.378 220 Cu 1 11.000 5.689 5.689 -0.000 -0.378 221 O 2 6.000 2.622 2.622 -0.000 0.756 222 O 2 6.000 2.622 2.622 -0.000 0.756 223 Cu 1 11.000 5.689 5.689 0.000 -0.378 224 Cu 1 11.000 5.689 5.689 0.000 -0.378 225 Cu 1 11.000 5.689 5.689 -0.000 -0.378 226 Cu 1 11.000 5.689 5.689 -0.000 -0.378 227 O 2 6.000 2.622 2.622 -0.000 0.756 228 O 2 6.000 2.622 2.622 -0.000 0.756 229 Cu 1 11.000 5.689 5.689 0.000 -0.378 230 Cu 1 11.000 5.689 5.689 0.000 -0.378 231 Cu 1 11.000 5.689 5.689 -0.000 -0.378 232 Cu 1 11.000 5.689 5.689 0.000 -0.378 233 O 2 6.000 2.622 2.622 0.000 0.756 234 O 2 6.000 2.622 2.622 -0.000 0.756 235 Cu 1 11.000 5.689 5.689 0.000 -0.378 236 Cu 1 11.000 5.689 5.689 0.000 -0.378 237 Cu 1 11.000 5.689 5.689 -0.000 -0.378 238 Cu 1 11.000 5.689 5.689 0.000 -0.378 239 O 2 6.000 2.622 2.622 -0.000 0.756 240 O 2 6.000 2.622 2.622 -0.000 0.756 241 Cu 1 11.000 5.689 5.689 0.000 -0.378 242 Cu 1 11.000 5.689 5.689 0.000 -0.378 243 Cu 1 11.000 5.689 5.689 -0.000 -0.378 244 Cu 1 11.000 5.689 5.689 -0.000 -0.378 245 O 2 6.000 2.622 2.622 -0.000 0.756 246 O 2 6.000 2.622 2.622 0.000 0.756 247 Cu 1 11.000 5.689 5.689 0.000 -0.378 248 Cu 1 11.000 5.689 5.689 -0.000 -0.378 249 Cu 1 11.000 5.689 5.689 -0.000 -0.378 250 Cu 1 11.000 5.689 5.689 0.000 -0.378 251 O 2 6.000 2.622 2.622 -0.000 0.756 252 O 2 6.000 2.622 2.622 0.000 0.756 253 Cu 1 11.000 5.689 5.689 0.000 -0.378 254 Cu 1 11.000 5.689 5.689 0.000 -0.378 255 Cu 1 11.000 5.689 5.689 -0.000 -0.378 256 Cu 1 11.000 5.689 5.689 0.000 -0.378 257 O 2 6.000 2.622 2.622 -0.000 0.756 258 O 2 6.000 2.622 2.622 -0.000 0.756 259 Cu 1 11.000 5.689 5.689 0.000 -0.378 260 Cu 1 11.000 5.689 5.689 0.000 -0.378 261 Cu 1 11.000 5.689 5.689 -0.000 -0.378 262 Cu 1 11.000 5.689 5.689 0.000 -0.378 263 O 2 6.000 2.622 2.622 0.000 0.756 264 O 2 6.000 2.622 2.622 -0.000 0.756 265 Cu 1 11.000 5.689 5.689 0.000 -0.378 266 Cu 1 11.000 5.689 5.689 -0.000 -0.378 267 Cu 1 11.000 5.689 5.689 -0.000 -0.378 268 Cu 1 11.000 5.689 5.689 0.000 -0.378 269 O 2 6.000 2.622 2.622 -0.000 0.756 270 O 2 6.000 2.622 2.622 -0.000 0.756 271 Cu 1 11.000 5.689 5.689 0.000 -0.378 272 Cu 1 11.000 5.689 5.689 -0.000 -0.378 273 Cu 1 11.000 5.689 5.689 -0.000 -0.378 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.622 2.622 -0.000 0.756 276 O 2 6.000 2.622 2.622 0.000 0.756 277 Cu 1 11.000 5.689 5.689 0.000 -0.378 278 Cu 1 11.000 5.689 5.689 -0.000 -0.378 279 Cu 1 11.000 5.689 5.689 -0.000 -0.378 280 Cu 1 11.000 5.689 5.689 0.000 -0.378 281 O 2 6.000 2.622 2.622 0.000 0.756 282 O 2 6.000 2.622 2.622 -0.000 0.756 283 Cu 1 11.000 5.689 5.689 0.000 -0.378 284 Cu 1 11.000 5.689 5.689 -0.000 -0.378 285 Cu 1 11.000 5.689 5.689 -0.000 -0.378 286 Cu 1 11.000 5.689 5.689 0.000 -0.378 287 O 2 6.000 2.622 2.622 0.000 0.756 288 O 2 6.000 2.622 2.622 0.000 0.756 289 Cu 1 11.000 5.689 5.689 -0.000 -0.378 290 Cu 1 11.000 5.689 5.689 -0.000 -0.378 291 Cu 1 11.000 5.689 5.689 0.000 -0.378 292 Cu 1 11.000 5.689 5.689 -0.000 -0.378 293 O 2 6.000 2.622 2.622 -0.000 0.756 294 O 2 6.000 2.622 2.622 -0.000 0.756 295 Cu 1 11.000 5.689 5.689 -0.000 -0.378 296 Cu 1 11.000 5.689 5.689 0.000 -0.378 297 Cu 1 11.000 5.689 5.689 0.000 -0.378 298 Cu 1 11.000 5.689 5.689 -0.000 -0.378 299 O 2 6.000 2.622 2.622 0.000 0.756 300 O 2 6.000 2.622 2.622 -0.000 0.756 301 Cu 1 11.000 5.689 5.689 -0.000 -0.378 302 Cu 1 11.000 5.689 5.689 0.000 -0.378 303 Cu 1 11.000 5.689 5.689 0.000 -0.378 304 Cu 1 11.000 5.689 5.689 -0.000 -0.378 305 O 2 6.000 2.622 2.622 -0.000 0.756 306 O 2 6.000 2.622 2.622 0.000 0.756 307 Cu 1 11.000 5.689 5.689 -0.000 -0.378 308 Cu 1 11.000 5.689 5.689 0.000 -0.378 309 Cu 1 11.000 5.689 5.689 0.000 -0.378 310 Cu 1 11.000 5.689 5.689 -0.000 -0.378 311 O 2 6.000 2.622 2.622 -0.000 0.756 312 O 2 6.000 2.622 2.622 -0.000 0.756 313 Cu 1 11.000 5.689 5.689 0.000 -0.378 314 Cu 1 11.000 5.689 5.689 0.000 -0.378 315 Cu 1 11.000 5.689 5.689 0.000 -0.378 316 Cu 1 11.000 5.689 5.689 -0.000 -0.378 317 O 2 6.000 2.622 2.622 -0.000 0.756 318 O 2 6.000 2.622 2.622 -0.000 0.756 319 Cu 1 11.000 5.689 5.689 0.000 -0.378 320 Cu 1 11.000 5.689 5.689 0.000 -0.378 321 Cu 1 11.000 5.689 5.689 -0.000 -0.378 322 Cu 1 11.000 5.689 5.689 -0.000 -0.378 323 O 2 6.000 2.622 2.622 -0.000 0.756 324 O 2 6.000 2.622 2.622 -0.000 0.756 325 Cu 1 11.000 5.689 5.689 0.000 -0.378 326 Cu 1 11.000 5.689 5.689 0.000 -0.378 327 Cu 1 11.000 5.689 5.689 -0.000 -0.378 328 Cu 1 11.000 5.689 5.689 -0.000 -0.378 329 O 2 6.000 2.622 2.622 -0.000 0.756 330 O 2 6.000 2.622 2.622 -0.000 0.756 331 Cu 1 11.000 5.689 5.689 0.000 -0.378 332 Cu 1 11.000 5.689 5.689 0.000 -0.378 333 Cu 1 11.000 5.689 5.689 -0.000 -0.378 334 Cu 1 11.000 5.689 5.689 -0.000 -0.378 335 O 2 6.000 2.622 2.622 0.000 0.756 336 O 2 6.000 2.622 2.622 -0.000 0.756 337 Cu 1 11.000 5.689 5.689 0.000 -0.378 338 Cu 1 11.000 5.689 5.689 0.000 -0.378 339 Cu 1 11.000 5.689 5.689 -0.000 -0.378 340 Cu 1 11.000 5.689 5.689 -0.000 -0.378 341 O 2 6.000 2.622 2.622 0.000 0.756 342 O 2 6.000 2.622 2.622 -0.000 0.756 343 Cu 1 11.000 5.689 5.689 0.000 -0.378 344 Cu 1 11.000 5.689 5.689 0.000 -0.378 345 Cu 1 11.000 5.689 5.689 -0.000 -0.378 346 Cu 1 11.000 5.689 5.689 -0.000 -0.378 347 O 2 6.000 2.622 2.622 -0.000 0.756 348 O 2 6.000 2.622 2.622 -0.000 0.756 349 Cu 1 11.000 5.689 5.689 0.000 -0.378 350 Cu 1 11.000 5.689 5.689 0.000 -0.378 351 Cu 1 11.000 5.689 5.689 -0.000 -0.378 352 Cu 1 11.000 5.689 5.689 0.000 -0.378 353 O 2 6.000 2.622 2.622 -0.000 0.756 354 O 2 6.000 2.622 2.622 -0.000 0.756 355 Cu 1 11.000 5.689 5.689 0.000 -0.378 356 Cu 1 11.000 5.689 5.689 0.000 -0.378 357 Cu 1 11.000 5.689 5.689 -0.000 -0.378 358 Cu 1 11.000 5.689 5.689 -0.000 -0.378 359 O 2 6.000 2.622 2.622 0.000 0.756 360 O 2 6.000 2.622 2.622 -0.000 0.756 361 Cu 1 11.000 5.689 5.689 0.000 -0.378 362 Cu 1 11.000 5.689 5.689 -0.000 -0.378 363 Cu 1 11.000 5.689 5.689 0.000 -0.378 364 Cu 1 11.000 5.689 5.689 -0.000 -0.378 365 O 2 6.000 2.622 2.622 -0.000 0.756 366 O 2 6.000 2.622 2.622 -0.000 0.756 367 Cu 1 11.000 5.689 5.689 0.000 -0.378 368 Cu 1 11.000 5.689 5.689 0.000 -0.378 369 Cu 1 11.000 5.689 5.689 0.000 -0.378 370 Cu 1 11.000 5.689 5.689 -0.000 -0.378 371 O 2 6.000 2.622 2.622 0.000 0.756 372 O 2 6.000 2.622 2.622 -0.000 0.756 373 Cu 1 11.000 5.689 5.689 -0.000 -0.378 374 Cu 1 11.000 5.689 5.689 0.000 -0.378 375 Cu 1 11.000 5.689 5.689 -0.000 -0.378 376 Cu 1 11.000 5.689 5.689 0.000 -0.378 377 O 2 6.000 2.622 2.622 -0.000 0.756 378 O 2 6.000 2.622 2.622 0.000 0.756 379 Cu 1 11.000 5.689 5.689 -0.000 -0.378 380 Cu 1 11.000 5.689 5.689 0.000 -0.378 381 Cu 1 11.000 5.689 5.689 -0.000 -0.378 382 Cu 1 11.000 5.689 5.689 -0.000 -0.378 383 O 2 6.000 2.622 2.622 -0.000 0.756 384 O 2 6.000 2.622 2.622 -0.000 0.756 Total Charge 0.000 !-----------------------------------------------------------------------------! DFT+U occupations of spin 1 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 DFT+U occupations of spin 2 for the atoms of atomic kind 1: Cu Atom Shell d-2 d-1 d0 d+1 d+2 Trace 1 1 0.945 0.945 0.945 0.945 0.945 4.723 1 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 2 1 0.945 0.945 0.945 0.945 0.945 4.723 2 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 3 1 0.945 0.945 0.945 0.945 0.945 4.723 3 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 4 1 0.945 0.945 0.945 0.945 0.945 4.723 4 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 7 1 0.945 0.945 0.945 0.945 0.945 4.723 7 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 8 1 0.945 0.945 0.945 0.945 0.945 4.723 8 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 9 1 0.945 0.945 0.945 0.945 0.945 4.723 9 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 10 1 0.945 0.945 0.945 0.945 0.945 4.723 10 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 13 1 0.945 0.945 0.945 0.945 0.945 4.723 13 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 14 1 0.945 0.945 0.945 0.945 0.945 4.723 14 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 15 1 0.945 0.945 0.945 0.945 0.945 4.723 15 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 16 1 0.945 0.945 0.945 0.945 0.945 4.723 16 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 19 1 0.945 0.945 0.945 0.945 0.945 4.723 19 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 20 1 0.945 0.945 0.945 0.945 0.945 4.723 20 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 21 1 0.945 0.945 0.945 0.945 0.945 4.723 21 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 22 1 0.945 0.945 0.945 0.945 0.945 4.723 22 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 25 1 0.945 0.945 0.945 0.945 0.945 4.723 25 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 26 1 0.945 0.945 0.945 0.945 0.945 4.723 26 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 27 1 0.945 0.945 0.945 0.945 0.945 4.723 27 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 28 1 0.945 0.945 0.945 0.945 0.945 4.723 28 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 31 1 0.945 0.945 0.945 0.945 0.945 4.723 31 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 32 1 0.945 0.945 0.945 0.945 0.945 4.723 32 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 33 1 0.945 0.945 0.945 0.945 0.945 4.723 33 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 34 1 0.945 0.945 0.945 0.945 0.945 4.723 34 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 37 1 0.945 0.945 0.945 0.945 0.945 4.723 37 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 38 1 0.945 0.945 0.945 0.945 0.945 4.723 38 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 39 1 0.945 0.945 0.945 0.945 0.945 4.723 39 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 40 1 0.945 0.945 0.945 0.945 0.945 4.723 40 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 43 1 0.945 0.945 0.945 0.945 0.945 4.723 43 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 44 1 0.945 0.945 0.945 0.945 0.945 4.723 44 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 45 1 0.945 0.945 0.945 0.945 0.945 4.723 45 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 46 1 0.945 0.945 0.945 0.945 0.945 4.723 46 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 49 1 0.945 0.945 0.945 0.945 0.945 4.723 49 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 50 1 0.945 0.945 0.945 0.945 0.945 4.723 50 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 51 1 0.945 0.945 0.945 0.945 0.945 4.723 51 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 52 1 0.945 0.945 0.945 0.945 0.945 4.723 52 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 55 1 0.945 0.945 0.945 0.945 0.945 4.723 55 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 56 1 0.945 0.945 0.945 0.945 0.945 4.723 56 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 57 1 0.945 0.945 0.945 0.945 0.945 4.723 57 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 58 1 0.945 0.945 0.945 0.945 0.945 4.723 58 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 61 1 0.945 0.945 0.945 0.945 0.945 4.723 61 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 62 1 0.945 0.945 0.945 0.945 0.945 4.723 62 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 63 1 0.945 0.945 0.945 0.945 0.945 4.723 63 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 64 1 0.945 0.945 0.945 0.945 0.945 4.723 64 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 67 1 0.945 0.945 0.945 0.945 0.945 4.723 67 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 68 1 0.945 0.945 0.945 0.945 0.945 4.723 68 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 69 1 0.945 0.945 0.945 0.945 0.945 4.723 69 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 70 1 0.945 0.945 0.945 0.945 0.945 4.723 70 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 73 1 0.945 0.945 0.945 0.945 0.945 4.723 73 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 74 1 0.945 0.945 0.945 0.945 0.945 4.723 74 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 75 1 0.945 0.945 0.945 0.945 0.945 4.723 75 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 76 1 0.945 0.945 0.945 0.945 0.945 4.723 76 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 79 1 0.945 0.945 0.945 0.945 0.945 4.723 79 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 80 1 0.945 0.945 0.945 0.945 0.945 4.723 80 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 81 1 0.945 0.945 0.945 0.945 0.945 4.723 81 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 82 1 0.945 0.945 0.945 0.945 0.945 4.723 82 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 85 1 0.945 0.945 0.945 0.945 0.945 4.723 85 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 86 1 0.945 0.945 0.945 0.945 0.945 4.723 86 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 87 1 0.945 0.945 0.945 0.945 0.945 4.723 87 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 88 1 0.945 0.945 0.945 0.945 0.945 4.723 88 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 91 1 0.945 0.945 0.945 0.945 0.945 4.723 91 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 92 1 0.945 0.945 0.945 0.945 0.945 4.723 92 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 93 1 0.945 0.945 0.945 0.945 0.945 4.723 93 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 94 1 0.945 0.945 0.945 0.945 0.945 4.723 94 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 97 1 0.945 0.945 0.945 0.945 0.945 4.723 97 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 98 1 0.945 0.945 0.945 0.945 0.945 4.723 98 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 99 1 0.945 0.945 0.945 0.945 0.945 4.723 99 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 100 1 0.945 0.945 0.945 0.945 0.945 4.723 100 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 103 1 0.945 0.945 0.945 0.945 0.945 4.723 103 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 104 1 0.945 0.945 0.945 0.945 0.945 4.723 104 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 105 1 0.945 0.945 0.945 0.945 0.945 4.723 105 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 106 1 0.945 0.945 0.945 0.945 0.945 4.723 106 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 109 1 0.945 0.945 0.945 0.945 0.945 4.723 109 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 110 1 0.945 0.945 0.945 0.945 0.945 4.723 110 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 111 1 0.945 0.945 0.945 0.945 0.945 4.723 111 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 112 1 0.945 0.945 0.945 0.945 0.945 4.723 112 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 115 1 0.945 0.945 0.945 0.945 0.945 4.723 115 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 116 1 0.945 0.945 0.945 0.945 0.945 4.723 116 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 117 1 0.945 0.945 0.945 0.945 0.945 4.723 117 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 118 1 0.945 0.945 0.945 0.945 0.945 4.723 118 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 121 1 0.945 0.945 0.945 0.945 0.945 4.723 121 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 122 1 0.945 0.945 0.945 0.945 0.945 4.723 122 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 123 1 0.945 0.945 0.945 0.945 0.945 4.723 123 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 124 1 0.945 0.945 0.945 0.945 0.945 4.723 124 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 127 1 0.945 0.945 0.945 0.945 0.945 4.723 127 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 128 1 0.945 0.945 0.945 0.945 0.945 4.723 128 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 129 1 0.945 0.945 0.945 0.945 0.945 4.723 129 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 130 1 0.945 0.945 0.945 0.945 0.945 4.723 130 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 133 1 0.945 0.945 0.945 0.945 0.945 4.723 133 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 134 1 0.945 0.945 0.945 0.945 0.945 4.723 134 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 135 1 0.945 0.945 0.945 0.945 0.945 4.723 135 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 136 1 0.945 0.945 0.945 0.945 0.945 4.723 136 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 139 1 0.945 0.945 0.945 0.945 0.945 4.723 139 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 140 1 0.945 0.945 0.945 0.945 0.945 4.723 140 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 141 1 0.945 0.945 0.945 0.945 0.945 4.723 141 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 142 1 0.945 0.945 0.945 0.945 0.945 4.723 142 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 145 1 0.945 0.945 0.945 0.945 0.945 4.723 145 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 146 1 0.945 0.945 0.945 0.945 0.945 4.723 146 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 147 1 0.945 0.945 0.945 0.945 0.945 4.723 147 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 148 1 0.945 0.945 0.945 0.945 0.945 4.723 148 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 151 1 0.945 0.945 0.945 0.945 0.945 4.723 151 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 152 1 0.945 0.945 0.945 0.945 0.945 4.723 152 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 153 1 0.945 0.945 0.945 0.945 0.945 4.723 153 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 154 1 0.945 0.945 0.945 0.945 0.945 4.723 154 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 157 1 0.945 0.945 0.945 0.945 0.945 4.723 157 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 158 1 0.945 0.945 0.945 0.945 0.945 4.723 158 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 159 1 0.945 0.945 0.945 0.945 0.945 4.723 159 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 160 1 0.945 0.945 0.945 0.945 0.945 4.723 160 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 163 1 0.945 0.945 0.945 0.945 0.945 4.723 163 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 164 1 0.945 0.945 0.945 0.945 0.945 4.723 164 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 165 1 0.945 0.945 0.945 0.945 0.945 4.723 165 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 166 1 0.945 0.945 0.945 0.945 0.945 4.723 166 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 169 1 0.945 0.945 0.945 0.945 0.945 4.723 169 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 170 1 0.945 0.945 0.945 0.945 0.945 4.723 170 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 171 1 0.945 0.945 0.945 0.945 0.945 4.723 171 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 172 1 0.945 0.945 0.945 0.945 0.945 4.723 172 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 175 1 0.945 0.945 0.945 0.945 0.945 4.723 175 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 176 1 0.945 0.945 0.945 0.945 0.945 4.723 176 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 177 1 0.945 0.945 0.945 0.945 0.945 4.723 177 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 178 1 0.945 0.945 0.945 0.945 0.945 4.723 178 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 181 1 0.945 0.945 0.945 0.945 0.945 4.723 181 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 182 1 0.945 0.945 0.945 0.945 0.945 4.723 182 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 183 1 0.945 0.945 0.945 0.945 0.945 4.723 183 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 184 1 0.945 0.945 0.945 0.945 0.945 4.723 184 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 187 1 0.945 0.945 0.945 0.945 0.945 4.723 187 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 188 1 0.945 0.945 0.945 0.945 0.945 4.723 188 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 189 1 0.945 0.945 0.945 0.945 0.945 4.723 189 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 190 1 0.945 0.945 0.945 0.945 0.945 4.723 190 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 193 1 0.945 0.945 0.945 0.945 0.945 4.723 193 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 194 1 0.945 0.945 0.945 0.945 0.945 4.723 194 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 195 1 0.945 0.945 0.945 0.945 0.945 4.723 195 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 196 1 0.945 0.945 0.945 0.945 0.945 4.723 196 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 199 1 0.945 0.945 0.945 0.945 0.945 4.723 199 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 200 1 0.945 0.945 0.945 0.945 0.945 4.723 200 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 201 1 0.945 0.945 0.945 0.945 0.945 4.723 201 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 202 1 0.945 0.945 0.945 0.945 0.945 4.723 202 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 205 1 0.945 0.945 0.945 0.945 0.945 4.723 205 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 206 1 0.945 0.945 0.945 0.945 0.945 4.723 206 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 207 1 0.945 0.945 0.945 0.945 0.945 4.723 207 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 208 1 0.945 0.945 0.945 0.945 0.945 4.723 208 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 211 1 0.945 0.945 0.945 0.945 0.945 4.723 211 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 212 1 0.945 0.945 0.945 0.945 0.945 4.723 212 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 213 1 0.945 0.945 0.945 0.945 0.945 4.723 213 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 214 1 0.945 0.945 0.945 0.945 0.945 4.723 214 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 217 1 0.945 0.945 0.945 0.945 0.945 4.723 217 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 218 1 0.945 0.945 0.945 0.945 0.945 4.723 218 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 219 1 0.945 0.945 0.945 0.945 0.945 4.723 219 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 220 1 0.945 0.945 0.945 0.945 0.945 4.723 220 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 223 1 0.945 0.945 0.945 0.945 0.945 4.723 223 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 224 1 0.945 0.945 0.945 0.945 0.945 4.723 224 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 225 1 0.945 0.945 0.945 0.945 0.945 4.723 225 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 226 1 0.945 0.945 0.945 0.945 0.945 4.723 226 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 229 1 0.945 0.945 0.945 0.945 0.945 4.723 229 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 230 1 0.945 0.945 0.945 0.945 0.945 4.723 230 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 231 1 0.945 0.945 0.945 0.945 0.945 4.723 231 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 232 1 0.945 0.945 0.945 0.945 0.945 4.723 232 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 235 1 0.945 0.945 0.945 0.945 0.945 4.723 235 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 236 1 0.945 0.945 0.945 0.945 0.945 4.723 236 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 237 1 0.945 0.945 0.945 0.945 0.945 4.723 237 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 238 1 0.945 0.945 0.945 0.945 0.945 4.723 238 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 241 1 0.945 0.945 0.945 0.945 0.945 4.723 241 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 242 1 0.945 0.945 0.945 0.945 0.945 4.723 242 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 243 1 0.945 0.945 0.945 0.945 0.945 4.723 243 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 244 1 0.945 0.945 0.945 0.945 0.945 4.723 244 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 247 1 0.945 0.945 0.945 0.945 0.945 4.723 247 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 248 1 0.945 0.945 0.945 0.945 0.945 4.723 248 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 249 1 0.945 0.945 0.945 0.945 0.945 4.723 249 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 250 1 0.945 0.945 0.945 0.945 0.945 4.723 250 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 253 1 0.945 0.945 0.945 0.945 0.945 4.723 253 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 254 1 0.945 0.945 0.945 0.945 0.945 4.723 254 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 255 1 0.945 0.945 0.945 0.945 0.945 4.723 255 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 256 1 0.945 0.945 0.945 0.945 0.945 4.723 256 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 259 1 0.945 0.945 0.945 0.945 0.945 4.723 259 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 260 1 0.945 0.945 0.945 0.945 0.945 4.723 260 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 261 1 0.945 0.945 0.945 0.945 0.945 4.723 261 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 262 1 0.945 0.945 0.945 0.945 0.945 4.723 262 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 265 1 0.945 0.945 0.945 0.945 0.945 4.723 265 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 266 1 0.945 0.945 0.945 0.945 0.945 4.723 266 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 267 1 0.945 0.945 0.945 0.945 0.945 4.723 267 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 268 1 0.945 0.945 0.945 0.945 0.945 4.723 268 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 271 1 0.945 0.945 0.945 0.945 0.945 4.723 271 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 272 1 0.945 0.945 0.945 0.945 0.945 4.723 272 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 273 1 0.945 0.945 0.945 0.945 0.945 4.723 273 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 274 1 0.945 0.945 0.945 0.945 0.945 4.723 274 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 277 1 0.945 0.945 0.945 0.945 0.945 4.723 277 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 278 1 0.945 0.945 0.945 0.945 0.945 4.723 278 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 279 1 0.945 0.945 0.945 0.945 0.945 4.723 279 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 280 1 0.945 0.945 0.945 0.945 0.945 4.723 280 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 283 1 0.945 0.945 0.945 0.945 0.945 4.723 283 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 284 1 0.945 0.945 0.945 0.945 0.945 4.723 284 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 285 1 0.945 0.945 0.945 0.945 0.945 4.723 285 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 286 1 0.945 0.945 0.945 0.945 0.945 4.723 286 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 289 1 0.945 0.945 0.945 0.945 0.945 4.723 289 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 290 1 0.945 0.945 0.945 0.945 0.945 4.723 290 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 291 1 0.945 0.945 0.945 0.945 0.945 4.723 291 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 292 1 0.945 0.945 0.945 0.945 0.945 4.723 292 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 295 1 0.945 0.945 0.945 0.945 0.945 4.723 295 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 296 1 0.945 0.945 0.945 0.945 0.945 4.723 296 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 297 1 0.945 0.945 0.945 0.945 0.945 4.723 297 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 298 1 0.945 0.945 0.945 0.945 0.945 4.723 298 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 301 1 0.945 0.945 0.945 0.945 0.945 4.723 301 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 302 1 0.945 0.945 0.945 0.945 0.945 4.723 302 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 303 1 0.945 0.945 0.945 0.945 0.945 4.723 303 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 304 1 0.945 0.945 0.945 0.945 0.945 4.723 304 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 307 1 0.945 0.945 0.945 0.945 0.945 4.723 307 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 308 1 0.945 0.945 0.945 0.945 0.945 4.723 308 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 309 1 0.945 0.945 0.945 0.945 0.945 4.723 309 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 310 1 0.945 0.945 0.945 0.945 0.945 4.723 310 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 313 1 0.945 0.945 0.945 0.945 0.945 4.723 313 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 314 1 0.945 0.945 0.945 0.945 0.945 4.723 314 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 315 1 0.945 0.945 0.945 0.945 0.945 4.723 315 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 316 1 0.945 0.945 0.945 0.945 0.945 4.723 316 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 319 1 0.945 0.945 0.945 0.945 0.945 4.723 319 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 320 1 0.945 0.945 0.945 0.945 0.945 4.723 320 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 321 1 0.945 0.945 0.945 0.945 0.945 4.723 321 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 322 1 0.945 0.945 0.945 0.945 0.945 4.723 322 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 325 1 0.945 0.945 0.945 0.945 0.945 4.723 325 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 326 1 0.945 0.945 0.945 0.945 0.945 4.723 326 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 327 1 0.945 0.945 0.945 0.945 0.945 4.723 327 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 328 1 0.945 0.945 0.945 0.945 0.945 4.723 328 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 331 1 0.945 0.945 0.945 0.945 0.945 4.723 331 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 332 1 0.945 0.945 0.945 0.945 0.945 4.723 332 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 333 1 0.945 0.945 0.945 0.945 0.945 4.723 333 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 334 1 0.945 0.945 0.945 0.945 0.945 4.723 334 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 337 1 0.945 0.945 0.945 0.945 0.945 4.723 337 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 338 1 0.945 0.945 0.945 0.945 0.945 4.723 338 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 339 1 0.945 0.945 0.945 0.945 0.945 4.723 339 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 340 1 0.945 0.945 0.945 0.945 0.945 4.723 340 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 343 1 0.945 0.945 0.945 0.945 0.945 4.723 343 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 344 1 0.945 0.945 0.945 0.945 0.945 4.723 344 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 345 1 0.945 0.945 0.945 0.945 0.945 4.723 345 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 346 1 0.945 0.945 0.945 0.945 0.945 4.723 346 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 349 1 0.945 0.945 0.945 0.945 0.945 4.723 349 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 350 1 0.945 0.945 0.945 0.945 0.945 4.723 350 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 351 1 0.945 0.945 0.945 0.945 0.945 4.723 351 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 352 1 0.945 0.945 0.945 0.945 0.945 4.723 352 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 355 1 0.945 0.945 0.945 0.945 0.945 4.723 355 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 356 1 0.945 0.945 0.945 0.945 0.945 4.723 356 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 357 1 0.945 0.945 0.945 0.945 0.945 4.723 357 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 358 1 0.945 0.945 0.945 0.945 0.945 4.723 358 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 361 1 0.945 0.945 0.945 0.945 0.945 4.723 361 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 362 1 0.945 0.945 0.945 0.945 0.945 4.723 362 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 363 1 0.945 0.945 0.945 0.945 0.945 4.723 363 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 364 1 0.945 0.945 0.945 0.945 0.945 4.723 364 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 367 1 0.945 0.945 0.945 0.945 0.945 4.723 367 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 368 1 0.945 0.945 0.945 0.945 0.945 4.723 368 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 369 1 0.945 0.945 0.945 0.945 0.945 4.723 369 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 370 1 0.945 0.945 0.945 0.945 0.945 4.723 370 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 373 1 0.945 0.945 0.945 0.945 0.945 4.723 373 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 374 1 0.945 0.945 0.945 0.945 0.945 4.723 374 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 375 1 0.945 0.945 0.945 0.945 0.945 4.723 375 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 376 1 0.945 0.945 0.945 0.945 0.945 4.723 376 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 379 1 0.945 0.945 0.945 0.945 0.945 4.723 379 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 380 1 0.945 0.945 0.945 0.945 0.945 4.723 380 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 381 1 0.945 0.945 0.945 0.945 0.945 4.723 381 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 382 1 0.945 0.945 0.945 0.945 0.945 4.723 382 2 0.012 0.012 0.012 0.012 0.012 0.060 Total 0.957 0.957 0.957 0.957 0.957 4.783 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.605070949668516 -------- Informations at step = 6 ------------ Optimization Method = BFGS Total Energy = -14340.6050709497 Internal Pressure [bar] = 122.2826357979 Real energy change = 0.0061900087 Predicted change in energy = -0.0000018872 Scaling factor = 0.5653827623 Step size = 0.0005984734 Trust radius = 0.1889726133 Decrease in energy = NO Used time = 226.328 Convergence check : Max. step size = 0.0005984734 Conv. limit for step size = 0.0030000000 Convergence in step size = YES RMS step size = 0.0001043407 Conv. limit for RMS step = 0.0015000000 Convergence in RMS step = YES Max. gradient = 0.0001058672 Conv. limit for gradients = 0.0004500000 Conv. in gradients = YES RMS gradient = 0.0000241521 Conv. limit for RMS grad. = 0.0003000000 Conv. in RMS gradients = YES Pressure Deviation [bar] = 22.2826357979 Pressure Tolerance [bar] = 100.0000000000 Conv. for PRESSURE = YES --------------------------------------------------- ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum CELL| Volume [angstrom^3]: 4803.228 CELL| Vector a [angstrom]: 16.873 0.000 0.000 |a| = 16.873 CELL| Vector b [angstrom]: -0.000 16.873 0.000 |b| = 16.873 CELL| Vector c [angstrom]: 0.000 0.000 16.872 |c| = 16.872 CELL| Angle (b,c), alpha [degree]: 89.999 CELL| Angle (a,c), beta [degree]: 89.999 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: NO Spin 1 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Spin 2 Number of electrons: 1792 Number of occupied orbitals: 1792 Number of molecular orbitals: 1792 Number of orbital functions: 8064 Number of independent orbital functions: 8064 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Parameters for the always stable predictor-corrector (ASPC) method: ASPC order: 3 B(1) = 3.000000 B(2) = -3.428571 B(3) = 1.928571 B(4) = -0.571429 B(5) = 0.071429 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.01000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 64.1 0.00000287 -14340.6015300105 -1.43E+04 2 OT DIIS 0.15E+00 15.3 0.00000264 -14340.5996056148 1.92E-03 3 OT DIIS 0.15E+00 14.6 0.00000214 -14340.5956170077 3.99E-03 4 OT DIIS 0.15E+00 15.4 0.00000159 -14340.6002400797 -4.62E-03 5 OT DIIS 0.15E+00 15.4 0.00000102 -14340.6088111015 -8.57E-03 6 OT DIIS 0.15E+00 15.1 0.00000084 -14340.6092722480 -4.61E-04 *** SCF run converged in 6 steps *** Electronic density on regular grids: -3583.9995045791 0.0004954209 Core density on regular grids: 3583.9999684920 -0.0000315080 Total charge density on r-space grids: 0.0004639130 Total charge density g-space grids: 0.0004639130 Overlap energy of the core charge distribution: 0.00003283907055 Self energy of the core charge distribution: -21802.46444948478165 Core Hamiltonian energy: 7155.37468410264592 Hartree energy: 2736.18729485370568 Exchange-correlation energy: -2446.62723192091062 Dispersion energy: -3.54542684208855 DFT+U energy: 20.46582420439789 Total energy: -14340.60927224796251 Integrated absolute spin density : 0.0028369760 Ideal and single determinant S**2 : 0.000000 0.000001 !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment 1 Cu 1 5.381545 5.381554 0.236901 -0.000009 2 Cu 1 5.381523 5.381526 0.236950 -0.000003 3 Cu 1 5.381475 5.381460 0.237065 0.000015 4 Cu 1 5.381489 5.381488 0.237023 0.000002 5 O 2 3.237008 3.237014 -0.474022 -0.000006 6 O 2 3.237001 3.236998 -0.473999 0.000003 7 Cu 1 5.381460 5.381464 0.237075 -0.000004 8 Cu 1 5.381523 5.381515 0.236962 0.000008 9 Cu 1 5.381462 5.381455 0.237084 0.000007 10 Cu 1 5.381454 5.381455 0.237092 -0.000001 11 O 2 3.237008 3.237020 -0.474028 -0.000012 12 O 2 3.237008 3.237013 -0.474021 -0.000005 13 Cu 1 5.381416 5.381423 0.237160 -0.000007 14 Cu 1 5.381398 5.381381 0.237221 0.000017 15 Cu 1 5.381590 5.381585 0.236825 0.000006 16 Cu 1 5.381555 5.381558 0.236887 -0.000003 17 O 2 3.237002 3.237000 -0.474002 0.000001 18 O 2 3.237001 3.237008 -0.474009 -0.000007 19 Cu 1 5.381608 5.381622 0.236770 -0.000014 20 Cu 1 5.381290 5.381292 0.237418 -0.000002 21 Cu 1 5.381592 5.381573 0.236835 0.000019 22 Cu 1 5.381585 5.381585 0.236831 -0.000000 23 O 2 3.237005 3.237006 -0.474011 -0.000001 24 O 2 3.236988 3.236985 -0.473973 0.000003 25 Cu 1 5.381485 5.381489 0.237026 -0.000003 26 Cu 1 5.381393 5.381393 0.237214 0.000000 27 Cu 1 5.381663 5.381651 0.236686 0.000013 28 Cu 1 5.381594 5.381601 0.236806 -0.000007 29 O 2 3.237000 3.237004 -0.474004 -0.000003 30 O 2 3.236976 3.236974 -0.473950 0.000003 31 Cu 1 5.381444 5.381446 0.237111 -0.000002 32 Cu 1 5.381458 5.381455 0.237087 0.000003 33 Cu 1 5.381486 5.381481 0.237033 0.000005 34 Cu 1 5.381540 5.381537 0.236923 0.000003 35 O 2 3.237001 3.237004 -0.474005 -0.000004 36 O 2 3.237006 3.237010 -0.474016 -0.000003 37 Cu 1 5.381486 5.381489 0.237026 -0.000003 38 Cu 1 5.381400 5.381390 0.237210 0.000011 39 Cu 1 5.381519 5.381518 0.236962 0.000001 40 Cu 1 5.381549 5.381550 0.236901 -0.000001 41 O 2 3.237016 3.237019 -0.474035 -0.000003 42 O 2 3.237013 3.237016 -0.474028 -0.000003 43 Cu 1 5.381587 5.381590 0.236823 -0.000003 44 Cu 1 5.381420 5.381404 0.237177 0.000016 45 Cu 1 5.381629 5.381618 0.236753 0.000011 46 Cu 1 5.381463 5.381470 0.237068 -0.000007 47 O 2 3.236983 3.236984 -0.473966 -0.000001 48 O 2 3.236997 3.237007 -0.474004 -0.000010 49 Cu 1 5.381458 5.381448 0.237093 0.000010 50 Cu 1 5.381471 5.381472 0.237057 -0.000001 51 Cu 1 5.381569 5.381566 0.236864 0.000003 52 Cu 1 5.381420 5.381421 0.237159 -0.000001 53 O 2 3.237015 3.237020 -0.474035 -0.000004 54 O 2 3.237007 3.237016 -0.474023 -0.000009 55 Cu 1 5.381378 5.381375 0.237248 0.000003 56 Cu 1 5.381519 5.381520 0.236961 -0.000001 57 Cu 1 5.381489 5.381485 0.237026 0.000004 58 Cu 1 5.381522 5.381518 0.236961 0.000004 59 O 2 3.237004 3.237005 -0.474009 -0.000001 60 O 2 3.237007 3.237011 -0.474017 -0.000004 61 Cu 1 5.381534 5.381535 0.236931 -0.000001 62 Cu 1 5.381429 5.381427 0.237144 0.000002 63 Cu 1 5.381516 5.381515 0.236969 0.000001 64 Cu 1 5.381523 5.381519 0.236959 0.000004 65 O 2 3.237001 3.237005 -0.474006 -0.000004 66 O 2 3.236997 3.236998 -0.473995 -0.000000 67 Cu 1 5.381482 5.381475 0.237044 0.000007 68 Cu 1 5.381362 5.381358 0.237279 0.000004 69 Cu 1 5.381574 5.381577 0.236849 -0.000003 70 Cu 1 5.381636 5.381636 0.236728 -0.000000 71 O 2 3.237010 3.237012 -0.474022 -0.000003 72 O 2 3.237009 3.237011 -0.474020 -0.000002 73 Cu 1 5.381413 5.381410 0.237176 0.000003 74 Cu 1 5.381479 5.381481 0.237040 -0.000002 75 Cu 1 5.381493 5.381488 0.237019 0.000005 76 Cu 1 5.381502 5.381501 0.236996 0.000001 77 O 2 3.237002 3.237003 -0.474006 -0.000001 78 O 2 3.237001 3.237001 -0.474001 -0.000000 79 Cu 1 5.381529 5.381530 0.236941 -0.000001 80 Cu 1 5.381469 5.381469 0.237062 0.000000 81 Cu 1 5.381475 5.381468 0.237057 0.000006 82 Cu 1 5.381593 5.381594 0.236813 -0.000001 83 O 2 3.236987 3.236991 -0.473978 -0.000003 84 O 2 3.237011 3.237014 -0.474025 -0.000002 85 Cu 1 5.381403 5.381405 0.237192 -0.000003 86 Cu 1 5.381443 5.381440 0.237116 0.000003 87 Cu 1 5.381558 5.381554 0.236888 0.000004 88 Cu 1 5.381553 5.381551 0.236896 0.000002 89 O 2 3.237000 3.237002 -0.474002 -0.000002 90 O 2 3.237008 3.237013 -0.474021 -0.000005 91 Cu 1 5.381572 5.381574 0.236854 -0.000002 92 Cu 1 5.381580 5.381580 0.236840 0.000001 93 Cu 1 5.381638 5.381636 0.236726 0.000002 94 Cu 1 5.381289 5.381282 0.237429 0.000007 95 O 2 3.237001 3.237004 -0.474005 -0.000003 96 O 2 3.237007 3.237013 -0.474020 -0.000006 97 Cu 1 5.381460 5.381467 0.237073 -0.000007 98 Cu 1 5.381542 5.381544 0.236914 -0.000002 99 Cu 1 5.381514 5.381507 0.236979 0.000006 100 Cu 1 5.381494 5.381489 0.237016 0.000005 101 O 2 3.237005 3.237012 -0.474017 -0.000008 102 O 2 3.237012 3.237011 -0.474023 0.000000 103 Cu 1 5.381508 5.381509 0.236984 -0.000001 104 Cu 1 5.381598 5.381599 0.236803 -0.000002 105 Cu 1 5.381344 5.381333 0.237324 0.000011 106 Cu 1 5.381519 5.381517 0.236965 0.000002 107 O 2 3.237012 3.237020 -0.474032 -0.000009 108 O 2 3.237000 3.237008 -0.474008 -0.000008 109 Cu 1 5.381510 5.381512 0.236978 -0.000002 110 Cu 1 5.381284 5.381276 0.237439 0.000008 111 Cu 1 5.381619 5.381619 0.236762 0.000000 112 Cu 1 5.381455 5.381453 0.237092 0.000001 113 O 2 3.237010 3.237012 -0.474023 -0.000002 114 O 2 3.236993 3.236994 -0.473987 -0.000001 115 Cu 1 5.381407 5.381413 0.237180 -0.000006 116 Cu 1 5.381547 5.381546 0.236907 0.000001 117 Cu 1 5.381544 5.381538 0.236918 0.000005 118 Cu 1 5.381487 5.381483 0.237031 0.000004 119 O 2 3.236998 3.236999 -0.473997 -0.000001 120 O 2 3.236987 3.236988 -0.473975 -0.000001 121 Cu 1 5.381300 5.381301 0.237399 -0.000001 122 Cu 1 5.381478 5.381479 0.237043 -0.000001 123 Cu 1 5.381581 5.381576 0.236843 0.000006 124 Cu 1 5.381583 5.381584 0.236832 -0.000001 125 O 2 3.237002 3.237013 -0.474015 -0.000011 126 O 2 3.237000 3.237000 -0.474001 0.000000 127 Cu 1 5.381365 5.381364 0.237271 0.000001 128 Cu 1 5.381513 5.381515 0.236972 -0.000001 129 Cu 1 5.381636 5.381635 0.236728 0.000001 130 Cu 1 5.381501 5.381498 0.237001 0.000003 131 O 2 3.236998 3.237006 -0.474004 -0.000008 132 O 2 3.237000 3.237004 -0.474004 -0.000004 133 Cu 1 5.381518 5.381520 0.236962 -0.000002 134 Cu 1 5.381500 5.381497 0.237003 0.000003 135 Cu 1 5.381700 5.381702 0.236598 -0.000002 136 Cu 1 5.381278 5.381271 0.237451 0.000007 137 O 2 3.237001 3.236998 -0.473998 0.000003 138 O 2 3.237001 3.237010 -0.474011 -0.000009 139 Cu 1 5.381474 5.381473 0.237053 0.000001 140 Cu 1 5.381437 5.381433 0.237130 0.000005 141 Cu 1 5.381620 5.381617 0.236764 0.000003 142 Cu 1 5.381496 5.381497 0.237007 -0.000002 143 O 2 3.236985 3.236989 -0.473974 -0.000004 144 O 2 3.237002 3.237005 -0.474007 -0.000003 145 Cu 1 5.381376 5.381371 0.237253 0.000004 146 Cu 1 5.381610 5.381614 0.236776 -0.000005 147 Cu 1 5.381397 5.381386 0.237217 0.000011 148 Cu 1 5.381538 5.381537 0.236925 0.000001 149 O 2 3.237010 3.237007 -0.474017 0.000003 150 O 2 3.237010 3.237018 -0.474027 -0.000008 151 Cu 1 5.381532 5.381539 0.236929 -0.000007 152 Cu 1 5.381403 5.381401 0.237195 0.000002 153 Cu 1 5.381649 5.381647 0.236704 0.000003 154 Cu 1 5.381457 5.381454 0.237089 0.000004 155 O 2 3.236998 3.236995 -0.473993 0.000003 156 O 2 3.237006 3.237011 -0.474017 -0.000004 157 Cu 1 5.381478 5.381479 0.237043 -0.000001 158 Cu 1 5.381398 5.381397 0.237205 0.000001 159 Cu 1 5.381614 5.381610 0.236776 0.000003 160 Cu 1 5.381507 5.381508 0.236985 -0.000002 161 O 2 3.237008 3.237009 -0.474017 -0.000001 162 O 2 3.237001 3.237002 -0.474003 -0.000000 163 Cu 1 5.381403 5.381399 0.237197 0.000004 164 Cu 1 5.381485 5.381484 0.237031 0.000000 165 Cu 1 5.381614 5.381614 0.236772 -0.000000 166 Cu 1 5.381468 5.381465 0.237067 0.000003 167 O 2 3.237003 3.237000 -0.474003 0.000002 168 O 2 3.237009 3.237013 -0.474022 -0.000004 169 Cu 1 5.381489 5.381487 0.237024 0.000002 170 Cu 1 5.381497 5.381497 0.237007 -0.000000 171 Cu 1 5.381443 5.381437 0.237120 0.000006 172 Cu 1 5.381518 5.381514 0.236967 0.000004 173 O 2 3.236995 3.236994 -0.473989 0.000000 174 O 2 3.237004 3.237010 -0.474015 -0.000006 175 Cu 1 5.381398 5.381396 0.237206 0.000002 176 Cu 1 5.381551 5.381552 0.236898 -0.000001 177 Cu 1 5.381575 5.381572 0.236853 0.000002 178 Cu 1 5.381569 5.381571 0.236860 -0.000002 179 O 2 3.237005 3.237008 -0.474013 -0.000003 180 O 2 3.237011 3.237012 -0.474023 -0.000001 181 Cu 1 5.381510 5.381511 0.236979 -0.000001 182 Cu 1 5.381504 5.381508 0.236988 -0.000004 183 Cu 1 5.381716 5.381719 0.236565 -0.000003 184 Cu 1 5.381376 5.381370 0.237254 0.000006 185 O 2 3.237019 3.237025 -0.474044 -0.000007 186 O 2 3.236980 3.236979 -0.473959 0.000001 187 Cu 1 5.381407 5.381405 0.237188 0.000001 188 Cu 1 5.381481 5.381483 0.237035 -0.000002 189 Cu 1 5.381450 5.381445 0.237105 0.000006 190 Cu 1 5.381591 5.381589 0.236820 0.000002 191 O 2 3.237000 3.237006 -0.474006 -0.000006 192 O 2 3.237007 3.237012 -0.474019 -0.000005 193 Cu 1 5.381591 5.381596 0.236813 -0.000005 194 Cu 1 5.381440 5.381441 0.237119 -0.000001 195 Cu 1 5.381450 5.381441 0.237109 0.000009 196 Cu 1 5.381479 5.381471 0.237051 0.000008 197 O 2 3.237007 3.237009 -0.474015 -0.000002 198 O 2 3.237011 3.237017 -0.474028 -0.000007 199 Cu 1 5.381550 5.381552 0.236898 -0.000002 200 Cu 1 5.381436 5.381434 0.237130 0.000002 201 Cu 1 5.381471 5.381468 0.237062 0.000003 202 Cu 1 5.381512 5.381510 0.236978 0.000003 203 O 2 3.237013 3.237015 -0.474028 -0.000002 204 O 2 3.237000 3.237004 -0.474004 -0.000004 205 Cu 1 5.381556 5.381558 0.236886 -0.000002 206 Cu 1 5.381503 5.381501 0.236997 0.000002 207 Cu 1 5.381541 5.381540 0.236919 0.000001 208 Cu 1 5.381492 5.381489 0.237019 0.000004 209 O 2 3.237002 3.237005 -0.474007 -0.000003 210 O 2 3.237012 3.237016 -0.474028 -0.000004 211 Cu 1 5.381478 5.381481 0.237041 -0.000003 212 Cu 1 5.381467 5.381467 0.237066 -0.000000 213 Cu 1 5.381380 5.381371 0.237249 0.000008 214 Cu 1 5.381599 5.381596 0.236805 0.000003 215 O 2 3.236994 3.236998 -0.473993 -0.000004 216 O 2 3.237005 3.237011 -0.474016 -0.000005 217 Cu 1 5.381446 5.381447 0.237107 -0.000000 218 Cu 1 5.381509 5.381509 0.236982 -0.000001 219 Cu 1 5.381583 5.381577 0.236840 0.000005 220 Cu 1 5.381514 5.381515 0.236970 -0.000001 221 O 2 3.236996 3.237001 -0.473996 -0.000005 222 O 2 3.236994 3.236998 -0.473993 -0.000004 223 Cu 1 5.381434 5.381434 0.237132 0.000000 224 Cu 1 5.381420 5.381418 0.237162 0.000002 225 Cu 1 5.381664 5.381664 0.236672 0.000001 226 Cu 1 5.381464 5.381462 0.237074 0.000002 227 O 2 3.236986 3.236989 -0.473975 -0.000003 228 O 2 3.236990 3.236995 -0.473985 -0.000005 229 Cu 1 5.381439 5.381438 0.237123 0.000001 230 Cu 1 5.381553 5.381555 0.236893 -0.000002 231 Cu 1 5.381499 5.381501 0.237000 -0.000003 232 Cu 1 5.381512 5.381511 0.236978 0.000001 233 O 2 3.236996 3.236998 -0.473994 -0.000002 234 O 2 3.237014 3.237010 -0.474023 0.000004 235 Cu 1 5.381315 5.381313 0.237372 0.000002 236 Cu 1 5.381446 5.381441 0.237112 0.000005 237 Cu 1 5.381655 5.381657 0.236688 -0.000002 238 Cu 1 5.381520 5.381520 0.236961 -0.000000 239 O 2 3.237001 3.237004 -0.474005 -0.000002 240 O 2 3.237007 3.237007 -0.474014 -0.000000 241 Cu 1 5.381442 5.381444 0.237115 -0.000002 242 Cu 1 5.381478 5.381478 0.237044 0.000000 243 Cu 1 5.381565 5.381561 0.236874 0.000003 244 Cu 1 5.381410 5.381409 0.237181 0.000001 245 O 2 3.237005 3.237006 -0.474012 -0.000001 246 O 2 3.237010 3.237011 -0.474022 -0.000001 247 Cu 1 5.381467 5.381471 0.237062 -0.000004 248 Cu 1 5.381403 5.381402 0.237194 0.000001 249 Cu 1 5.381642 5.381641 0.236717 0.000002 250 Cu 1 5.381511 5.381511 0.236978 -0.000000 251 O 2 3.236999 3.237002 -0.474001 -0.000003 252 O 2 3.236980 3.236981 -0.473961 -0.000001 253 Cu 1 5.381419 5.381418 0.237163 0.000000 254 Cu 1 5.381429 5.381428 0.237143 0.000001 255 Cu 1 5.381585 5.381585 0.236830 0.000000 256 Cu 1 5.381492 5.381492 0.237016 0.000000 257 O 2 3.236991 3.236994 -0.473985 -0.000003 258 O 2 3.237001 3.237002 -0.474004 -0.000001 259 Cu 1 5.381427 5.381426 0.237147 0.000001 260 Cu 1 5.381540 5.381541 0.236919 -0.000001 261 Cu 1 5.381488 5.381489 0.237023 -0.000001 262 Cu 1 5.381478 5.381475 0.237046 0.000003 263 O 2 3.237012 3.237015 -0.474027 -0.000002 264 O 2 3.237008 3.237005 -0.474014 0.000003 265 Cu 1 5.381506 5.381507 0.236987 -0.000001 266 Cu 1 5.381426 5.381424 0.237150 0.000002 267 Cu 1 5.381532 5.381528 0.236939 0.000004 268 Cu 1 5.381513 5.381508 0.236978 0.000005 269 O 2 3.236999 3.237001 -0.473999 -0.000002 270 O 2 3.237006 3.237013 -0.474018 -0.000007 271 Cu 1 5.381539 5.381543 0.236917 -0.000004 272 Cu 1 5.381482 5.381484 0.237033 -0.000002 273 Cu 1 5.381632 5.381632 0.236736 0.000001 274 Cu 1 5.381521 5.381520 0.236960 0.000001 275 O 2 3.237020 3.237023 -0.474043 -0.000003 276 O 2 3.237003 3.237007 -0.474011 -0.000004 277 Cu 1 5.381405 5.381400 0.237196 0.000005 278 Cu 1 5.381331 5.381328 0.237341 0.000003 279 Cu 1 5.381670 5.381671 0.236658 -0.000001 280 Cu 1 5.381536 5.381535 0.236929 0.000001 281 O 2 3.236996 3.236999 -0.473995 -0.000003 282 O 2 3.237007 3.237014 -0.474021 -0.000007 283 Cu 1 5.381386 5.381384 0.237230 0.000002 284 Cu 1 5.381532 5.381533 0.236935 -0.000002 285 Cu 1 5.381576 5.381576 0.236848 -0.000000 286 Cu 1 5.381500 5.381493 0.237007 0.000007 287 O 2 3.237015 3.237018 -0.474033 -0.000003 288 O 2 3.237010 3.237014 -0.474024 -0.000004 289 Cu 1 5.381610 5.381614 0.236776 -0.000004 290 Cu 1 5.381495 5.381502 0.237003 -0.000007 291 Cu 1 5.381481 5.381459 0.237060 0.000022 292 Cu 1 5.381609 5.381612 0.236779 -0.000003 293 O 2 3.236999 3.237001 -0.473999 -0.000002 294 O 2 3.236992 3.236995 -0.473987 -0.000003 295 Cu 1 5.381558 5.381558 0.236884 -0.000001 296 Cu 1 5.381483 5.381480 0.237037 0.000002 297 Cu 1 5.381535 5.381529 0.236936 0.000006 298 Cu 1 5.381496 5.381500 0.237005 -0.000004 299 O 2 3.237003 3.237001 -0.474004 0.000002 300 O 2 3.237000 3.237001 -0.474001 -0.000001 301 Cu 1 5.381444 5.381445 0.237111 -0.000001 302 Cu 1 5.381513 5.381504 0.236983 0.000009 303 Cu 1 5.381561 5.381554 0.236885 0.000007 304 Cu 1 5.381567 5.381569 0.236864 -0.000002 305 O 2 3.236997 3.236998 -0.473994 -0.000001 306 O 2 3.237014 3.237024 -0.474038 -0.000010 307 Cu 1 5.381416 5.381424 0.237160 -0.000008 308 Cu 1 5.381504 5.381503 0.236993 0.000001 309 Cu 1 5.381521 5.381501 0.236978 0.000020 310 Cu 1 5.381552 5.381557 0.236890 -0.000005 311 O 2 3.236994 3.236989 -0.473983 0.000005 312 O 2 3.236992 3.236996 -0.473988 -0.000005 313 Cu 1 5.381488 5.381484 0.237028 0.000004 314 Cu 1 5.381520 5.381519 0.236961 0.000001 315 Cu 1 5.381531 5.381515 0.236954 0.000016 316 Cu 1 5.381567 5.381581 0.236852 -0.000014 317 O 2 3.237004 3.237008 -0.474012 -0.000004 318 O 2 3.237002 3.237005 -0.474007 -0.000002 319 Cu 1 5.381395 5.381394 0.237212 0.000001 320 Cu 1 5.381416 5.381413 0.237170 0.000003 321 Cu 1 5.381572 5.381568 0.236860 0.000004 322 Cu 1 5.381581 5.381582 0.236837 -0.000001 323 O 2 3.236994 3.236994 -0.473988 -0.000000 324 O 2 3.237001 3.237007 -0.474008 -0.000007 325 Cu 1 5.381461 5.381461 0.237078 0.000000 326 Cu 1 5.381462 5.381455 0.237083 0.000008 327 Cu 1 5.381447 5.381452 0.237101 -0.000005 328 Cu 1 5.381540 5.381539 0.236920 0.000001 329 O 2 3.237020 3.237025 -0.474045 -0.000005 330 O 2 3.237014 3.237011 -0.474025 0.000003 331 Cu 1 5.381451 5.381447 0.237102 0.000004 332 Cu 1 5.381378 5.381372 0.237250 0.000007 333 Cu 1 5.381515 5.381505 0.236980 0.000011 334 Cu 1 5.381662 5.381671 0.236668 -0.000009 335 O 2 3.237006 3.237015 -0.474021 -0.000009 336 O 2 3.236996 3.236999 -0.473995 -0.000002 337 Cu 1 5.381417 5.381408 0.237175 0.000009 338 Cu 1 5.381559 5.381561 0.236881 -0.000002 339 Cu 1 5.381619 5.381614 0.236767 0.000005 340 Cu 1 5.381647 5.381652 0.236701 -0.000005 341 O 2 3.237009 3.237017 -0.474026 -0.000007 342 O 2 3.237012 3.237016 -0.474028 -0.000003 343 Cu 1 5.381438 5.381436 0.237125 0.000002 344 Cu 1 5.381454 5.381454 0.237092 -0.000000 345 Cu 1 5.381652 5.381651 0.236697 0.000001 346 Cu 1 5.381356 5.381352 0.237292 0.000004 347 O 2 3.236996 3.237000 -0.473995 -0.000004 348 O 2 3.236999 3.237002 -0.474001 -0.000004 349 Cu 1 5.381342 5.381338 0.237320 0.000003 350 Cu 1 5.381524 5.381525 0.236952 -0.000001 351 Cu 1 5.381507 5.381511 0.236982 -0.000004 352 Cu 1 5.381511 5.381507 0.236983 0.000004 353 O 2 3.236991 3.236995 -0.473986 -0.000004 354 O 2 3.237011 3.237011 -0.474021 -0.000000 355 Cu 1 5.381464 5.381460 0.237076 0.000004 356 Cu 1 5.381559 5.381556 0.236885 0.000003 357 Cu 1 5.381526 5.381528 0.236946 -0.000003 358 Cu 1 5.381495 5.381494 0.237012 0.000001 359 O 2 3.237012 3.237025 -0.474037 -0.000013 360 O 2 3.237014 3.237014 -0.474028 -0.000001 361 Cu 1 5.381386 5.381381 0.237233 0.000006 362 Cu 1 5.381511 5.381516 0.236972 -0.000005 363 Cu 1 5.381591 5.381585 0.236824 0.000006 364 Cu 1 5.381414 5.381415 0.237171 -0.000002 365 O 2 3.236996 3.237003 -0.473999 -0.000006 366 O 2 3.236993 3.236993 -0.473986 -0.000000 367 Cu 1 5.381448 5.381444 0.237109 0.000004 368 Cu 1 5.381425 5.381426 0.237148 -0.000001 369 Cu 1 5.381637 5.381636 0.236727 0.000001 370 Cu 1 5.381440 5.381440 0.237119 0.000000 371 O 2 3.237004 3.237008 -0.474011 -0.000004 372 O 2 3.236992 3.236993 -0.473985 -0.000001 373 Cu 1 5.381339 5.381337 0.237324 0.000001 374 Cu 1 5.381435 5.381436 0.237129 -0.000001 375 Cu 1 5.381625 5.381622 0.236753 0.000003 376 Cu 1 5.381556 5.381553 0.236891 0.000003 377 O 2 3.236998 3.236996 -0.473994 0.000001 378 O 2 3.237002 3.237009 -0.474010 -0.000007 379 Cu 1 5.381411 5.381410 0.237179 0.000000 380 Cu 1 5.381585 5.381591 0.236825 -0.000006 381 Cu 1 5.381485 5.381481 0.237034 0.000004 382 Cu 1 5.381460 5.381451 0.237089 0.000009 383 O 2 3.237007 3.237009 -0.474016 -0.000002 384 O 2 3.236996 3.237000 -0.473996 -0.000004 # Total charge and spin 1792.000000 1792.000000 -0.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Spin moment Net charge 1 Cu 1 11.000 5.689 5.689 0.000 -0.378 2 Cu 1 11.000 5.689 5.689 0.000 -0.378 3 Cu 1 11.000 5.689 5.689 -0.000 -0.378 4 Cu 1 11.000 5.689 5.689 0.000 -0.378 5 O 2 6.000 2.622 2.622 -0.000 0.756 6 O 2 6.000 2.622 2.622 0.000 0.756 7 Cu 1 11.000 5.689 5.689 0.000 -0.378 8 Cu 1 11.000 5.689 5.689 -0.000 -0.378 9 Cu 1 11.000 5.689 5.689 -0.000 -0.378 10 Cu 1 11.000 5.689 5.689 0.000 -0.378 11 O 2 6.000 2.622 2.622 -0.000 0.756 12 O 2 6.000 2.622 2.622 -0.000 0.756 13 Cu 1 11.000 5.689 5.689 0.000 -0.378 14 Cu 1 11.000 5.689 5.689 -0.000 -0.378 15 Cu 1 11.000 5.689 5.689 -0.000 -0.378 16 Cu 1 11.000 5.689 5.689 0.000 -0.378 17 O 2 6.000 2.622 2.622 0.000 0.756 18 O 2 6.000 2.622 2.622 -0.000 0.756 19 Cu 1 11.000 5.689 5.689 0.000 -0.378 20 Cu 1 11.000 5.689 5.689 0.000 -0.378 21 Cu 1 11.000 5.689 5.689 -0.000 -0.378 22 Cu 1 11.000 5.689 5.689 0.000 -0.378 23 O 2 6.000 2.622 2.622 -0.000 0.756 24 O 2 6.000 2.622 2.622 0.000 0.756 25 Cu 1 11.000 5.689 5.689 0.000 -0.378 26 Cu 1 11.000 5.689 5.689 0.000 -0.378 27 Cu 1 11.000 5.689 5.689 -0.000 -0.378 28 Cu 1 11.000 5.689 5.689 0.000 -0.378 29 O 2 6.000 2.622 2.622 -0.000 0.756 30 O 2 6.000 2.622 2.622 0.000 0.756 31 Cu 1 11.000 5.689 5.689 0.000 -0.378 32 Cu 1 11.000 5.689 5.689 0.000 -0.378 33 Cu 1 11.000 5.689 5.689 0.000 -0.378 34 Cu 1 11.000 5.689 5.689 0.000 -0.378 35 O 2 6.000 2.622 2.622 -0.000 0.756 36 O 2 6.000 2.622 2.622 -0.000 0.756 37 Cu 1 11.000 5.689 5.689 0.000 -0.378 38 Cu 1 11.000 5.689 5.689 -0.000 -0.378 39 Cu 1 11.000 5.689 5.689 0.000 -0.378 40 Cu 1 11.000 5.689 5.689 0.000 -0.378 41 O 2 6.000 2.622 2.622 -0.000 0.756 42 O 2 6.000 2.622 2.622 -0.000 0.756 43 Cu 1 11.000 5.689 5.689 0.000 -0.378 44 Cu 1 11.000 5.689 5.689 -0.000 -0.378 45 Cu 1 11.000 5.689 5.689 -0.000 -0.378 46 Cu 1 11.000 5.689 5.689 0.000 -0.378 47 O 2 6.000 2.622 2.622 -0.000 0.756 48 O 2 6.000 2.622 2.622 -0.000 0.756 49 Cu 1 11.000 5.689 5.689 -0.000 -0.378 50 Cu 1 11.000 5.689 5.689 0.000 -0.378 51 Cu 1 11.000 5.689 5.689 0.000 -0.378 52 Cu 1 11.000 5.689 5.689 0.000 -0.378 53 O 2 6.000 2.622 2.622 -0.000 0.756 54 O 2 6.000 2.622 2.622 -0.000 0.756 55 Cu 1 11.000 5.689 5.689 0.000 -0.378 56 Cu 1 11.000 5.689 5.689 0.000 -0.378 57 Cu 1 11.000 5.689 5.689 -0.000 -0.378 58 Cu 1 11.000 5.689 5.689 -0.000 -0.378 59 O 2 6.000 2.622 2.622 -0.000 0.756 60 O 2 6.000 2.622 2.622 -0.000 0.756 61 Cu 1 11.000 5.689 5.689 0.000 -0.378 62 Cu 1 11.000 5.689 5.689 0.000 -0.378 63 Cu 1 11.000 5.689 5.689 0.000 -0.378 64 Cu 1 11.000 5.689 5.689 0.000 -0.378 65 O 2 6.000 2.622 2.622 -0.000 0.756 66 O 2 6.000 2.622 2.622 -0.000 0.756 67 Cu 1 11.000 5.689 5.689 0.000 -0.378 68 Cu 1 11.000 5.689 5.689 0.000 -0.378 69 Cu 1 11.000 5.689 5.689 0.000 -0.378 70 Cu 1 11.000 5.689 5.689 0.000 -0.378 71 O 2 6.000 2.622 2.622 -0.000 0.756 72 O 2 6.000 2.622 2.622 -0.000 0.756 73 Cu 1 11.000 5.689 5.689 0.000 -0.378 74 Cu 1 11.000 5.689 5.689 0.000 -0.378 75 Cu 1 11.000 5.689 5.689 -0.000 -0.378 76 Cu 1 11.000 5.689 5.689 0.000 -0.378 77 O 2 6.000 2.622 2.622 -0.000 0.756 78 O 2 6.000 2.622 2.622 0.000 0.756 79 Cu 1 11.000 5.689 5.689 0.000 -0.378 80 Cu 1 11.000 5.689 5.689 0.000 -0.378 81 Cu 1 11.000 5.689 5.689 -0.000 -0.378 82 Cu 1 11.000 5.689 5.689 0.000 -0.378 83 O 2 6.000 2.622 2.622 -0.000 0.756 84 O 2 6.000 2.622 2.622 -0.000 0.756 85 Cu 1 11.000 5.689 5.689 0.000 -0.378 86 Cu 1 11.000 5.689 5.689 0.000 -0.378 87 Cu 1 11.000 5.689 5.689 0.000 -0.378 88 Cu 1 11.000 5.689 5.689 0.000 -0.378 89 O 2 6.000 2.622 2.622 -0.000 0.756 90 O 2 6.000 2.622 2.622 -0.000 0.756 91 Cu 1 11.000 5.689 5.689 0.000 -0.378 92 Cu 1 11.000 5.689 5.689 0.000 -0.378 93 Cu 1 11.000 5.689 5.689 0.000 -0.378 94 Cu 1 11.000 5.689 5.689 0.000 -0.378 95 O 2 6.000 2.622 2.622 -0.000 0.756 96 O 2 6.000 2.622 2.622 -0.000 0.756 97 Cu 1 11.000 5.689 5.689 0.000 -0.378 98 Cu 1 11.000 5.689 5.689 0.000 -0.378 99 Cu 1 11.000 5.689 5.689 -0.000 -0.378 100 Cu 1 11.000 5.689 5.689 0.000 -0.378 101 O 2 6.000 2.622 2.622 -0.000 0.756 102 O 2 6.000 2.622 2.622 0.000 0.756 103 Cu 1 11.000 5.689 5.689 0.000 -0.378 104 Cu 1 11.000 5.689 5.689 0.000 -0.378 105 Cu 1 11.000 5.689 5.689 -0.000 -0.378 106 Cu 1 11.000 5.689 5.689 -0.000 -0.378 107 O 2 6.000 2.622 2.622 -0.000 0.756 108 O 2 6.000 2.622 2.622 -0.000 0.756 109 Cu 1 11.000 5.689 5.689 0.000 -0.378 110 Cu 1 11.000 5.689 5.689 -0.000 -0.378 111 Cu 1 11.000 5.689 5.689 0.000 -0.378 112 Cu 1 11.000 5.689 5.689 0.000 -0.378 113 O 2 6.000 2.622 2.622 -0.000 0.756 114 O 2 6.000 2.622 2.622 -0.000 0.756 115 Cu 1 11.000 5.689 5.689 0.000 -0.378 116 Cu 1 11.000 5.689 5.689 0.000 -0.378 117 Cu 1 11.000 5.689 5.689 -0.000 -0.378 118 Cu 1 11.000 5.689 5.689 0.000 -0.378 119 O 2 6.000 2.622 2.622 -0.000 0.756 120 O 2 6.000 2.622 2.622 -0.000 0.756 121 Cu 1 11.000 5.689 5.689 0.000 -0.378 122 Cu 1 11.000 5.689 5.689 0.000 -0.378 123 Cu 1 11.000 5.689 5.689 0.000 -0.378 124 Cu 1 11.000 5.689 5.689 0.000 -0.378 125 O 2 6.000 2.622 2.622 -0.000 0.756 126 O 2 6.000 2.622 2.622 0.000 0.756 127 Cu 1 11.000 5.689 5.689 0.000 -0.378 128 Cu 1 11.000 5.689 5.689 0.000 -0.378 129 Cu 1 11.000 5.689 5.689 0.000 -0.378 130 Cu 1 11.000 5.689 5.689 0.000 -0.378 131 O 2 6.000 2.622 2.622 -0.000 0.756 132 O 2 6.000 2.622 2.622 -0.000 0.756 133 Cu 1 11.000 5.689 5.689 0.000 -0.378 134 Cu 1 11.000 5.689 5.689 -0.000 -0.378 135 Cu 1 11.000 5.689 5.689 0.000 -0.378 136 Cu 1 11.000 5.689 5.689 -0.000 -0.378 137 O 2 6.000 2.622 2.622 0.000 0.756 138 O 2 6.000 2.622 2.622 -0.000 0.756 139 Cu 1 11.000 5.689 5.689 0.000 -0.378 140 Cu 1 11.000 5.689 5.689 0.000 -0.378 141 Cu 1 11.000 5.689 5.689 0.000 -0.378 142 Cu 1 11.000 5.689 5.689 0.000 -0.378 143 O 2 6.000 2.622 2.622 -0.000 0.756 144 O 2 6.000 2.622 2.622 -0.000 0.756 145 Cu 1 11.000 5.689 5.689 -0.000 -0.378 146 Cu 1 11.000 5.689 5.689 0.000 -0.378 147 Cu 1 11.000 5.689 5.689 -0.000 -0.378 148 Cu 1 11.000 5.689 5.689 0.000 -0.378 149 O 2 6.000 2.622 2.622 0.000 0.756 150 O 2 6.000 2.622 2.622 -0.000 0.756 151 Cu 1 11.000 5.689 5.689 0.000 -0.378 152 Cu 1 11.000 5.689 5.689 0.000 -0.378 153 Cu 1 11.000 5.689 5.689 -0.000 -0.378 154 Cu 1 11.000 5.689 5.689 0.000 -0.378 155 O 2 6.000 2.622 2.622 0.000 0.756 156 O 2 6.000 2.622 2.622 -0.000 0.756 157 Cu 1 11.000 5.689 5.689 0.000 -0.378 158 Cu 1 11.000 5.689 5.689 0.000 -0.378 159 Cu 1 11.000 5.689 5.689 0.000 -0.378 160 Cu 1 11.000 5.689 5.689 0.000 -0.378 161 O 2 6.000 2.622 2.622 -0.000 0.756 162 O 2 6.000 2.622 2.622 -0.000 0.756 163 Cu 1 11.000 5.689 5.689 -0.000 -0.378 164 Cu 1 11.000 5.689 5.689 0.000 -0.378 165 Cu 1 11.000 5.689 5.689 0.000 -0.378 166 Cu 1 11.000 5.689 5.689 0.000 -0.378 167 O 2 6.000 2.622 2.622 0.000 0.756 168 O 2 6.000 2.622 2.622 -0.000 0.756 169 Cu 1 11.000 5.689 5.689 0.000 -0.378 170 Cu 1 11.000 5.689 5.689 0.000 -0.378 171 Cu 1 11.000 5.689 5.689 -0.000 -0.378 172 Cu 1 11.000 5.689 5.689 -0.000 -0.378 173 O 2 6.000 2.622 2.622 0.000 0.756 174 O 2 6.000 2.622 2.622 -0.000 0.756 175 Cu 1 11.000 5.689 5.689 0.000 -0.378 176 Cu 1 11.000 5.689 5.689 0.000 -0.378 177 Cu 1 11.000 5.689 5.689 0.000 -0.378 178 Cu 1 11.000 5.689 5.689 0.000 -0.378 179 O 2 6.000 2.622 2.622 -0.000 0.756 180 O 2 6.000 2.622 2.622 -0.000 0.756 181 Cu 1 11.000 5.689 5.689 0.000 -0.378 182 Cu 1 11.000 5.689 5.689 0.000 -0.378 183 Cu 1 11.000 5.689 5.689 0.000 -0.378 184 Cu 1 11.000 5.689 5.689 -0.000 -0.378 185 O 2 6.000 2.622 2.622 -0.000 0.756 186 O 2 6.000 2.622 2.622 0.000 0.756 187 Cu 1 11.000 5.689 5.689 0.000 -0.378 188 Cu 1 11.000 5.689 5.689 0.000 -0.378 189 Cu 1 11.000 5.689 5.689 0.000 -0.378 190 Cu 1 11.000 5.689 5.689 -0.000 -0.378 191 O 2 6.000 2.622 2.622 -0.000 0.756 192 O 2 6.000 2.622 2.622 -0.000 0.756 193 Cu 1 11.000 5.689 5.689 0.000 -0.378 194 Cu 1 11.000 5.689 5.689 0.000 -0.378 195 Cu 1 11.000 5.689 5.689 -0.000 -0.378 196 Cu 1 11.000 5.689 5.689 -0.000 -0.378 197 O 2 6.000 2.622 2.622 -0.000 0.756 198 O 2 6.000 2.622 2.622 -0.000 0.756 199 Cu 1 11.000 5.689 5.689 0.000 -0.378 200 Cu 1 11.000 5.689 5.689 0.000 -0.378 201 Cu 1 11.000 5.689 5.689 -0.000 -0.378 202 Cu 1 11.000 5.689 5.689 0.000 -0.378 203 O 2 6.000 2.622 2.622 -0.000 0.756 204 O 2 6.000 2.622 2.622 -0.000 0.756 205 Cu 1 11.000 5.689 5.689 0.000 -0.378 206 Cu 1 11.000 5.689 5.689 -0.000 -0.378 207 Cu 1 11.000 5.689 5.689 0.000 -0.378 208 Cu 1 11.000 5.689 5.689 0.000 -0.378 209 O 2 6.000 2.622 2.622 -0.000 0.756 210 O 2 6.000 2.622 2.622 -0.000 0.756 211 Cu 1 11.000 5.689 5.689 0.000 -0.378 212 Cu 1 11.000 5.689 5.689 0.000 -0.378 213 Cu 1 11.000 5.689 5.689 -0.000 -0.378 214 Cu 1 11.000 5.689 5.689 -0.000 -0.378 215 O 2 6.000 2.622 2.622 -0.000 0.756 216 O 2 6.000 2.622 2.622 -0.000 0.756 217 Cu 1 11.000 5.689 5.689 0.000 -0.378 218 Cu 1 11.000 5.689 5.689 0.000 -0.378 219 Cu 1 11.000 5.689 5.689 0.000 -0.378 220 Cu 1 11.000 5.689 5.689 0.000 -0.378 221 O 2 6.000 2.622 2.622 -0.000 0.756 222 O 2 6.000 2.622 2.622 -0.000 0.756 223 Cu 1 11.000 5.689 5.689 0.000 -0.378 224 Cu 1 11.000 5.689 5.689 -0.000 -0.378 225 Cu 1 11.000 5.689 5.689 0.000 -0.378 226 Cu 1 11.000 5.689 5.689 0.000 -0.378 227 O 2 6.000 2.622 2.622 -0.000 0.756 228 O 2 6.000 2.622 2.622 -0.000 0.756 229 Cu 1 11.000 5.689 5.689 0.000 -0.378 230 Cu 1 11.000 5.689 5.689 0.000 -0.378 231 Cu 1 11.000 5.689 5.689 0.000 -0.378 232 Cu 1 11.000 5.689 5.689 0.000 -0.378 233 O 2 6.000 2.622 2.622 -0.000 0.756 234 O 2 6.000 2.622 2.622 0.000 0.756 235 Cu 1 11.000 5.689 5.689 -0.000 -0.378 236 Cu 1 11.000 5.689 5.689 -0.000 -0.378 237 Cu 1 11.000 5.689 5.689 0.000 -0.378 238 Cu 1 11.000 5.689 5.689 0.000 -0.378 239 O 2 6.000 2.622 2.622 -0.000 0.756 240 O 2 6.000 2.622 2.622 -0.000 0.756 241 Cu 1 11.000 5.689 5.689 0.000 -0.378 242 Cu 1 11.000 5.689 5.689 0.000 -0.378 243 Cu 1 11.000 5.689 5.689 0.000 -0.378 244 Cu 1 11.000 5.689 5.689 0.000 -0.378 245 O 2 6.000 2.622 2.622 -0.000 0.756 246 O 2 6.000 2.622 2.622 -0.000 0.756 247 Cu 1 11.000 5.689 5.689 0.000 -0.378 248 Cu 1 11.000 5.689 5.689 -0.000 -0.378 249 Cu 1 11.000 5.689 5.689 0.000 -0.378 250 Cu 1 11.000 5.689 5.689 0.000 -0.378 251 O 2 6.000 2.622 2.622 -0.000 0.756 252 O 2 6.000 2.622 2.622 -0.000 0.756 253 Cu 1 11.000 5.689 5.689 0.000 -0.378 254 Cu 1 11.000 5.689 5.689 0.000 -0.378 255 Cu 1 11.000 5.689 5.689 -0.000 -0.378 256 Cu 1 11.000 5.689 5.689 0.000 -0.378 257 O 2 6.000 2.622 2.622 -0.000 0.756 258 O 2 6.000 2.622 2.622 -0.000 0.756 259 Cu 1 11.000 5.689 5.689 0.000 -0.378 260 Cu 1 11.000 5.689 5.689 -0.000 -0.378 261 Cu 1 11.000 5.689 5.689 0.000 -0.378 262 Cu 1 11.000 5.689 5.689 -0.000 -0.378 263 O 2 6.000 2.622 2.622 -0.000 0.756 264 O 2 6.000 2.622 2.622 0.000 0.756 265 Cu 1 11.000 5.689 5.689 0.000 -0.378 266 Cu 1 11.000 5.689 5.689 0.000 -0.378 267 Cu 1 11.000 5.689 5.689 0.000 -0.378 268 Cu 1 11.000 5.689 5.689 -0.000 -0.378 269 O 2 6.000 2.622 2.622 -0.000 0.756 270 O 2 6.000 2.622 2.622 -0.000 0.756 271 Cu 1 11.000 5.689 5.689 0.000 -0.378 272 Cu 1 11.000 5.689 5.689 0.000 -0.378 273 Cu 1 11.000 5.689 5.689 0.000 -0.378 274 Cu 1 11.000 5.689 5.689 0.000 -0.378 275 O 2 6.000 2.622 2.622 -0.000 0.756 276 O 2 6.000 2.622 2.622 -0.000 0.756 277 Cu 1 11.000 5.689 5.689 -0.000 -0.378 278 Cu 1 11.000 5.689 5.689 -0.000 -0.378 279 Cu 1 11.000 5.689 5.689 0.000 -0.378 280 Cu 1 11.000 5.689 5.689 -0.000 -0.378 281 O 2 6.000 2.622 2.622 -0.000 0.756 282 O 2 6.000 2.622 2.622 -0.000 0.756 283 Cu 1 11.000 5.689 5.689 0.000 -0.378 284 Cu 1 11.000 5.689 5.689 0.000 -0.378 285 Cu 1 11.000 5.689 5.689 0.000 -0.378 286 Cu 1 11.000 5.689 5.689 -0.000 -0.378 287 O 2 6.000 2.622 2.622 -0.000 0.756 288 O 2 6.000 2.622 2.622 -0.000 0.756 289 Cu 1 11.000 5.689 5.689 0.000 -0.378 290 Cu 1 11.000 5.689 5.689 0.000 -0.378 291 Cu 1 11.000 5.689 5.689 -0.000 -0.378 292 Cu 1 11.000 5.689 5.689 0.000 -0.378 293 O 2 6.000 2.622 2.622 -0.000 0.756 294 O 2 6.000 2.622 2.622 -0.000 0.756 295 Cu 1 11.000 5.689 5.689 0.000 -0.378 296 Cu 1 11.000 5.689 5.689 0.000 -0.378 297 Cu 1 11.000 5.689 5.689 -0.000 -0.378 298 Cu 1 11.000 5.689 5.689 0.000 -0.378 299 O 2 6.000 2.622 2.622 0.000 0.756 300 O 2 6.000 2.622 2.622 -0.000 0.756 301 Cu 1 11.000 5.689 5.689 0.000 -0.378 302 Cu 1 11.000 5.689 5.689 -0.000 -0.378 303 Cu 1 11.000 5.689 5.689 -0.000 -0.378 304 Cu 1 11.000 5.689 5.689 0.000 -0.378 305 O 2 6.000 2.622 2.622 -0.000 0.756 306 O 2 6.000 2.622 2.622 -0.000 0.756 307 Cu 1 11.000 5.689 5.689 0.000 -0.378 308 Cu 1 11.000 5.689 5.689 0.000 -0.378 309 Cu 1 11.000 5.689 5.689 -0.000 -0.378 310 Cu 1 11.000 5.689 5.689 0.000 -0.378 311 O 2 6.000 2.622 2.622 0.000 0.756 312 O 2 6.000 2.622 2.622 -0.000 0.756 313 Cu 1 11.000 5.689 5.689 0.000 -0.378 314 Cu 1 11.000 5.689 5.689 0.000 -0.378 315 Cu 1 11.000 5.689 5.689 -0.000 -0.378 316 Cu 1 11.000 5.689 5.689 0.000 -0.378 317 O 2 6.000 2.622 2.622 -0.000 0.756 318 O 2 6.000 2.622 2.622 -0.000 0.756 319 Cu 1 11.000 5.689 5.689 0.000 -0.378 320 Cu 1 11.000 5.689 5.689 0.000 -0.378 321 Cu 1 11.000 5.689 5.689 -0.000 -0.378 322 Cu 1 11.000 5.689 5.689 0.000 -0.378 323 O 2 6.000 2.622 2.622 0.000 0.756 324 O 2 6.000 2.622 2.622 -0.000 0.756 325 Cu 1 11.000 5.689 5.689 0.000 -0.378 326 Cu 1 11.000 5.689 5.689 -0.000 -0.378 327 Cu 1 11.000 5.689 5.689 0.000 -0.378 328 Cu 1 11.000 5.689 5.689 0.000 -0.378 329 O 2 6.000 2.622 2.622 -0.000 0.756 330 O 2 6.000 2.622 2.622 0.000 0.756 331 Cu 1 11.000 5.689 5.689 -0.000 -0.378 332 Cu 1 11.000 5.689 5.689 -0.000 -0.378 333 Cu 1 11.000 5.689 5.689 -0.000 -0.378 334 Cu 1 11.000 5.689 5.689 0.000 -0.378 335 O 2 6.000 2.622 2.622 -0.000 0.756 336 O 2 6.000 2.622 2.622 -0.000 0.756 337 Cu 1 11.000 5.689 5.689 -0.000 -0.378 338 Cu 1 11.000 5.689 5.689 0.000 -0.378 339 Cu 1 11.000 5.689 5.689 0.000 -0.378 340 Cu 1 11.000 5.689 5.689 0.000 -0.378 341 O 2 6.000 2.622 2.622 -0.000 0.756 342 O 2 6.000 2.622 2.622 -0.000 0.756 343 Cu 1 11.000 5.689 5.689 0.000 -0.378 344 Cu 1 11.000 5.689 5.689 0.000 -0.378 345 Cu 1 11.000 5.689 5.689 0.000 -0.378 346 Cu 1 11.000 5.689 5.689 -0.000 -0.378 347 O 2 6.000 2.622 2.622 -0.000 0.756 348 O 2 6.000 2.622 2.622 -0.000 0.756 349 Cu 1 11.000 5.689 5.689 0.000 -0.378 350 Cu 1 11.000 5.689 5.689 0.000 -0.378 351 Cu 1 11.000 5.689 5.689 0.000 -0.378 352 Cu 1 11.000 5.689 5.689 0.000 -0.378 353 O 2 6.000 2.622 2.622 -0.000 0.756 354 O 2 6.000 2.622 2.622 0.000 0.756 355 Cu 1 11.000 5.689 5.689 -0.000 -0.378 356 Cu 1 11.000 5.689 5.689 0.000 -0.378 357 Cu 1 11.000 5.689 5.689 0.000 -0.378 358 Cu 1 11.000 5.689 5.689 0.000 -0.378 359 O 2 6.000 2.622 2.622 -0.000 0.756 360 O 2 6.000 2.622 2.622 -0.000 0.756 361 Cu 1 11.000 5.689 5.689 -0.000 -0.378 362 Cu 1 11.000 5.689 5.689 0.000 -0.378 363 Cu 1 11.000 5.689 5.689 -0.000 -0.378 364 Cu 1 11.000 5.689 5.689 0.000 -0.378 365 O 2 6.000 2.622 2.622 -0.000 0.756 366 O 2 6.000 2.622 2.622 0.000 0.756 367 Cu 1 11.000 5.689 5.689 0.000 -0.378 368 Cu 1 11.000 5.689 5.689 0.000 -0.378 369 Cu 1 11.000 5.689 5.689 0.000 -0.378 370 Cu 1 11.000 5.689 5.689 0.000 -0.378 371 O 2 6.000 2.622 2.622 -0.000 0.756 372 O 2 6.000 2.622 2.622 -0.000 0.756 373 Cu 1 11.000 5.689 5.689 0.000 -0.378 374 Cu 1 11.000 5.689 5.689 0.000 -0.378 375 Cu 1 11.000 5.689 5.689 0.000 -0.378 376 Cu 1 11.000 5.689 5.689 0.000 -0.378 377 O 2 6.000 2.622 2.622 0.000 0.756 378 O 2 6.000 2.622 2.622 -0.000 0.756 379 Cu 1 11.000 5.689 5.689 0.000 -0.378 380 Cu 1 11.000 5.689 5.689 0.000 -0.378 381 Cu 1 11.000 5.689 5.689 0.000 -0.378 382 Cu 1 11.000 5.689 5.689 0.000 -0.378 383 O 2 6.000 2.622 2.622 -0.000 0.756 384 O 2 6.000 2.622 2.622 -0.000 0.756 Total Charge 0.000 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -14340.609272247962508 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 13 x 32 x 32 3053453312 0.0% 100.0% 0.0% flops 25 x 32 x 32 11744051200 0.0% 100.0% 0.0% flops 13 x 13 x 96 412676259840 0.0% 100.0% 0.0% flops 13 x 13 x 64 550235013120 0.0% 100.0% 0.0% flops 984 x 128 x 340 1370357760000 100.0% 0.0% 0.0% flops 984 x 128 x 352 1418723328000 100.0% 0.0% 0.0% flops 984 x 128 x 96 1485790248960 100.0% 0.0% 0.0% flops 984 x 128 x 64 1981053665280 100.0% 0.0% 0.0% flops 984 x 128 x 328 2115187507200 100.0% 0.0% 0.0% flops 1020 x 128 x 340 2840985600000 100.0% 0.0% 0.0% flops 1020 x 128 x 352 2941255680000 100.0% 0.0% 0.0% flops 1020 x 128 x 96 3080296857600 100.0% 0.0% 0.0% flops 13 x 25 x 96 3174432768000 0.0% 100.0% 0.0% flops 25 x 13 x 96 3174432768000 0.0% 100.0% 0.0% flops 984 x 160 x 340 3425894400000 100.0% 0.0% 0.0% flops 984 x 160 x 352 3546808320000 100.0% 0.0% 0.0% flops 984 x 160 x 96 3714475622400 100.0% 0.0% 0.0% flops 1020 x 128 x 64 4107062476800 100.0% 0.0% 0.0% flops 224 x 128 x 96 4151756980224 100.0% 0.0% 0.0% flops 13 x 25 x 64 4232577024000 0.0% 100.0% 0.0% flops 25 x 13 x 64 4232577024000 0.0% 100.0% 0.0% flops 13 x 32 x 13 4235724193792 0.0% 100.0% 0.0% flops 1020 x 128 x 328 4385144832000 100.0% 0.0% 0.0% flops 224 x 128 x 340 4841485107200 100.0% 0.0% 0.0% flops 984 x 160 x 64 4952634163200 100.0% 0.0% 0.0% flops 224 x 128 x 352 5012361052160 100.0% 0.0% 0.0% flops 984 x 160 x 328 5287968768000 100.0% 0.0% 0.0% flops 224 x 128 x 64 5535675973632 0.0% 100.0% 0.0% flops 1008 x 128 x 340 7018905600000 100.0% 0.0% 0.0% flops 1020 x 160 x 340 7102464000000 100.0% 0.0% 0.0% flops 1008 x 128 x 352 7266631680000 100.0% 0.0% 0.0% flops 1020 x 160 x 352 7353139200000 100.0% 0.0% 0.0% flops 224 x 128 x 328 7472974659584 100.0% 0.0% 0.0% flops 1008 x 128 x 96 7610145177600 100.0% 0.0% 0.0% flops 1020 x 160 x 96 7700742144000 100.0% 0.0% 0.0% flops 1008 x 128 x 64 10146860236800 100.0% 0.0% 0.0% flops 1020 x 160 x 64 10267656192000 100.0% 0.0% 0.0% flops 224 x 160 x 96 10379392450560 100.0% 0.0% 0.0% flops 1008 x 128 x 328 10833887232000 100.0% 0.0% 0.0% flops 1020 x 160 x 328 10962862080000 100.0% 0.0% 0.0% flops 224 x 160 x 340 12103712768000 100.0% 0.0% 0.0% flops 224 x 160 x 352 12530902630400 100.0% 0.0% 0.0% flops 25 x 25 x 96 13074186240000 0.0% 100.0% 0.0% flops 224 x 160 x 64 13839189934080 100.0% 0.0% 0.0% flops 25 x 25 x 64 17432248320000 0.0% 100.0% 0.0% flops 1008 x 160 x 340 17547264000000 100.0% 0.0% 0.0% flops 1008 x 160 x 352 18166579200000 100.0% 0.0% 0.0% flops 224 x 160 x 328 18682436648960 100.0% 0.0% 0.0% flops 1008 x 160 x 96 19025362944000 100.0% 0.0% 0.0% flops 1008 x 160 x 64 25367150592000 100.0% 0.0% 0.0% flops 1008 x 160 x 328 27084718080000 100.0% 0.0% 0.0% flops 13 x 32 x 25 33134739456000 0.0% 100.0% 0.0% flops 25 x 32 x 13 33134739456000 0.0% 100.0% 0.0% flops 25 x 32 x 25 135937392640000 0.0% 100.0% 0.0% flops inhomo. stacks 77030875987968 100.0% 0.0% 0.0% flops total 664.429530E+12 61.1% 38.9% 0.0% flops max/rank 7.480181E+12 61.9% 38.1% 0.0% matmuls inhomo. stacks 1354752 100.0% 0.0% 0.0% matmuls total 7663301120 0.2% 99.8% 0.0% number of processed stacks 31711080 47.7% 52.3% 0.0% average stack size 1.0 461.0 0.0 marketing flops 714.121394E+12 ------------------------------------------------------------------------------- # multiplications 8590 max memory usage/rank 1.680122E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 45355200 MPI messages size (bytes): total size 21.509345E+12 min size 0.000000E+00 max size 3.166080E+06 average size 474.242094E+03 MPI breakdown and total messages size (bytes): size <= 128 130944 0 128 < size <= 8192 0 0 8192 < size <= 32768 4224 80740352 32768 < size <= 131072 19563456 1850811088896 131072 < size <= 4194304 25656576 19660662765568 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of *** *** MPI ranks might lead to poor performance. *** *** Used ranks: 96 *** *** Suggested: 100 196 *** ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 1604 ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 1127040 cutoff [a.u.] 200.00 count for grid 2: 764032 cutoff [a.u.] 66.67 count for grid 3: 570752 cutoff [a.u.] 22.22 count for grid 4: 621184 cutoff [a.u.] 7.41 total gridlevel count : 3083008 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 569 MP_Bcast 15224 24427. MP_Allreduce 89711 429. MP_Sync 326 MP_Alltoall 39764 971123. MP_SendRecv 2660 8813. MP_ISendRecv 151620 18752. MP_Wait 1169290 MP_comm_split 298 MP_ISend 1061658 228806. MP_IRecv 1055360 229921. MP_Recv 1646 1832383. MP_Memory 814474 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 6.1, the CP2K developers group (2018). CP2K is freely available from https://www.cp2k.org/ . Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. http://dx.doi.org/10.1002/9781118670712.ch8 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. http://dx.doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. http://dx.doi.org/10.1002/wcms.1159 Grimme, S; Ehrlich, S; Goerigk, L. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). Effect of the damping function in dispersion corrected density functional theory. http://dx.doi.org/10.1002/jcc.21759 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. http://dx.doi.org/10.1063/1.3382344 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. http://dx.doi.org/10.1063/1.2770708 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. http://dx.doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. http://dx.doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. http://dx.doi.org/10.1109/JPROC.2004.840301 Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. http://dx.doi.org/10.1002/jcc.10385 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. http://dx.doi.org/10.1063/1.1543154 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. http://dx.doi.org/10.1103/PhysRevB.58.3641 Dudarev, SL; Botton, GA; Savrasov, SY; Humphreys, CJ; Sutton, AP. PHYSICAL REVIEW B, 57 (3), 1505-1509 (1998). Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study. http://dx.doi.org/10.1103/PhysRevB.57.1505 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. http://dx.doi.org/10.1080/002689797170220 Dudarev, SL; Manh, DN; Sutton, AP. PHILOSOPHICAL MAGAZINE B, 75 (5), 613-628 (1997). Effect of Mott-Hubbard correlations on the electronic structure and structural stability of uranium dioxide. http://dx.doi.org/10.1080/13642819708202343 Perdew, JP; Burke, K; Ernzerhof, M. PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). Generalized gradient approximation made simple. http://dx.doi.org/10.1103/PhysRevLett.77.3865 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. http://dx.doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.244 0.437 3565.206 3565.767 cp_cell_opt 1 2.0 0.011 0.039 3563.183 3563.725 geoopt_bfgs 1 3.0 0.063 0.220 3563.172 3563.723 cp_eval_at 8 4.0 0.029 0.136 3560.085 3560.665 qs_energies 8 5.9 0.044 0.166 3433.745 3434.303 qs_forces 7 5.0 0.022 0.088 3399.685 3400.215 scf_env_do_scf 8 6.9 0.013 0.071 3324.103 3324.622 scf_env_do_scf_inner_loop 192 8.0 0.031 0.171 2877.709 2878.916 dbcsr_multiply_generic 8590 14.1 0.629 0.705 1464.917 1479.555 qs_scf_new_mos 192 9.0 0.002 0.005 1419.182 1425.081 qs_scf_loop_do_ot 192 10.0 0.005 0.021 1419.180 1425.078 ot_scf_mini 192 11.0 0.016 0.037 1336.479 1340.636 multiply_cannon 8590 15.1 3.030 3.414 1283.979 1333.296 multiply_cannon_multrec 206160 16.1 1036.573 1126.972 1036.643 1127.042 rebuild_ks_matrix 199 9.9 0.001 0.002 1004.794 1008.442 qs_ks_build_kohn_sham_matrix 199 10.9 0.100 0.304 1004.793 1008.440 qs_ks_update_qs_env 200 9.0 0.003 0.006 916.398 919.925 ot_mini 192 12.0 0.004 0.011 847.664 853.076 sum_up_and_integrate 199 11.9 0.442 0.639 733.707 734.290 integrate_v_rspace 398 12.9 630.863 639.466 733.263 733.781 qs_rho_update_rho 200 9.0 0.004 0.012 604.962 606.287 calculate_rho_elec 400 10.0 487.763 497.610 604.959 606.286 mp_waitall_1 1120240 17.1 286.156 448.926 286.156 448.926 init_scf_loop 8 7.9 0.005 0.033 444.923 444.993 qs_ot_get_derivative 384 13.0 0.006 0.018 437.351 440.153 apply_preconditioner_dbcsr 400 14.0 0.004 0.014 406.775 415.507 apply_all 400 15.0 0.307 0.336 406.771 415.506 ot_diis_step 192 13.0 0.046 0.122 407.292 407.360 prepare_preconditioner 8 8.9 0.000 0.001 397.708 398.259 make_preconditioner 16 9.9 0.012 0.047 376.127 376.251 make_full_all 16 10.9 0.011 0.012 354.239 354.308 cp_fm_syevd 314 14.4 0.004 0.006 346.932 347.227 cp_fm_syevd_base 314 15.2 236.518 343.186 236.518 343.186 multiply_cannon_metrocomm3 103080 16.1 0.380 0.456 133.586 329.652 qs_ot_get_p 400 11.9 0.009 0.025 241.089 251.324 qs_ot_get_derivative_diag 253 14.0 0.009 0.011 208.958 211.270 qs_ot_p2m_diag 260 13.0 0.961 1.084 171.704 172.261 cp_dbcsr_syevd 292 13.7 0.041 0.067 169.668 169.978 cp_fm_redistribute_end 314 15.4 108.248 161.971 108.531 162.062 mp_sum_l 41181 15.2 78.279 140.370 78.279 140.370 pw_transfer 6983 13.6 0.770 0.919 138.118 139.942 fft_wrap_pw1pw2 6585 14.7 0.087 0.102 136.913 138.702 multiply_cannon_metrocomm1 103080 16.1 0.487 0.598 83.627 136.399 fft_wrap_pw1pw2_200 4191 15.8 4.882 5.268 127.997 130.574 fft3d_ps 6585 16.7 25.562 30.446 122.715 124.854 mp_alltoall_d11v 7051 15.6 102.040 109.574 102.040 109.574 qs_ot_get_orbitals 384 12.0 0.002 0.003 93.932 95.438 make_m2s 17180 15.1 0.730 0.802 91.244 94.475 qs_ot_get_derivative_taylor 131 13.9 0.005 0.006 91.718 92.334 qs_vxc_create 199 11.9 0.058 0.226 92.014 92.269 xc_vxc_pw_create 199 12.9 3.822 4.662 91.956 92.265 mp_alltoall_z22v 6585 18.7 88.083 91.887 88.083 91.887 qs_ks_update_qs_env_forces 7 6.0 0.000 0.000 89.664 89.836 density_rs2pw 400 11.0 0.022 0.034 82.502 89.296 rs_distribute_matrix 812 12.4 3.454 5.019 81.992 88.949 calculate_dm_sparse 400 10.9 0.003 0.003 86.239 88.459 make_images 17180 16.1 1.256 1.312 81.148 83.929 rs_pw_transfer 3231 13.4 0.052 0.081 73.011 80.387 init_scf_run 8 6.9 0.000 0.007 76.654 76.668 scf_env_initial_rho_setup 8 7.9 0.005 0.019 76.653 76.668 ------------------------------------------------------------------------------- The number of warnings for this run is : 3 -------------------------------------------------------------------------------