From 887be8db6595ce30da498a41550f90ea42c15d2c Mon Sep 17 00:00:00 2001 From: ndaelman-hu <107392603+ndaelman-hu@users.noreply.github.com> Date: Wed, 21 Feb 2024 13:55:34 +0100 Subject: [PATCH] 198 cp2k fatal error getting atomic numbers (#200) * Update section header capture of `atomic coordinates` to also cover v2023.1 (+ add tests) * Make element symbol to atomic number more robust. --------- Co-authored-by: nathan.daelman@physik.hu-berlin.de --- electronicparsers/cp2k/parser.py | 26 +- .../Defect_level_D_mode.548022.out | 44581 ++++++++++++++++ .../data/cp2k/version_2023_1/Energy_calc.inp | 93 + tests/data/cp2k/version_2023_1/run.slurm | 37 + tests/data/cp2k/version_2023_1/supercell.xyz | 433 + tests/test_cp2kparser.py | 24 + 6 files changed, 45183 insertions(+), 11 deletions(-) create mode 100644 tests/data/cp2k/version_2023_1/Defect_level_D_mode.548022.out create mode 100644 tests/data/cp2k/version_2023_1/Energy_calc.inp create mode 100644 tests/data/cp2k/version_2023_1/run.slurm create mode 100644 tests/data/cp2k/version_2023_1/supercell.xyz diff --git a/electronicparsers/cp2k/parser.py b/electronicparsers/cp2k/parser.py index c962171d..bb924cd5 100644 --- a/electronicparsers/cp2k/parser.py +++ b/electronicparsers/cp2k/parser.py @@ -17,6 +17,7 @@ # limitations under the License. # import os +from typing import Optional import numpy as np import logging import re @@ -456,11 +457,11 @@ def str_to_program(val_in): def str_to_atomic_coordinates(val_in): val = [v.split() for v in val_in.split("\n")] - lengthunit = val[0][0].lower() + length_unit = val[0][0].lower() val = np.transpose(np.array([v for v in val if len(v) == 9])) labels = val[2] positions = np.transpose(np.array(val[4:7], dtype=float)) * resolve_unit( - lengthunit + length_unit ) atomic_numbers = { element: int(val[3][n]) for n, element in enumerate(val[2]) @@ -814,10 +815,10 @@ def str_to_information(val_in): ), Quantity( "atomic_coordinates", - r" ATOMIC COORDINATES IN (angstrom[\s\S]+?)\n\n\n", + r"(?i) atomic coordinates(?: in) (angstrom[\s\S]+?)\n\n\n", convert=False, str_operation=str_to_atomic_coordinates, - ), + ), # TODO: if we always capture angstrom, then no need to extract the units... Quantity( "scf_parameters", r" SCF PARAMETERS([\s\S]+?)\*{79}", @@ -1147,13 +1148,16 @@ def _normalize_filename(self, filename): filename = project_name return filename - def get_atomic_number(self, element): - atomic_numbers = ( - self.out_parser.get(self._calculation_type, {}) - .get("atomic_coordinates") - .atomic_numbers - ) - return atomic_numbers.get(element, 0) + def get_atomic_number(self, element: str) -> Optional[int]: + """Convert the element symbol to its corresponding atomic number. + + Dependencies: + - ase.data.atomic_numbers + """ # TODO: migrate responsilbity to section normalizer + + if match := re.match(r"([A-Z][a-z]?)", element): + return ase.data.atomic_numbers.get(match.group(1), None) + return None def get_ensemble_type(self, frame): if self.sampling_method != "molecular_dynamics": diff --git a/tests/data/cp2k/version_2023_1/Defect_level_D_mode.548022.out b/tests/data/cp2k/version_2023_1/Defect_level_D_mode.548022.out new file mode 100644 index 00000000..d146be5d --- /dev/null +++ b/tests/data/cp2k/version_2023_1/Defect_level_D_mode.548022.out @@ -0,0 +1,44581 @@ +### Starting TaskPrologue of job 548022 on f0233 at Wed Apr 26 10:50:08 CEST 2023 +# SLURM_JOB_NODELIST=f[0233,0240,0245] +# SLURM_JOB_NUM_NODES=3 +# SLURM_NTASKS=216 +# SLURM_NPROCS=216 +# SLURM_TASKS_PER_NODE=72(x3) +# SLURM_JOB_CPUS_PER_NODE=72(x3) +# SLURM_EXPORT_ENV=NONE +Running on cores 0-71 with governor powersave +### Finished TaskPrologue + DBCSR| CPU Multiplication driver XSMM (U) + DBCSR| Multrec recursion limit 512 (U) + DBCSR| Multiplication stack size 1000 (D) + DBCSR| Maximum elements for images UNLIMITED (U) + DBCSR| Multiplicative factor virtual images 1 (U) + DBCSR| Use multiplication densification T (D) + DBCSR| Multiplication size stacks 3 (U) + DBCSR| Use memory pool for CPU allocation F (U) + DBCSR| Number of 3D layers SINGLE (U) + DBCSR| Use MPI memory allocation F (U) + DBCSR| Use RMA algorithm F (U) + DBCSR| Use Communication thread T (U) + DBCSR| Communication thread load 87 (D) + DBCSR| MPI: My process id 0 + DBCSR| MPI: Number of processes 216 + DBCSR| OMP: Current number of threads 1 + DBCSR| OMP: Max number of threads 1 + DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) + + + **** **** ****** ** PROGRAM STARTED AT 2023-04-26 10:50:13.688 + ***** ** *** *** ** PROGRAM STARTED ON f0233.nhr.fau.de + ** **** ****** PROGRAM STARTED BY b165da13 + ***** ** ** ** ** PROGRAM PROCESS ID 3008059 + **** ** ******* ** PROGRAM STARTED IN /home/atuin/b165da/b165da13/74_rerun_ + 70_with_new_shifts/10_shift=-01.0pm + + CP2K| version string: CP2K version 2023.1 (Development Version) + CP2K| source code revision number: git:add1d78 + CP2K| cp2kflags: omp libint fftw3 libxc parallel mpi_f08 scalapack cosma xsmm p + CP2K| lumed2 spglib mkl libvdwxc + CP2K| is freely available from https://www.cp2k.org/ + CP2K| Program compiled at Wed Feb 1 22:16:35 CET 2023 + CP2K| Program compiled on fritz2.nhr.fau.de + CP2K| Program compiled for local + CP2K| Data directory path /home/atuin/b165da/b165da10/01_CP2K_compilations/0 + CP2K| Input file name Energy_calc.inp + + GLOBAL| Force Environment number 1 + GLOBAL| Basis set file name BASIS_MOLOPT + GLOBAL| Potential file name GTH_POTENTIALS + GLOBAL| MM Potential file name MM_POTENTIAL + GLOBAL| Coordinate file name supercell.xyz + GLOBAL| Method name CP2K + GLOBAL| Project name Energy_defect_shifted + GLOBAL| Run type ENERGY + GLOBAL| FFT library FFTW3 + GLOBAL| Diagonalization library ScaLAPACK + GLOBAL| DGEMM library BLAS + GLOBAL| Orthonormality check for eigenvectors DISABLED + GLOBAL| Matrix multiplication library COSMA + GLOBAL| All-to-all communication in single precision F + GLOBAL| FFTs using library dependent lengths T + GLOBAL| Grid backend AUTO + GLOBAL| Global print level MEDIUM + GLOBAL| MPI I/O enabled T + GLOBAL| Total number of message passing processes 216 + GLOBAL| Number of threads for this process 1 + GLOBAL| This output is from process 0 + GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default + GLOBAL| CPU model name Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + GLOBAL| CPUID 1003 + + MEMORY| system memory details [Kb] + MEMORY| rank 0 min max average + MEMORY| MemTotal 263795712 263795712 263795744 263795722 + MEMORY| MemFree 232432860 232432860 239050184 236090778 + MEMORY| Buffers 3528 3528 3740 3656 + MEMORY| Cached 2946756 2883004 2946756 2915902 + MEMORY| Slab 8504364 2500820 8504364 5069877 + MEMORY| SReclaimable 144760 127992 144760 134314 + MEMORY| MemLikelyFree 235527904 235527904 242064920 239144652 + + + *** 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]: 54950.209632 + CELL_TOP| Vector a [angstrom 39.828 0.000 0.000 |a| = 39.828079 + CELL_TOP| Vector b [angstrom -19.914 34.492 0.000 |b| = 39.828079 + CELL_TOP| Vector c [angstrom 0.000 0.000 40.000 |c| = 40.000000 + CELL_TOP| Angle (b,c), alpha [degree]: 90.000000 + CELL_TOP| Angle (a,c), beta [degree]: 90.000000 + CELL_TOP| Angle (a,b), gamma [degree]: 120.000000 + CELL_TOP| Numerically orthorhombic: NO + CELL_TOP| Periodicity XY + + GENERATE| Preliminary Number of Bonds generated: 0 + GENERATE| Achieved consistency in connectivity generation. + + CELL| Volume [angstrom^3]: 54950.209632 + CELL| Vector a [angstrom]: 39.828 0.000 0.000 |a| = 39.828079 + CELL| Vector b [angstrom]: -19.914 34.492 0.000 |b| = 39.828079 + CELL| Vector c [angstrom]: 0.000 0.000 40.000 |c| = 40.000000 + CELL| Angle (b,c), alpha [degree]: 90.000000 + CELL| Angle (a,c), beta [degree]: 90.000000 + CELL| Angle (a,b), gamma [degree]: 120.000000 + CELL| Numerically orthorhombic: NO + CELL| Periodicity XY + + CELL_REF| Volume [angstrom^3]: 54950.209632 + CELL_REF| Vector a [angstrom 39.828 0.000 0.000 |a| = 39.828079 + CELL_REF| Vector b [angstrom -19.914 34.492 0.000 |b| = 39.828079 + CELL_REF| Vector c [angstrom 0.000 0.000 40.000 |c| = 40.000000 + CELL_REF| Angle (b,c), alpha [degree]: 90.000000 + CELL_REF| Angle (a,c), beta [degree]: 90.000000 + CELL_REF| Angle (a,b), gamma [degree]: 120.000000 + CELL_REF| Numerically orthorhombic: NO + CELL_REF| Periodicity XY + + ******************************************************************************* + ******************************************************************************* + ** ** + ** ##### ## ## ** + ** ## ## ## ## ## ** + ** ## ## ## ###### ** + ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** + ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** + ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** + ** ## ### ## ## ## ## ## ## ## ## ## ## ** + ** ####### ##### ## ##### ## ## #### ## ##### ## ** + ** ## ## ** + ** ** + ** ... make the atoms dance ** + ** ** + ** Copyright (C) by CP2K developers group (2000-2023) ** + ** J. Chem. Phys. 152, 194103 (2020) ** + ** ** + ******************************************************************************* + + DFT| Spin restricted Kohn-Sham (RKS) calculation RKS + DFT| Multiplicity 1 + DFT| Number of spin states 1 + 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 + + FUNCTIONAL| PBE: + FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, + FUNCTIONAL| pp. 3865-3868, (1996){spin unpolarized} + + 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: GAPW + 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.]: 50.0 + QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 + QS| eps_filter_matrix: 0.0E+00 + QS| eps_core_charge: 1.0E-12 + QS| eps_rho_gspace: 1.0E-10 + QS| eps_rho_rspace: 1.0E-10 + QS| eps_gvg_rspace: 1.0E-05 + QS| eps_ppl: 1.0E-02 + QS| eps_ppnl: 1.0E-07 + QS| GAPW| One center basis from orbital basis primitives + QS| GAPW| eps_fit: 1.0E-04 + QS| GAPW| eps_iso: 1.0E-12 + QS| GAPW| eps_svd: 1.0E-08 + QS| GAPW| eps_cpc: 1.0E-10 + QS| GAPW| atom-r-grid: quadrature: GC_LOG + QS| GAPW| atom-s-grid: max l : 6 + QS| GAPW| max_l_rho0 : 2 + QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO + QS| GAPW| The NOT PAW atoms are treated fully GPW + + + ATOMIC KIND INFORMATION + + 1. Atomic kind: Se Number of atoms: 287 + + Orbital Basis Set TZVP-MOLOPT-PBE-GTH-q6 + + Number of orbital shell sets: 1 + Number of orbital shells: 7 + Number of primitive Cartesian functions: 4 + Number of Cartesian basis functions: 18 + Number of spherical basis functions: 17 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 1.243062 0.540839 + 1.079560 -0.447599 + 0.277731 -0.098965 + 0.091127 -0.080902 + + 1 2 3s 1.243062 0.602966 + 1.079560 -0.320384 + 0.277731 -0.191424 + 0.091127 0.167488 + + 1 3 4s 1.243062 -0.314935 + 1.079560 -0.699877 + 0.277731 0.142793 + 0.091127 0.020344 + + 1 4 3px 1.243062 0.251032 + 1.079560 -0.255526 + 0.277731 -0.071668 + 0.091127 -0.056825 + 1 4 3py 1.243062 0.251032 + 1.079560 -0.255526 + 0.277731 -0.071668 + 0.091127 -0.056825 + 1 4 3pz 1.243062 0.251032 + 1.079560 -0.255526 + 0.277731 -0.071668 + 0.091127 -0.056825 + + 1 5 4px 1.243062 3.544875 + 1.079560 -3.177395 + 0.277731 -0.307442 + 0.091127 0.076275 + 1 5 4py 1.243062 3.544875 + 1.079560 -3.177395 + 0.277731 -0.307442 + 0.091127 0.076275 + 1 5 4pz 1.243062 3.544875 + 1.079560 -3.177395 + 0.277731 -0.307442 + 0.091127 0.076275 + + 1 6 5px 1.243062 0.552375 + 1.079560 -0.864726 + 0.277731 0.378517 + 0.091127 -0.017839 + 1 6 5py 1.243062 0.552375 + 1.079560 -0.864726 + 0.277731 0.378517 + 0.091127 -0.017839 + 1 6 5pz 1.243062 0.552375 + 1.079560 -0.864726 + 0.277731 0.378517 + 0.091127 -0.017839 + + 1 7 4dx2 1.243062 0.909796 + 1.079560 -1.009206 + 0.277731 -0.142210 + 0.091127 -0.003197 + 1 7 4dxy 1.243062 1.575812 + 1.079560 -1.747996 + 0.277731 -0.246314 + 0.091127 -0.005537 + 1 7 4dxz 1.243062 1.575812 + 1.079560 -1.747996 + 0.277731 -0.246314 + 0.091127 -0.005537 + 1 7 4dy2 1.243062 0.909796 + 1.079560 -1.009206 + 0.277731 -0.142210 + 0.091127 -0.003197 + 1 7 4dyz 1.243062 1.575812 + 1.079560 -1.747996 + 0.277731 -0.246314 + 0.091127 -0.005537 + 1 7 4dz2 1.243062 0.909796 + 1.079560 -1.009206 + 0.277731 -0.142210 + 0.091127 -0.003197 + + Atomic covalent radius [Angstrom]: 1.160 + + Atomic van der Waals radius [Angstrom]: 1.900 + + 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: 1.922338 + Electronic configuration (s p d ...): 2 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.510000 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.432460 6.518110 -0.222716 -1.196129 + -0.222716 -1.657978 3.088392 + -1.196129 3.088392 -2.451335 + 1 0.470492 2.281262 0.365335 + 0.365335 -0.432271 + 2 0.625600 0.439799 + + 2. Atomic kind: W Number of atoms: 144 + + Orbital Basis Set TZVP-MOLOPT-PBE-GTH-q14 + + Number of orbital shell sets: 1 + Number of orbital shells: 11 + Number of primitive Cartesian functions: 6 + Number of Cartesian basis functions: 41 + Number of spherical basis functions: 35 + Norm type: 2 + + Normalised Cartesian orbitals: + + Set Shell Orbital Exponent Coefficient + + 1 1 2s 3.202637 0.390454 + 2.970404 0.395569 + 1.054481 -0.613576 + 0.447462 -0.093621 + 0.172572 -0.034869 + 0.057796 -0.016637 + + 1 2 3s 3.202637 -0.614093 + 2.970404 0.668497 + 1.054481 -0.142499 + 0.447462 -0.095130 + 0.172572 0.077989 + 0.057796 0.068808 + + 1 3 4s 3.202637 1.092716 + 2.970404 -0.653617 + 1.054481 0.053652 + 0.447462 0.074208 + 0.172572 -0.385158 + 0.057796 0.131678 + + 1 4 5s 3.202637 1.654250 + 2.970404 -1.282739 + 1.054481 -0.160143 + 0.447462 -0.015921 + 0.172572 0.144478 + 0.057796 0.032600 + + 1 5 3px 3.202637 6.040412 + 2.970404 -4.932675 + 1.054481 -0.974837 + 0.447462 -0.208773 + 0.172572 -0.008465 + 0.057796 -0.000597 + 1 5 3py 3.202637 6.040412 + 2.970404 -4.932675 + 1.054481 -0.974837 + 0.447462 -0.208773 + 0.172572 -0.008465 + 0.057796 -0.000597 + 1 5 3pz 3.202637 6.040412 + 2.970404 -4.932675 + 1.054481 -0.974837 + 0.447462 -0.208773 + 0.172572 -0.008465 + 0.057796 -0.000597 + + 1 6 4px 3.202637 -0.456554 + 2.970404 0.501115 + 1.054481 -0.482085 + 0.447462 0.002190 + 0.172572 0.123686 + 0.057796 0.014461 + 1 6 4py 3.202637 -0.456554 + 2.970404 0.501115 + 1.054481 -0.482085 + 0.447462 0.002190 + 0.172572 0.123686 + 0.057796 0.014461 + 1 6 4pz 3.202637 -0.456554 + 2.970404 0.501115 + 1.054481 -0.482085 + 0.447462 0.002190 + 0.172572 0.123686 + 0.057796 0.014461 + + 1 7 5px 3.202637 0.341146 + 2.970404 -0.173550 + 1.054481 0.501233 + 0.447462 -0.160487 + 0.172572 -0.068662 + 0.057796 0.050806 + 1 7 5py 3.202637 0.341146 + 2.970404 -0.173550 + 1.054481 0.501233 + 0.447462 -0.160487 + 0.172572 -0.068662 + 0.057796 0.050806 + 1 7 5pz 3.202637 0.341146 + 2.970404 -0.173550 + 1.054481 0.501233 + 0.447462 -0.160487 + 0.172572 -0.068662 + 0.057796 0.050806 + + 1 8 4dx2 3.202637 -1.177086 + 2.970404 1.305064 + 1.054481 0.508845 + 0.447462 0.161140 + 0.172572 0.030785 + 0.057796 0.001694 + 1 8 4dxy 3.202637 -2.038772 + 2.970404 2.260437 + 1.054481 0.881345 + 0.447462 0.279102 + 0.172572 0.053320 + 0.057796 0.002935 + 1 8 4dxz 3.202637 -2.038772 + 2.970404 2.260437 + 1.054481 0.881345 + 0.447462 0.279102 + 0.172572 0.053320 + 0.057796 0.002935 + 1 8 4dy2 3.202637 -1.177086 + 2.970404 1.305064 + 1.054481 0.508845 + 0.447462 0.161140 + 0.172572 0.030785 + 0.057796 0.001694 + 1 8 4dyz 3.202637 -2.038772 + 2.970404 2.260437 + 1.054481 0.881345 + 0.447462 0.279102 + 0.172572 0.053320 + 0.057796 0.002935 + 1 8 4dz2 3.202637 -1.177086 + 2.970404 1.305064 + 1.054481 0.508845 + 0.447462 0.161140 + 0.172572 0.030785 + 0.057796 0.001694 + + 1 9 5dx2 3.202637 1.244992 + 2.970404 -1.375352 + 1.054481 -0.529259 + 0.447462 -0.172753 + 0.172572 0.033139 + 0.057796 0.007534 + 1 9 5dxy 3.202637 2.156390 + 2.970404 -2.382180 + 1.054481 -0.916703 + 0.447462 -0.299217 + 0.172572 0.057398 + 0.057796 0.013049 + 1 9 5dxz 3.202637 2.156390 + 2.970404 -2.382180 + 1.054481 -0.916703 + 0.447462 -0.299217 + 0.172572 0.057398 + 0.057796 0.013049 + 1 9 5dy2 3.202637 1.244992 + 2.970404 -1.375352 + 1.054481 -0.529259 + 0.447462 -0.172753 + 0.172572 0.033139 + 0.057796 0.007534 + 1 9 5dyz 3.202637 2.156390 + 2.970404 -2.382180 + 1.054481 -0.916703 + 0.447462 -0.299217 + 0.172572 0.057398 + 0.057796 0.013049 + 1 9 5dz2 3.202637 1.244992 + 2.970404 -1.375352 + 1.054481 -0.529259 + 0.447462 -0.172753 + 0.172572 0.033139 + 0.057796 0.007534 + + 1 10 6dx2 3.202637 -1.576231 + 2.970404 1.580038 + 1.054481 0.514593 + 0.447462 0.187766 + 0.172572 -0.090633 + 0.057796 0.013897 + 1 10 6dxy 3.202637 -2.730113 + 2.970404 2.736707 + 1.054481 0.891302 + 0.447462 0.325220 + 0.172572 -0.156981 + 0.057796 0.024070 + 1 10 6dxz 3.202637 -2.730113 + 2.970404 2.736707 + 1.054481 0.891302 + 0.447462 0.325220 + 0.172572 -0.156981 + 0.057796 0.024070 + 1 10 6dy2 3.202637 -1.576231 + 2.970404 1.580038 + 1.054481 0.514593 + 0.447462 0.187766 + 0.172572 -0.090633 + 0.057796 0.013897 + 1 10 6dyz 3.202637 -2.730113 + 2.970404 2.736707 + 1.054481 0.891302 + 0.447462 0.325220 + 0.172572 -0.156981 + 0.057796 0.024070 + 1 10 6dz2 3.202637 -1.576231 + 2.970404 1.580038 + 1.054481 0.514593 + 0.447462 0.187766 + 0.172572 -0.090633 + 0.057796 0.013897 + + 1 11 5fx3 3.202637 0.175204 + 2.970404 0.110416 + 1.054481 -0.252513 + 0.447462 -0.154881 + 0.172572 -0.010571 + 0.057796 0.000077 + 1 11 5fx2y 3.202637 0.391768 + 2.970404 0.246898 + 1.054481 -0.564636 + 0.447462 -0.346325 + 0.172572 -0.023638 + 0.057796 0.000172 + 1 11 5fx2z 3.202637 0.391768 + 2.970404 0.246898 + 1.054481 -0.564636 + 0.447462 -0.346325 + 0.172572 -0.023638 + 0.057796 0.000172 + 1 11 5fxy2 3.202637 0.391768 + 2.970404 0.246898 + 1.054481 -0.564636 + 0.447462 -0.346325 + 0.172572 -0.023638 + 0.057796 0.000172 + 1 11 5fxyz 3.202637 0.678562 + 2.970404 0.427640 + 1.054481 -0.977979 + 0.447462 -0.599852 + 0.172572 -0.040941 + 0.057796 0.000298 + 1 11 5fxz2 3.202637 0.391768 + 2.970404 0.246898 + 1.054481 -0.564636 + 0.447462 -0.346325 + 0.172572 -0.023638 + 0.057796 0.000172 + 1 11 5fy3 3.202637 0.175204 + 2.970404 0.110416 + 1.054481 -0.252513 + 0.447462 -0.154881 + 0.172572 -0.010571 + 0.057796 0.000077 + 1 11 5fy2z 3.202637 0.391768 + 2.970404 0.246898 + 1.054481 -0.564636 + 0.447462 -0.346325 + 0.172572 -0.023638 + 0.057796 0.000172 + 1 11 5fyz2 3.202637 0.391768 + 2.970404 0.246898 + 1.054481 -0.564636 + 0.447462 -0.346325 + 0.172572 -0.023638 + 0.057796 0.000172 + 1 11 5fz3 3.202637 0.175204 + 2.970404 0.110416 + 1.054481 -0.252513 + 0.447462 -0.154881 + 0.172572 -0.010571 + 0.057796 0.000077 + + Atomic covalent radius [Angstrom]: 1.300 + + Atomic van der Waals radius [Angstrom]: 1.670 + + GTH Potential information for GTH-PBE-q14 + + 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: 1.714678 + Electronic configuration (s p d ...): 4 6 4 + + Parameters of the local part of the GTH pseudopotential: + + rloc C1 C2 C3 C4 + 0.540000 13.414811 -2.213456 + + Parameters of the non-local part of the GTH pseudopotential: + + l r(l) h(i,j,l) + + 0 0.397028 -4.141211 3.835423 2.233179 + 3.835423 -1.319244 -5.766044 + 2.233179 -5.766044 4.576656 + 1 0.353531 -7.456236 8.112326 + 8.112326 -9.598634 + 2 0.412107 -0.954661 -1.067446 + -1.067446 1.210370 + + + MOLECULE KIND INFORMATION + + + All atoms are their own molecule, skipping detailed information + + + TOTAL NUMBERS AND MAXIMUM NUMBERS + + Total number of - Atomic kinds: 2 + - Atoms: 431 + - Shell sets: 431 + - Shells: 3593 + - Primitive Cartesian functions: 2012 + - Cartesian basis functions: 11070 + - Spherical basis functions: 9919 + + 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 Se 34 11.616523 1.916229 18.320724 6.0000 78.9600 + 2 1 Se 34 11.616523 1.916229 21.679276 6.0000 78.9600 + 3 1 Se 34 9.957020 4.790573 18.320724 6.0000 78.9600 + 4 1 Se 34 9.957020 4.790573 21.679276 6.0000 78.9600 + 5 1 Se 34 8.297517 7.664917 18.320724 6.0000 78.9600 + 6 1 Se 34 8.297517 7.664917 21.679276 6.0000 78.9600 + 7 1 Se 34 6.638013 10.539262 18.320724 6.0000 78.9600 + 8 1 Se 34 6.638013 10.539262 21.679276 6.0000 78.9600 + 9 1 Se 34 4.978510 13.413606 18.320724 6.0000 78.9600 + 10 1 Se 34 4.978510 13.413606 21.679276 6.0000 78.9600 + 11 1 Se 34 3.319007 16.287950 18.320724 6.0000 78.9600 + 12 1 Se 34 3.319007 16.287950 21.679276 6.0000 78.9600 + 13 1 Se 34 1.659503 19.162294 18.320724 6.0000 78.9600 + 14 1 Se 34 1.659503 19.162294 21.679276 6.0000 78.9600 + 15 1 Se 34 -0.000000 22.036638 18.320724 6.0000 78.9600 + 16 1 Se 34 -0.000000 22.036638 21.679276 6.0000 78.9600 + 17 1 Se 34 -1.659503 24.910982 18.320724 6.0000 78.9600 + 18 1 Se 34 -1.659503 24.910982 21.679276 6.0000 78.9600 + 19 1 Se 34 -3.319007 27.785326 18.320724 6.0000 78.9600 + 20 1 Se 34 -3.319007 27.785326 21.679276 6.0000 78.9600 + 21 1 Se 34 -4.978510 30.659670 18.320724 6.0000 78.9600 + 22 1 Se 34 -4.978510 30.659670 21.679276 6.0000 78.9600 + 23 1 Se 34 -6.638013 33.534014 18.320724 6.0000 78.9600 + 24 1 Se 34 -6.638013 33.534014 21.679276 6.0000 78.9600 + 25 1 Se 34 14.935530 1.916229 18.320724 6.0000 78.9600 + 26 1 Se 34 14.935530 1.916229 21.679276 6.0000 78.9600 + 27 1 Se 34 13.276026 4.790573 18.320724 6.0000 78.9600 + 28 1 Se 34 13.276026 4.790573 21.679276 6.0000 78.9600 + 29 1 Se 34 11.616523 7.664917 18.320724 6.0000 78.9600 + 30 1 Se 34 11.616523 7.664917 21.679276 6.0000 78.9600 + 31 1 Se 34 9.957020 10.539262 18.320724 6.0000 78.9600 + 32 1 Se 34 9.957020 10.539262 21.679276 6.0000 78.9600 + 33 1 Se 34 8.297517 13.413606 18.320724 6.0000 78.9600 + 34 1 Se 34 8.297517 13.413606 21.679276 6.0000 78.9600 + 35 1 Se 34 6.638013 16.287950 18.320724 6.0000 78.9600 + 36 1 Se 34 6.638013 16.287950 21.679276 6.0000 78.9600 + 37 1 Se 34 4.978510 19.162294 18.320724 6.0000 78.9600 + 38 1 Se 34 4.978510 19.162294 21.679276 6.0000 78.9600 + 39 1 Se 34 3.319007 22.036638 18.320724 6.0000 78.9600 + 40 1 Se 34 3.319007 22.036638 21.679276 6.0000 78.9600 + 41 1 Se 34 1.659503 24.910982 18.320724 6.0000 78.9600 + 42 1 Se 34 1.659503 24.910982 21.679276 6.0000 78.9600 + 43 1 Se 34 -0.000000 27.785326 18.320724 6.0000 78.9600 + 44 1 Se 34 -0.000000 27.785326 21.679276 6.0000 78.9600 + 45 1 Se 34 -1.659503 30.659670 18.320724 6.0000 78.9600 + 46 1 Se 34 -1.659503 30.659670 21.679276 6.0000 78.9600 + 47 1 Se 34 -3.319007 33.534014 18.320724 6.0000 78.9600 + 48 1 Se 34 -3.319007 33.534014 21.679276 6.0000 78.9600 + 49 1 Se 34 18.254536 1.916229 18.320724 6.0000 78.9600 + 50 1 Se 34 18.254536 1.916229 21.679276 6.0000 78.9600 + 51 1 Se 34 16.595033 4.790573 18.320724 6.0000 78.9600 + 52 1 Se 34 16.595033 4.790573 21.679276 6.0000 78.9600 + 53 1 Se 34 14.935530 7.664917 18.320724 6.0000 78.9600 + 54 1 Se 34 14.935530 7.664917 21.679276 6.0000 78.9600 + 55 1 Se 34 13.276026 10.539262 18.320724 6.0000 78.9600 + 56 1 Se 34 13.276026 10.539262 21.679276 6.0000 78.9600 + 57 1 Se 34 11.616523 13.413606 18.320724 6.0000 78.9600 + 58 1 Se 34 11.616523 13.413606 21.679276 6.0000 78.9600 + 59 1 Se 34 9.957020 16.287950 18.320724 6.0000 78.9600 + 60 1 Se 34 9.957020 16.287950 21.679276 6.0000 78.9600 + 61 1 Se 34 8.297517 19.162294 18.320724 6.0000 78.9600 + 62 1 Se 34 8.297517 19.162294 21.679276 6.0000 78.9600 + 63 1 Se 34 6.638013 22.036638 18.320724 6.0000 78.9600 + 64 1 Se 34 6.638013 22.036638 21.679276 6.0000 78.9600 + 65 1 Se 34 4.978510 24.910982 18.320724 6.0000 78.9600 + 66 1 Se 34 4.978510 24.910982 21.679276 6.0000 78.9600 + 67 1 Se 34 3.319007 27.785326 18.320724 6.0000 78.9600 + 68 1 Se 34 3.319007 27.785326 21.679276 6.0000 78.9600 + 69 1 Se 34 1.659503 30.659670 18.320724 6.0000 78.9600 + 70 1 Se 34 1.659503 30.659670 21.679276 6.0000 78.9600 + 71 1 Se 34 -0.000000 33.534014 18.320724 6.0000 78.9600 + 72 1 Se 34 -0.000000 33.534014 21.679276 6.0000 78.9600 + 73 1 Se 34 21.573543 1.916229 18.320724 6.0000 78.9600 + 74 1 Se 34 21.573543 1.916229 21.679276 6.0000 78.9600 + 75 1 Se 34 19.914040 4.790573 18.320724 6.0000 78.9600 + 76 1 Se 34 19.914040 4.790573 21.679276 6.0000 78.9600 + 77 1 Se 34 18.254536 7.664917 18.320724 6.0000 78.9600 + 78 1 Se 34 18.254536 7.664917 21.679276 6.0000 78.9600 + 79 1 Se 34 16.595033 10.539262 18.320724 6.0000 78.9600 + 80 1 Se 34 16.595033 10.539262 21.679276 6.0000 78.9600 + 81 1 Se 34 14.935530 13.413606 18.320724 6.0000 78.9600 + 82 1 Se 34 14.935530 13.413606 21.679276 6.0000 78.9600 + 83 1 Se 34 13.276026 16.287950 18.320724 6.0000 78.9600 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7.664917 18.320724 6.0000 78.9600 + 102 1 Se 34 21.573543 7.664917 21.679276 6.0000 78.9600 + 103 1 Se 34 19.914040 10.539262 18.320724 6.0000 78.9600 + 104 1 Se 34 19.914040 10.539262 21.679276 6.0000 78.9600 + 105 1 Se 34 18.254536 13.413606 18.320724 6.0000 78.9600 + 106 1 Se 34 18.254536 13.413606 21.679276 6.0000 78.9600 + 107 1 Se 34 16.595033 16.287950 18.320724 6.0000 78.9600 + 108 1 Se 34 16.595033 16.287950 21.679276 6.0000 78.9600 + 109 1 Se 34 14.935530 19.162294 18.320724 6.0000 78.9600 + 110 1 Se 34 14.935530 19.162294 21.679276 6.0000 78.9600 + 111 1 Se 34 13.276026 22.036638 18.320724 6.0000 78.9600 + 112 1 Se 34 13.276026 22.036638 21.679276 6.0000 78.9600 + 113 1 Se 34 11.616523 24.910982 18.320724 6.0000 78.9600 + 114 1 Se 34 11.616523 24.910982 21.679276 6.0000 78.9600 + 115 1 Se 34 9.957020 27.785326 18.320724 6.0000 78.9600 + 116 1 Se 34 9.957020 27.785326 21.679276 6.0000 78.9600 + 117 1 Se 34 8.297517 30.659670 18.320724 6.0000 78.9600 + 118 1 Se 34 8.297517 30.659670 21.679276 6.0000 78.9600 + 119 1 Se 34 6.638013 33.534014 18.320724 6.0000 78.9600 + 120 1 Se 34 6.638013 33.534014 21.679276 6.0000 78.9600 + 121 1 Se 34 28.211556 1.916229 18.320724 6.0000 78.9600 + 122 1 Se 34 28.211556 1.916229 21.679276 6.0000 78.9600 + 123 1 Se 34 26.552053 4.790573 18.320724 6.0000 78.9600 + 124 1 Se 34 26.552053 4.790573 21.679276 6.0000 78.9600 + 125 1 Se 34 24.892550 7.664917 18.320724 6.0000 78.9600 + 126 1 Se 34 24.892550 7.664917 21.679276 6.0000 78.9600 + 127 1 Se 34 23.233046 10.539262 18.320724 6.0000 78.9600 + 128 1 Se 34 23.233046 10.539262 21.679276 6.0000 78.9600 + 129 1 Se 34 21.573543 13.413606 18.320724 6.0000 78.9600 + 130 1 Se 34 21.573543 13.413606 21.679276 6.0000 78.9600 + 131 1 Se 34 19.914040 16.287950 18.320724 6.0000 78.9600 + 132 1 Se 34 18.254536 19.162294 18.320724 6.0000 78.9600 + 133 1 Se 34 18.254536 19.162294 21.679276 6.0000 78.9600 + 134 1 Se 34 16.595033 22.036638 18.320724 6.0000 78.9600 + 135 1 Se 34 16.595033 22.036638 21.679276 6.0000 78.9600 + 136 1 Se 34 14.935530 24.910982 18.320724 6.0000 78.9600 + 137 1 Se 34 14.935530 24.910982 21.679276 6.0000 78.9600 + 138 1 Se 34 13.276026 27.785326 18.320724 6.0000 78.9600 + 139 1 Se 34 13.276026 27.785326 21.679276 6.0000 78.9600 + 140 1 Se 34 11.616523 30.659670 18.320724 6.0000 78.9600 + 141 1 Se 34 11.616523 30.659670 21.679276 6.0000 78.9600 + 142 1 Se 34 9.957020 33.534014 18.320724 6.0000 78.9600 + 143 1 Se 34 9.957020 33.534014 21.679276 6.0000 78.9600 + 144 1 Se 34 31.530563 1.916229 18.320724 6.0000 78.9600 + 145 1 Se 34 31.530563 1.916229 21.679276 6.0000 78.9600 + 146 1 Se 34 29.871060 4.790573 18.320724 6.0000 78.9600 + 147 1 Se 34 29.871060 4.790573 21.679276 6.0000 78.9600 + 148 1 Se 34 28.211556 7.664917 18.320724 6.0000 78.9600 + 149 1 Se 34 28.211556 7.664917 21.679276 6.0000 78.9600 + 150 1 Se 34 26.552053 10.539262 18.320724 6.0000 78.9600 + 151 1 Se 34 26.552053 10.539262 21.679276 6.0000 78.9600 + 152 1 Se 34 24.892550 13.413606 18.320724 6.0000 78.9600 + 153 1 Se 34 24.892550 13.413606 21.679276 6.0000 78.9600 + 154 1 Se 34 23.233046 16.287950 18.320724 6.0000 78.9600 + 155 1 Se 34 23.233046 16.287950 21.679276 6.0000 78.9600 + 156 1 Se 34 21.573543 19.162294 18.320724 6.0000 78.9600 + 157 1 Se 34 21.573543 19.162294 21.679276 6.0000 78.9600 + 158 1 Se 34 19.914040 22.036638 18.320724 6.0000 78.9600 + 159 1 Se 34 19.914040 22.036638 21.679276 6.0000 78.9600 + 160 1 Se 34 18.254536 24.910982 18.320724 6.0000 78.9600 + 161 1 Se 34 18.254536 24.910982 21.679276 6.0000 78.9600 + 162 1 Se 34 16.595033 27.785326 18.320724 6.0000 78.9600 + 163 1 Se 34 16.595033 27.785326 21.679276 6.0000 78.9600 + 164 1 Se 34 14.935530 30.659670 18.320724 6.0000 78.9600 + 165 1 Se 34 14.935530 30.659670 21.679276 6.0000 78.9600 + 166 1 Se 34 13.276026 33.534014 18.320724 6.0000 78.9600 + 167 1 Se 34 13.276026 33.534014 21.679276 6.0000 78.9600 + 168 1 Se 34 34.849570 1.916229 18.320724 6.0000 78.9600 + 169 1 Se 34 34.849570 1.916229 21.679276 6.0000 78.9600 + 170 1 Se 34 33.190066 4.790573 18.320724 6.0000 78.9600 + 171 1 Se 34 33.190066 4.790573 21.679276 6.0000 78.9600 + 172 1 Se 34 31.530563 7.664917 18.320724 6.0000 78.9600 + 173 1 Se 34 31.530563 7.664917 21.679276 6.0000 78.9600 + 174 1 Se 34 29.871060 10.539262 18.320724 6.0000 78.9600 + 175 1 Se 34 29.871060 10.539262 21.679276 6.0000 78.9600 + 176 1 Se 34 28.211556 13.413606 18.320724 6.0000 78.9600 + 177 1 Se 34 28.211556 13.413606 21.679276 6.0000 78.9600 + 178 1 Se 34 26.552053 16.287950 18.320724 6.0000 78.9600 + 179 1 Se 34 26.552053 16.287950 21.679276 6.0000 78.9600 + 180 1 Se 34 24.892550 19.162294 18.320724 6.0000 78.9600 + 181 1 Se 34 24.892550 19.162294 21.679276 6.0000 78.9600 + 182 1 Se 34 23.233046 22.036638 18.320724 6.0000 78.9600 + 183 1 Se 34 23.233046 22.036638 21.679276 6.0000 78.9600 + 184 1 Se 34 21.573543 24.910982 18.320724 6.0000 78.9600 + 185 1 Se 34 21.573543 24.910982 21.679276 6.0000 78.9600 + 186 1 Se 34 19.914040 27.785326 18.320724 6.0000 78.9600 + 187 1 Se 34 19.914040 27.785326 21.679276 6.0000 78.9600 + 188 1 Se 34 18.254536 30.659670 18.320724 6.0000 78.9600 + 189 1 Se 34 18.254536 30.659670 21.679276 6.0000 78.9600 + 190 1 Se 34 16.595033 33.534014 18.320724 6.0000 78.9600 + 191 1 Se 34 16.595033 33.534014 21.679276 6.0000 78.9600 + 192 1 Se 34 38.168576 1.916229 18.320724 6.0000 78.9600 + 193 1 Se 34 38.168576 1.916229 21.679276 6.0000 78.9600 + 194 1 Se 34 36.509073 4.790573 18.320724 6.0000 78.9600 + 195 1 Se 34 36.509073 4.790573 21.679276 6.0000 78.9600 + 196 1 Se 34 34.849570 7.664917 18.320724 6.0000 78.9600 + 197 1 Se 34 34.849570 7.664917 21.679276 6.0000 78.9600 + 198 1 Se 34 33.190066 10.539262 18.320724 6.0000 78.9600 + 199 1 Se 34 33.190066 10.539262 21.679276 6.0000 78.9600 + 200 1 Se 34 31.530563 13.413606 18.320724 6.0000 78.9600 + 201 1 Se 34 31.530563 13.413606 21.679276 6.0000 78.9600 + 202 1 Se 34 29.871060 16.287950 18.320724 6.0000 78.9600 + 203 1 Se 34 29.871060 16.287950 21.679276 6.0000 78.9600 + 204 1 Se 34 28.211556 19.162294 18.320724 6.0000 78.9600 + 205 1 Se 34 28.211556 19.162294 21.679276 6.0000 78.9600 + 206 1 Se 34 26.552053 22.036638 18.320724 6.0000 78.9600 + 207 1 Se 34 26.552053 22.036638 21.679276 6.0000 78.9600 + 208 1 Se 34 24.892550 24.910982 18.320724 6.0000 78.9600 + 209 1 Se 34 24.892550 24.910982 21.679276 6.0000 78.9600 + 210 1 Se 34 23.233046 27.785326 18.320724 6.0000 78.9600 + 211 1 Se 34 23.233046 27.785326 21.679276 6.0000 78.9600 + 212 1 Se 34 21.573543 30.659670 18.320724 6.0000 78.9600 + 213 1 Se 34 21.573543 30.659670 21.679276 6.0000 78.9600 + 214 1 Se 34 19.914040 33.534014 18.320724 6.0000 78.9600 + 215 1 Se 34 19.914040 33.534014 21.679276 6.0000 78.9600 + 216 1 Se 34 41.487583 1.916229 18.320724 6.0000 78.9600 + 217 1 Se 34 41.487583 1.916229 21.679276 6.0000 78.9600 + 218 1 Se 34 39.828079 4.790573 18.320724 6.0000 78.9600 + 219 1 Se 34 39.828079 4.790573 21.679276 6.0000 78.9600 + 220 1 Se 34 38.168576 7.664917 18.320724 6.0000 78.9600 + 221 1 Se 34 38.168576 7.664917 21.679276 6.0000 78.9600 + 222 1 Se 34 36.509073 10.539262 18.320724 6.0000 78.9600 + 223 1 Se 34 36.509073 10.539262 21.679276 6.0000 78.9600 + 224 1 Se 34 34.849570 13.413606 18.320724 6.0000 78.9600 + 225 1 Se 34 34.849570 13.413606 21.679276 6.0000 78.9600 + 226 1 Se 34 33.190066 16.287950 18.320724 6.0000 78.9600 + 227 1 Se 34 33.190066 16.287950 21.679276 6.0000 78.9600 + 228 1 Se 34 31.530563 19.162294 18.320724 6.0000 78.9600 + 229 1 Se 34 31.530563 19.162294 21.679276 6.0000 78.9600 + 230 1 Se 34 29.871060 22.036638 18.320724 6.0000 78.9600 + 231 1 Se 34 29.871060 22.036638 21.679276 6.0000 78.9600 + 232 1 Se 34 28.211556 24.910982 18.320724 6.0000 78.9600 + 233 1 Se 34 28.211556 24.910982 21.679276 6.0000 78.9600 + 234 1 Se 34 26.552053 27.785326 18.320724 6.0000 78.9600 + 235 1 Se 34 26.552053 27.785326 21.679276 6.0000 78.9600 + 236 1 Se 34 24.892550 30.659670 18.320724 6.0000 78.9600 + 237 1 Se 34 24.892550 30.659670 21.679276 6.0000 78.9600 + 238 1 Se 34 23.233046 33.534014 18.320724 6.0000 78.9600 + 239 1 Se 34 23.233046 33.534014 21.679276 6.0000 78.9600 + 240 1 Se 34 44.806589 1.916229 18.320724 6.0000 78.9600 + 241 1 Se 34 44.806589 1.916229 21.679276 6.0000 78.9600 + 242 1 Se 34 43.147086 4.790573 18.320724 6.0000 78.9600 + 243 1 Se 34 43.147086 4.790573 21.679276 6.0000 78.9600 + 244 1 Se 34 41.487583 7.664917 18.320724 6.0000 78.9600 + 245 1 Se 34 41.487583 7.664917 21.679276 6.0000 78.9600 + 246 1 Se 34 39.828079 10.539262 18.320724 6.0000 78.9600 + 247 1 Se 34 39.828079 10.539262 21.679276 6.0000 78.9600 + 248 1 Se 34 38.168576 13.413606 18.320724 6.0000 78.9600 + 249 1 Se 34 38.168576 13.413606 21.679276 6.0000 78.9600 + 250 1 Se 34 36.509073 16.287950 18.320724 6.0000 78.9600 + 251 1 Se 34 36.509073 16.287950 21.679276 6.0000 78.9600 + 252 1 Se 34 34.849570 19.162294 18.320724 6.0000 78.9600 + 253 1 Se 34 34.849570 19.162294 21.679276 6.0000 78.9600 + 254 1 Se 34 33.190066 22.036638 18.320724 6.0000 78.9600 + 255 1 Se 34 33.190066 22.036638 21.679276 6.0000 78.9600 + 256 1 Se 34 31.530563 24.910982 18.320724 6.0000 78.9600 + 257 1 Se 34 31.530563 24.910982 21.679276 6.0000 78.9600 + 258 1 Se 34 29.871060 27.785326 18.320724 6.0000 78.9600 + 259 1 Se 34 29.871060 27.785326 21.679276 6.0000 78.9600 + 260 1 Se 34 28.211556 30.659670 18.320724 6.0000 78.9600 + 261 1 Se 34 28.211556 30.659670 21.679276 6.0000 78.9600 + 262 1 Se 34 26.552053 33.534014 18.320724 6.0000 78.9600 + 263 1 Se 34 26.552053 33.534014 21.679276 6.0000 78.9600 + 264 1 Se 34 48.125596 1.916229 18.320724 6.0000 78.9600 + 265 1 Se 34 48.125596 1.916229 21.679276 6.0000 78.9600 + 266 1 Se 34 46.466093 4.790573 18.320724 6.0000 78.9600 + 267 1 Se 34 46.466093 4.790573 21.679276 6.0000 78.9600 + 268 1 Se 34 44.806589 7.664917 18.320724 6.0000 78.9600 + 269 1 Se 34 44.806589 7.664917 21.679276 6.0000 78.9600 + 270 1 Se 34 43.147086 10.539262 18.320724 6.0000 78.9600 + 271 1 Se 34 43.147086 10.539262 21.679276 6.0000 78.9600 + 272 1 Se 34 41.487583 13.413606 18.320724 6.0000 78.9600 + 273 1 Se 34 41.487583 13.413606 21.679276 6.0000 78.9600 + 274 1 Se 34 39.828079 16.287950 18.320724 6.0000 78.9600 + 275 1 Se 34 39.828079 16.287950 21.679276 6.0000 78.9600 + 276 1 Se 34 38.168576 19.162294 18.320724 6.0000 78.9600 + 277 1 Se 34 38.168576 19.162294 21.679276 6.0000 78.9600 + 278 1 Se 34 36.509073 22.036638 18.320724 6.0000 78.9600 + 279 1 Se 34 36.509073 22.036638 21.679276 6.0000 78.9600 + 280 1 Se 34 34.849570 24.910982 18.320724 6.0000 78.9600 + 281 1 Se 34 34.849570 24.910982 21.679276 6.0000 78.9600 + 282 1 Se 34 33.190066 27.785326 18.320724 6.0000 78.9600 + 283 1 Se 34 33.190066 27.785326 21.679276 6.0000 78.9600 + 284 1 Se 34 31.530563 30.659670 18.320724 6.0000 78.9600 + 285 1 Se 34 31.530563 30.659670 21.679276 6.0000 78.9600 + 286 1 Se 34 29.871060 33.534014 18.320724 6.0000 78.9600 + 287 1 Se 34 29.871060 33.534014 21.679276 6.0000 78.9600 + 288 2 W 74 9.957020 0.958115 19.994615 14.0000 183.8400 + 289 2 W 74 8.297517 3.832459 19.994615 14.0000 183.8400 + 290 2 W 74 6.638013 6.706803 19.994615 14.0000 183.8400 + 291 2 W 74 4.978510 9.581147 19.994615 14.0000 183.8400 + 292 2 W 74 3.319007 12.455491 19.994615 14.0000 183.8400 + 293 2 W 74 1.659503 15.329835 19.994615 14.0000 183.8400 + 294 2 W 74 0.000000 18.204179 19.994615 14.0000 183.8400 + 295 2 W 74 -1.659503 21.078523 19.994615 14.0000 183.8400 + 296 2 W 74 -3.319007 23.952867 19.994615 14.0000 183.8400 + 297 2 W 74 -4.978510 26.827211 19.994615 14.0000 183.8400 + 298 2 W 74 -6.638013 29.701555 19.994615 14.0000 183.8400 + 299 2 W 74 -8.297517 32.575899 19.994615 14.0000 183.8400 + 300 2 W 74 13.276026 0.958115 19.994615 14.0000 183.8400 + 301 2 W 74 11.616523 3.832459 19.994615 14.0000 183.8400 + 302 2 W 74 9.957020 6.706803 19.994615 14.0000 183.8400 + 303 2 W 74 8.297517 9.581147 19.994615 14.0000 183.8400 + 304 2 W 74 6.638013 12.455491 19.994615 14.0000 183.8400 + 305 2 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322 2 W 74 0.000000 29.701555 19.994615 14.0000 183.8400 + 323 2 W 74 -1.659503 32.575899 19.994615 14.0000 183.8400 + 324 2 W 74 19.914040 0.958115 19.994615 14.0000 183.8400 + 325 2 W 74 18.254536 3.832459 19.994615 14.0000 183.8400 + 326 2 W 74 16.595033 6.706803 19.994615 14.0000 183.8400 + 327 2 W 74 14.935530 9.581147 19.994615 14.0000 183.8400 + 328 2 W 74 13.276026 12.455491 19.994615 14.0000 183.8400 + 329 2 W 74 11.616523 15.329835 19.994615 14.0000 183.8400 + 330 2 W 74 9.957020 18.204179 19.994615 14.0000 183.8400 + 331 2 W 74 8.297517 21.078523 19.994615 14.0000 183.8400 + 332 2 W 74 6.638013 23.952867 19.994615 14.0000 183.8400 + 333 2 W 74 4.978510 26.827211 19.994615 14.0000 183.8400 + 334 2 W 74 3.319007 29.701555 19.994615 14.0000 183.8400 + 335 2 W 74 1.659503 32.575899 19.994615 14.0000 183.8400 + 336 2 W 74 23.233046 0.958115 19.994615 14.0000 183.8400 + 337 2 W 74 21.573543 3.832459 19.994615 14.0000 183.8400 + 338 2 W 74 19.914040 6.706803 19.994615 14.0000 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33.190066 0.958115 19.994615 14.0000 183.8400 + 373 2 W 74 31.530563 3.832459 19.994615 14.0000 183.8400 + 374 2 W 74 29.871060 6.706803 19.994615 14.0000 183.8400 + 375 2 W 74 28.211556 9.581147 19.994615 14.0000 183.8400 + 376 2 W 74 26.552053 12.455491 19.994615 14.0000 183.8400 + 377 2 W 74 24.892550 15.329835 19.994615 14.0000 183.8400 + 378 2 W 74 23.233046 18.204179 19.994615 14.0000 183.8400 + 379 2 W 74 21.573543 21.078523 19.994615 14.0000 183.8400 + 380 2 W 74 19.914040 23.952867 19.994615 14.0000 183.8400 + 381 2 W 74 18.254536 26.827211 19.994615 14.0000 183.8400 + 382 2 W 74 16.595033 29.701555 19.994615 14.0000 183.8400 + 383 2 W 74 14.935530 32.575899 19.994615 14.0000 183.8400 + 384 2 W 74 36.509073 0.958115 19.994615 14.0000 183.8400 + 385 2 W 74 34.849570 3.832459 19.994615 14.0000 183.8400 + 386 2 W 74 33.190066 6.706803 19.994615 14.0000 183.8400 + 387 2 W 74 31.530563 9.581147 19.994615 14.0000 183.8400 + 388 2 W 74 29.871060 12.455491 19.994615 14.0000 183.8400 + 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6.706803 19.994615 14.0000 183.8400 + 423 2 W 74 41.487583 9.581147 19.994615 14.0000 183.8400 + 424 2 W 74 39.828079 12.455491 19.994615 14.0000 183.8400 + 425 2 W 74 38.168576 15.329835 19.994615 14.0000 183.8400 + 426 2 W 74 36.509073 18.204179 19.994615 14.0000 183.8400 + 427 2 W 74 34.849570 21.078523 19.994615 14.0000 183.8400 + 428 2 W 74 33.190066 23.952867 19.994615 14.0000 183.8400 + 429 2 W 74 31.530563 26.827211 19.994615 14.0000 183.8400 + 430 2 W 74 29.871060 29.701555 19.994615 14.0000 183.8400 + 431 2 W 74 28.211556 32.575899 19.994615 14.0000 183.8400 + + + + SCF PARAMETERS Density guess: RESTART + -------------------------------------------------------- + max_scf: 500 + max_scf_history: 0 + max_diis: 4 + -------------------------------------------------------- + eps_scf: 1.00E-05 + eps_scf_history: 0.00E+00 + eps_diis: 1.00E-01 + eps_eigval: 1.00E-05 + -------------------------------------------------------- + level_shift [a.u.]: 0.000000 + added MOs 30 0 + -------------------------------------------------------- + Mixing method: BROYDEN_MIXING + charge density mixing in g-space + -------------------------------------------------------- + No outer SCF + + PW_GRID| Information for grid number 1 + PW_GRID| Grid distributed over 216 processors + PW_GRID| Real space group dimensions 216 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 200.0 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -240 239 Points: 480 + PW_GRID| Bounds 2 -240 239 Points: 480 + PW_GRID| Bounds 3 -247 247 Points: 495 + PW_GRID| Volume element (a.u.^3) 0.3251E-02 Volume (a.u.^3) 370822.4000 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 528000.0 528000 528000 + PW_GRID| G-Rays 1100.0 1100 1100 + PW_GRID| Real Space Points 528000.0 712800 475200 + + PW_GRID| Information for grid number 2 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 216 processors + PW_GRID| Real space group dimensions 216 1 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 66.7 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -140 139 Points: 280 + PW_GRID| Bounds 2 -140 139 Points: 280 + PW_GRID| Bounds 3 -140 139 Points: 280 + PW_GRID| Volume element (a.u.^3) 0.1689E-01 Volume (a.u.^3) 370822.4000 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 101629.6 101920 101360 + PW_GRID| G-Rays 363.0 364 362 + PW_GRID| Real Space Points 101629.6 156800 78400 + + PW_GRID| Information for grid number 3 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 216 processors + PW_GRID| Real space group dimensions 12 18 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 22.2 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -80 79 Points: 160 + PW_GRID| Bounds 2 -80 79 Points: 160 + PW_GRID| Bounds 3 -82 82 Points: 165 + PW_GRID| Volume element (a.u.^3) 0.8779E-01 Volume (a.u.^3) 370822.4000 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 19555.6 20000 19360 + PW_GRID| G-Rays 122.2 125 121 + PW_GRID| Real Space Points 19555.6 20790 17160 + + PW_GRID| Information for grid number 4 + PW_GRID| Number of the reference grid 1 + PW_GRID| Grid distributed over 216 processors + PW_GRID| Real space group dimensions 12 18 + PW_GRID| the grid is blocked: NO + PW_GRID| Cutoff [a.u.] 7.4 + PW_GRID| spherical cutoff: NO + PW_GRID| Bounds 1 -48 47 Points: 96 + PW_GRID| Bounds 2 -48 47 Points: 96 + PW_GRID| Bounds 3 -48 47 Points: 96 + PW_GRID| Volume element (a.u.^3) 0.4191 Volume (a.u.^3) 370822.4000 + PW_GRID| Grid span FULLSPACE + PW_GRID| Distribution Average Max Min + PW_GRID| G-Vectors 4096.0 4224 3936 + PW_GRID| G-Rays 42.7 44 41 + PW_GRID| Real Space Points 4096.0 4608 3840 + + POISSON| Solver ANALYTIC + POISSON| Periodicity XY + + RS_GRID| Information for grid number 1 + RS_GRID| Bounds 1 -240 239 Points: 480 + RS_GRID| Bounds 2 -240 239 Points: 480 + RS_GRID| Bounds 3 -247 247 Points: 495 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 51 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 51 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 51 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 182.0 182 182 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 182.0 182 182 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 184.5 185 184 + + RS_GRID| Information for grid number 2 + RS_GRID| Bounds 1 -140 139 Points: 280 + RS_GRID| Bounds 2 -140 139 Points: 280 + RS_GRID| Bounds 3 -140 139 Points: 280 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 1 + RS_GRID| Border size 55 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 2 + RS_GRID| Border size 55 + RS_GRID| Real space distribution over 6 groups + RS_GRID| Real space distribution along direction 3 + RS_GRID| Border size 55 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 156.7 157 156 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 156.7 157 156 + RS_GRID| Distribution Average Max Min + RS_GRID| Planes 156.7 157 156 + + RS_GRID| Information for grid number 3 + RS_GRID| Bounds 1 -80 79 Points: 160 + RS_GRID| Bounds 2 -80 79 Points: 160 + RS_GRID| Bounds 3 -82 82 Points: 165 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + RS_GRID| Information for grid number 4 + RS_GRID| Bounds 1 -48 47 Points: 96 + RS_GRID| Bounds 2 -48 47 Points: 96 + RS_GRID| Bounds 3 -48 47 Points: 96 + RS_GRID| Real space fully replicated + RS_GRID| Group size 1 + + Number of electrons: 3738 + Number of occupied orbitals: 1869 + Number of molecular orbitals: 1899 + + Number of orbital functions: 9919 + Number of independent orbital functions: 9919 + + Extrapolation method: initial_guess + + *** WARNING in qs_initial_guess.F:309 :: User requested to restart the *** + *** wavefunction from the file named: Energy_defect_shifted-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: Se + + Electronic structure + Total number of core electrons 28.00 + Total number of valence electrons 6.00 + Total number of electrons 34.00 + Multiplicity not specified + S [ 2.00 2.00 2.00] 2.00 + P [ 6.00 6.00] 4.00 + D [ 10.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.392774 -9.122907045482 + 2 0.211868 -9.167753215373 + 3 0.962608E-02 -9.192131185943 + 4 0.184655E-03 -9.192173066667 + 5 0.210314E-05 -9.192173073211 + 6 0.657913E-08 -9.192173073213 + + Energy components [Hartree] Total Energy :: -9.192173073213 + Band Energy :: -2.108412623401 + Kinetic Energy :: 3.161192715197 + Potential Energy :: -12.353365788410 + Virial (-V/T) :: 3.907817998258 + Core Energy :: -14.965189915434 + XC Energy :: -1.886882351610 + Coulomb Energy :: 7.659899193831 + Total Pseudopotential Energy :: -18.189032317543 + Local Pseudopotential Energy :: -19.399545961931 + Nonlocal Pseudopotential Energy :: 1.210513644388 + Confinement :: 0.626496869120 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -0.615242 -16.741590 + + 1 1 4.000 -0.219482 -5.972411 + + + Total Electron Density at R=0: 0.000424 + + Guess for atomic kind: W + + Electronic structure + Total number of core electrons 60.00 + Total number of valence electrons 14.00 + Total number of electrons 74.00 + Multiplicity not specified + S [ 2.00 2.00 2.00 2.00] 2.00 2.00 + P [ 6.00 6.00 6.00] 6.00 + D [ 10.00 10.00] 4.00 + F [ 14.00] + + + ******************************************************************************* + Iteration Convergence Energy [au] + ******************************************************************************* + 1 0.784067 -67.297448629550 + 2 1.01458 -67.164302638803 + 3 0.492122E-01 -67.544018916139 + 4 0.124509E-01 -67.545260622281 + 5 0.618275E-03 -67.545333360193 + 6 0.220334E-05 -67.545333542030 + 7 0.922608E-06 -67.545333542032 + + Energy components [Hartree] Total Energy :: -67.545333542032 + Band Energy :: -15.966615419908 + Kinetic Energy :: 21.037933757062 + Potential Energy :: -88.583267299094 + Virial (-V/T) :: 4.210644843834 + Core Energy :: -114.137012966408 + XC Energy :: -7.239340312438 + Coulomb Energy :: 53.831019736814 + Total Pseudopotential Energy :: -135.314066280572 + Local Pseudopotential Energy :: -126.108820876919 + Nonlocal Pseudopotential Energy :: -9.205245403653 + Confinement :: 1.391195571024 + + Orbital energies State L Occupation Energy[a.u.] Energy[eV] + + 1 0 2.000 -2.859131 -77.800899 + 2 0 2.000 -0.176303 -4.797443 + + 1 1 6.000 -1.560397 -42.460562 + + 1 2 4.000 -0.133342 -3.628411 + + + Total Electron Density at R=0: 0.005502 + Re-scaling the density matrix to get the right number of electrons + # Electrons Trace(P) Scaling factor + 3738 3738.000 1.000 + + + SCF WAVEFUNCTION OPTIMIZATION + + Step Update method Time Convergence Total energy Change + ------------------------------------------------------------------------------ + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 0 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.830183 -77.013207 2.000000 + MO| 2 -2.830163 -77.012658 2.000000 + MO| 3 -2.830163 -77.012658 2.000000 + MO| 4 -2.830161 -77.012589 2.000000 + MO| 5 -2.830161 -77.012589 2.000000 + MO| 6 -2.830159 -77.012542 2.000000 + MO| 7 -2.830151 -77.012323 2.000000 + MO| 8 -2.830119 -77.011443 2.000000 + MO| 9 -2.830119 -77.011443 2.000000 + MO| 10 -2.830119 -77.011441 2.000000 + MO| 11 -2.830116 -77.011374 2.000000 + MO| 12 -2.830116 -77.011374 2.000000 + MO| 13 -2.830107 -77.011122 2.000000 + MO| 14 -2.830097 -77.010864 2.000000 + MO| 15 -2.830097 -77.010859 2.000000 + MO| 16 -2.830097 -77.010859 2.000000 + MO| 17 -2.830094 -77.010781 2.000000 + MO| 18 -2.830094 -77.010781 2.000000 + MO| 19 -2.830078 -77.010326 2.000000 + MO| 20 -2.830044 -77.009424 2.000000 + MO| 21 -2.830044 -77.009417 2.000000 + MO| 22 -2.830044 -77.009417 2.000000 + MO| 23 -2.830041 -77.009333 2.000000 + MO| 24 -2.830041 -77.009333 2.000000 + MO| 25 -2.830041 -77.009330 2.000000 + MO| 26 -2.830041 -77.009328 2.000000 + MO| 27 -2.830041 -77.009328 2.000000 + MO| 28 -2.830041 -77.009325 2.000000 + MO| 29 -2.830036 -77.009202 2.000000 + MO| 30 -2.830036 -77.009202 2.000000 + MO| 31 -2.830020 -77.008752 2.000000 + MO| 32 -2.830008 -77.008434 2.000000 + MO| 33 -2.830008 -77.008433 2.000000 + MO| 34 -2.830008 -77.008433 2.000000 + MO| 35 -2.830004 -77.008320 2.000000 + MO| 36 -2.830004 -77.008320 2.000000 + MO| 37 -2.829988 -77.007900 2.000000 + MO| 38 -2.829968 -77.007349 2.000000 + MO| 39 -2.829968 -77.007339 2.000000 + MO| 40 -2.829968 -77.007339 2.000000 + MO| 41 -2.829964 -77.007230 2.000000 + MO| 42 -2.829964 -77.007230 2.000000 + MO| 43 -2.829960 -77.007131 2.000000 + MO| 44 -2.829954 -77.006960 2.000000 + MO| 45 -2.829954 -77.006960 2.000000 + MO| 46 -2.829954 -77.006959 2.000000 + MO| 47 -2.829954 -77.006958 2.000000 + MO| 48 -2.829954 -77.006957 2.000000 + MO| 49 -2.829954 -77.006957 2.000000 + MO| 50 -2.829953 -77.006947 2.000000 + MO| 51 -2.829953 -77.006940 2.000000 + MO| 52 -2.829953 -77.006940 2.000000 + MO| 53 -2.829944 -77.006687 2.000000 + MO| 54 -2.829944 -77.006687 2.000000 + MO| 55 -2.829927 -77.006221 2.000000 + MO| 56 -2.829919 -77.006007 2.000000 + MO| 57 -2.829919 -77.006006 2.000000 + MO| 58 -2.829919 -77.006006 2.000000 + MO| 59 -2.829915 -77.005895 2.000000 + MO| 60 -2.829915 -77.005895 2.000000 + MO| 61 -2.829904 -77.005607 2.000000 + MO| 62 -2.829892 -77.005271 2.000000 + MO| 63 -2.829891 -77.005253 2.000000 + MO| 64 -2.829891 -77.005253 2.000000 + MO| 65 -2.829888 -77.005178 2.000000 + MO| 66 -2.829888 -77.005178 2.000000 + MO| 67 -2.829888 -77.005173 2.000000 + MO| 68 -2.829888 -77.005173 2.000000 + MO| 69 -2.829888 -77.005173 2.000000 + MO| 70 -2.829888 -77.005172 2.000000 + MO| 71 -2.829885 -77.005076 2.000000 + MO| 72 -2.829885 -77.005076 2.000000 + MO| 73 -2.829880 -77.004956 2.000000 + MO| 74 -2.829876 -77.004831 2.000000 + MO| 75 -2.829876 -77.004831 2.000000 + MO| 76 -2.829875 -77.004828 2.000000 + MO| 77 -2.829875 -77.004827 2.000000 + MO| 78 -2.829875 -77.004827 2.000000 + MO| 79 -2.829875 -77.004827 2.000000 + MO| 80 -2.829875 -77.004826 2.000000 + MO| 81 -2.829875 -77.004824 2.000000 + MO| 82 -2.829875 -77.004824 2.000000 + MO| 83 -2.829866 -77.004564 2.000000 + MO| 84 -2.829866 -77.004564 2.000000 + MO| 85 -2.829857 -77.004312 2.000000 + MO| 86 -2.829853 -77.004225 2.000000 + MO| 87 -2.829853 -77.004225 2.000000 + MO| 88 -2.829853 -77.004225 2.000000 + MO| 89 -2.829850 -77.004123 2.000000 + MO| 90 -2.829850 -77.004123 2.000000 + MO| 91 -2.829842 -77.003907 2.000000 + MO| 92 -2.829834 -77.003703 2.000000 + MO| 93 -2.829834 -77.003690 2.000000 + MO| 94 -2.829834 -77.003690 2.000000 + MO| 95 -2.829833 -77.003682 2.000000 + MO| 96 -2.829833 -77.003681 2.000000 + MO| 97 -2.829833 -77.003681 2.000000 + MO| 98 -2.829833 -77.003671 2.000000 + MO| 99 -2.829832 -77.003648 2.000000 + MO| 100 -2.829832 -77.003648 2.000000 + MO| 101 -2.829831 -77.003628 2.000000 + MO| 102 -2.829831 -77.003628 2.000000 + MO| 103 -2.829831 -77.003610 2.000000 + MO| 104 -2.829830 -77.003597 2.000000 + MO| 105 -2.829830 -77.003597 2.000000 + MO| 106 -2.829830 -77.003589 2.000000 + MO| 107 -2.829829 -77.003565 2.000000 + MO| 108 -2.829829 -77.003563 2.000000 + MO| 109 -2.829829 -77.003563 2.000000 + MO| 110 -2.829829 -77.003553 2.000000 + MO| 111 -2.829828 -77.003539 2.000000 + MO| 112 -2.829828 -77.003539 2.000000 + MO| 113 -2.829827 -77.003510 2.000000 + MO| 114 -2.829827 -77.003510 2.000000 + MO| 115 -2.829827 -77.003504 2.000000 + MO| 116 -2.829827 -77.003503 2.000000 + MO| 117 -2.829827 -77.003503 2.000000 + MO| 118 -2.829827 -77.003503 2.000000 + MO| 119 -2.829826 -77.003495 2.000000 + MO| 120 -2.829826 -77.003494 2.000000 + MO| 121 -2.829826 -77.003494 2.000000 + MO| 122 -2.829813 -77.003136 2.000000 + MO| 123 -2.829813 -77.003136 2.000000 + MO| 124 -2.829809 -77.003025 2.000000 + MO| 125 -2.829809 -77.003010 2.000000 + MO| 126 -2.829809 -77.003008 2.000000 + MO| 127 -2.829809 -77.003008 2.000000 + MO| 128 -2.829803 -77.002858 2.000000 + MO| 129 -2.829803 -77.002858 2.000000 + MO| 130 -2.829798 -77.002722 2.000000 + MO| 131 -2.829798 -77.002710 2.000000 + MO| 132 -2.829798 -77.002710 2.000000 + MO| 133 -2.829798 -77.002710 2.000000 + MO| 134 -2.829794 -77.002624 2.000000 + MO| 135 -2.829794 -77.002624 2.000000 + MO| 136 -2.829794 -77.002624 2.000000 + MO| 137 -2.829794 -77.002624 2.000000 + MO| 138 -2.829793 -77.002583 2.000000 + MO| 139 -2.829793 -77.002583 2.000000 + MO| 140 -2.829783 -77.002314 2.000000 + MO| 141 -2.829783 -77.002314 2.000000 + MO| 142 -2.826618 -76.916183 2.000000 + MO| 143 -2.826497 -76.912882 2.000000 + MO| 144 -2.826497 -76.912882 2.000000 + MO| 145 -1.542810 -41.982001 2.000000 + MO| 146 -1.542810 -41.982001 2.000000 + MO| 147 -1.542804 -41.981840 2.000000 + MO| 148 -1.542532 -41.974430 2.000000 + MO| 149 -1.542532 -41.974430 2.000000 + MO| 150 -1.542529 -41.974341 2.000000 + MO| 151 -1.542529 -41.974341 2.000000 + MO| 152 -1.542529 -41.974341 2.000000 + MO| 153 -1.542529 -41.974341 2.000000 + MO| 154 -1.542525 -41.974234 2.000000 + MO| 155 -1.542525 -41.974234 2.000000 + MO| 156 -1.542522 -41.974146 2.000000 + MO| 157 -1.542462 -41.972526 2.000000 + MO| 158 -1.542462 -41.972526 2.000000 + MO| 159 -1.542442 -41.971988 2.000000 + MO| 160 -1.542289 -41.967817 2.000000 + MO| 161 -1.542282 -41.967633 2.000000 + MO| 162 -1.542282 -41.967633 2.000000 + MO| 163 -1.542252 -41.966813 2.000000 + MO| 164 -1.542252 -41.966813 2.000000 + MO| 165 -1.542245 -41.966617 2.000000 + MO| 166 -1.542164 -41.964412 2.000000 + MO| 167 -1.542164 -41.964412 2.000000 + MO| 168 -1.542145 -41.963889 2.000000 + MO| 169 -1.542111 -41.962975 2.000000 + MO| 170 -1.542111 -41.962975 2.000000 + MO| 171 -1.542082 -41.962193 2.000000 + MO| 172 -1.541806 -41.954673 2.000000 + MO| 173 -1.541806 -41.954673 2.000000 + MO| 174 -1.541806 -41.954673 2.000000 + MO| 175 -1.541806 -41.954669 2.000000 + MO| 176 -1.541806 -41.954668 2.000000 + MO| 177 -1.541806 -41.954668 2.000000 + MO| 178 -1.541794 -41.954346 2.000000 + MO| 179 -1.541794 -41.954346 2.000000 + MO| 180 -1.541773 -41.953765 2.000000 + MO| 181 -1.541739 -41.952861 2.000000 + MO| 182 -1.541739 -41.952861 2.000000 + MO| 183 -1.541720 -41.952327 2.000000 + MO| 184 -1.541564 -41.948089 2.000000 + MO| 185 -1.541564 -41.948088 2.000000 + MO| 186 -1.541564 -41.948088 2.000000 + MO| 187 -1.541564 -41.948087 2.000000 + MO| 188 -1.541564 -41.948087 2.000000 + MO| 189 -1.541564 -41.948076 2.000000 + MO| 190 -1.541558 -41.947932 2.000000 + MO| 191 -1.541538 -41.947383 2.000000 + MO| 192 -1.541538 -41.947383 2.000000 + MO| 193 -1.541505 -41.946495 2.000000 + MO| 194 -1.541501 -41.946362 2.000000 + MO| 195 -1.541501 -41.946362 2.000000 + MO| 196 -1.541432 -41.944488 2.000000 + MO| 197 -1.541432 -41.944488 2.000000 + MO| 198 -1.541429 -41.944415 2.000000 + MO| 199 -1.541429 -41.944415 2.000000 + MO| 200 -1.541428 -41.944394 2.000000 + MO| 201 -1.541428 -41.944394 2.000000 + MO| 202 -1.541427 -41.944363 2.000000 + MO| 203 -1.541427 -41.944363 2.000000 + MO| 204 -1.541367 -41.942735 2.000000 + MO| 205 -1.541365 -41.942669 2.000000 + MO| 206 -1.541365 -41.942669 2.000000 + MO| 207 -1.541352 -41.942311 2.000000 + MO| 208 -1.541313 -41.941254 2.000000 + MO| 209 -1.541313 -41.941254 2.000000 + MO| 210 -1.541266 -41.939990 2.000000 + MO| 211 -1.541245 -41.939420 2.000000 + MO| 212 -1.541189 -41.937888 2.000000 + MO| 213 -1.541189 -41.937888 2.000000 + MO| 214 -1.541168 -41.937322 2.000000 + MO| 215 -1.541168 -41.937322 2.000000 + MO| 216 -1.541168 -41.937305 2.000000 + MO| 217 -1.541168 -41.937305 2.000000 + MO| 218 -1.541166 -41.937269 2.000000 + MO| 219 -1.541117 -41.935933 2.000000 + MO| 220 -1.541059 -41.934346 2.000000 + MO| 221 -1.540972 -41.931990 2.000000 + MO| 222 -1.540972 -41.931990 2.000000 + MO| 223 -1.540972 -41.931989 2.000000 + MO| 224 -1.540964 -41.931763 2.000000 + MO| 225 -1.540964 -41.931763 2.000000 + MO| 226 -1.540931 -41.930868 2.000000 + MO| 227 -1.540880 -41.929487 2.000000 + MO| 228 -1.540880 -41.929485 2.000000 + MO| 229 -1.540880 -41.929485 2.000000 + MO| 230 -1.540869 -41.929191 2.000000 + MO| 231 -1.540869 -41.929191 2.000000 + MO| 232 -1.540825 -41.927990 2.000000 + MO| 233 -1.540821 -41.927862 2.000000 + MO| 234 -1.540810 -41.927571 2.000000 + MO| 235 -1.540810 -41.927571 2.000000 + MO| 236 -1.540810 -41.927566 2.000000 + MO| 237 -1.540810 -41.927566 2.000000 + MO| 238 -1.540809 -41.927558 2.000000 + MO| 239 -1.540809 -41.927556 2.000000 + MO| 240 -1.540809 -41.927546 2.000000 + MO| 241 -1.540809 -41.927546 2.000000 + MO| 242 -1.540809 -41.927540 2.000000 + MO| 243 -1.540809 -41.927535 2.000000 + MO| 244 -1.540809 -41.927535 2.000000 + MO| 245 -1.540807 -41.927488 2.000000 + MO| 246 -1.540794 -41.927138 2.000000 + MO| 247 -1.540743 -41.925762 2.000000 + MO| 248 -1.540743 -41.925762 2.000000 + MO| 249 -1.540731 -41.925420 2.000000 + MO| 250 -1.540631 -41.922709 2.000000 + MO| 251 -1.540631 -41.922701 2.000000 + MO| 252 -1.540631 -41.922701 2.000000 + MO| 253 -1.540628 -41.922615 2.000000 + MO| 254 -1.540628 -41.922615 2.000000 + MO| 255 -1.540628 -41.922613 2.000000 + MO| 256 -1.540628 -41.922611 2.000000 + MO| 257 -1.540628 -41.922611 2.000000 + MO| 258 -1.540628 -41.922610 2.000000 + MO| 259 -1.540603 -41.921928 2.000000 + MO| 260 -1.540603 -41.921928 2.000000 + MO| 261 -1.540574 -41.921155 2.000000 + MO| 262 -1.540574 -41.921155 2.000000 + 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MO| 288 -1.540123 -41.908888 2.000000 + MO| 289 -1.540087 -41.907895 2.000000 + MO| 290 -1.540087 -41.907895 2.000000 + MO| 291 -1.540087 -41.907895 2.000000 + MO| 292 -1.540068 -41.907374 2.000000 + MO| 293 -1.540068 -41.907374 2.000000 + MO| 294 -1.540013 -41.905883 2.000000 + MO| 295 -1.539944 -41.904007 2.000000 + MO| 296 -1.539943 -41.903986 2.000000 + MO| 297 -1.539943 -41.903986 2.000000 + MO| 298 -1.539940 -41.903911 2.000000 + MO| 299 -1.539940 -41.903911 2.000000 + MO| 300 -1.539940 -41.903909 2.000000 + MO| 301 -1.539940 -41.903908 2.000000 + MO| 302 -1.539940 -41.903908 2.000000 + MO| 303 -1.539940 -41.903908 2.000000 + MO| 304 -1.539922 -41.903416 2.000000 + MO| 305 -1.539922 -41.903416 2.000000 + MO| 306 -1.539910 -41.903077 2.000000 + MO| 307 -1.539889 -41.902501 2.000000 + MO| 308 -1.539889 -41.902501 2.000000 + MO| 309 -1.539889 -41.902499 2.000000 + MO| 310 -1.539889 -41.902499 2.000000 + MO| 311 -1.539889 -41.902499 2.000000 + MO| 312 -1.539889 -41.902499 2.000000 + 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-4.624437 2.000000 + MO| 1766 -0.169932 -4.624084 2.000000 + MO| 1767 -0.169920 -4.623762 2.000000 + MO| 1768 -0.169376 -4.608958 2.000000 + MO| 1769 -0.169376 -4.608958 2.000000 + MO| 1770 -0.167130 -4.547845 2.000000 + MO| 1771 -0.167130 -4.547845 2.000000 + MO| 1772 -0.166933 -4.542478 2.000000 + MO| 1773 -0.166908 -4.541809 2.000000 + MO| 1774 -0.166697 -4.536069 2.000000 + MO| 1775 -0.166697 -4.536069 2.000000 + MO| 1776 -0.165682 -4.508431 2.000000 + MO| 1777 -0.165682 -4.508431 2.000000 + MO| 1778 -0.165267 -4.497143 2.000000 + MO| 1779 -0.164782 -4.483959 2.000000 + MO| 1780 -0.164782 -4.483958 2.000000 + MO| 1781 -0.164782 -4.483958 2.000000 + MO| 1782 -0.164780 -4.483892 2.000000 + MO| 1783 -0.164775 -4.483763 2.000000 + MO| 1784 -0.164775 -4.483763 2.000000 + MO| 1785 -0.164756 -4.483228 2.000000 + MO| 1786 -0.164696 -4.481611 2.000000 + MO| 1787 -0.164592 -4.478767 2.000000 + MO| 1788 -0.164592 -4.478767 2.000000 + MO| 1789 -0.164534 -4.477189 2.000000 + MO| 1790 -0.164534 -4.477189 2.000000 + MO| 1791 -0.164309 -4.471074 2.000000 + MO| 1792 -0.164309 -4.471074 2.000000 + MO| 1793 -0.164309 -4.471067 2.000000 + MO| 1794 -0.164302 -4.470890 2.000000 + MO| 1795 -0.164302 -4.470890 2.000000 + MO| 1796 -0.164302 -4.470885 2.000000 + MO| 1797 -0.164218 -4.468606 2.000000 + MO| 1798 -0.163784 -4.456776 2.000000 + MO| 1799 -0.163783 -4.456776 2.000000 + MO| 1800 -0.163328 -4.444382 2.000000 + MO| 1801 -0.163328 -4.444382 2.000000 + MO| 1802 -0.163314 -4.443988 2.000000 + MO| 1803 -0.163314 -4.443986 2.000000 + MO| 1804 -0.163314 -4.443986 2.000000 + MO| 1805 -0.163308 -4.443836 2.000000 + MO| 1806 -0.163306 -4.443781 2.000000 + MO| 1807 -0.163272 -4.442866 2.000000 + MO| 1808 -0.163272 -4.442866 2.000000 + MO| 1809 -0.163023 -4.436074 2.000000 + MO| 1810 -0.162166 -4.412754 2.000000 + MO| 1811 -0.162166 -4.412754 2.000000 + MO| 1812 -0.158735 -4.319397 2.000000 + MO| 1813 -0.158735 -4.319397 2.000000 + MO| 1814 -0.158700 -4.318457 2.000000 + MO| 1815 -0.158229 -4.305623 2.000000 + MO| 1816 -0.158229 -4.305623 2.000000 + MO| 1817 -0.158227 -4.305568 2.000000 + MO| 1818 -0.158226 -4.305551 2.000000 + MO| 1819 -0.158218 -4.305327 2.000000 + MO| 1820 -0.158218 -4.305327 2.000000 + MO| 1821 -0.158193 -4.304648 2.000000 + MO| 1822 -0.157659 -4.290112 2.000000 + MO| 1823 -0.157659 -4.290112 2.000000 + MO| 1824 -0.156703 -4.264098 2.000000 + MO| 1825 -0.156703 -4.264098 2.000000 + MO| 1826 -0.156557 -4.260132 2.000000 + MO| 1827 -0.156545 -4.259813 2.000000 + MO| 1828 -0.156267 -4.252246 2.000000 + MO| 1829 -0.156267 -4.252246 2.000000 + MO| 1830 -0.156038 -4.246021 2.000000 + MO| 1831 -0.156029 -4.245763 2.000000 + MO| 1832 -0.156029 -4.245763 2.000000 + MO| 1833 -0.155808 -4.239746 2.000000 + MO| 1834 -0.155598 -4.234039 2.000000 + MO| 1835 -0.155598 -4.234039 2.000000 + MO| 1836 -0.153723 -4.183025 2.000000 + MO| 1837 -0.153330 -4.172325 2.000000 + MO| 1838 -0.153330 -4.172325 2.000000 + MO| 1839 -0.153052 -4.164746 2.000000 + MO| 1840 -0.152920 -4.161175 2.000000 + MO| 1841 -0.152918 -4.161107 2.000000 + MO| 1842 -0.152918 -4.161107 2.000000 + MO| 1843 -0.152909 -4.160860 2.000000 + MO| 1844 -0.152909 -4.160860 2.000000 + MO| 1845 -0.152550 -4.151105 2.000000 + MO| 1846 -0.152372 -4.146246 2.000000 + MO| 1847 -0.152372 -4.146246 2.000000 + MO| 1848 -0.148569 -4.042774 2.000000 + MO| 1849 -0.148496 -4.040772 2.000000 + MO| 1850 -0.148496 -4.040772 2.000000 + MO| 1851 -0.148495 -4.040744 2.000000 + MO| 1852 -0.148444 -4.039358 2.000000 + MO| 1853 -0.148444 -4.039358 2.000000 + MO| 1854 -0.147063 -4.001799 2.000000 + MO| 1855 -0.145630 -3.962807 2.000000 + MO| 1856 -0.145630 -3.962807 2.000000 + MO| 1857 -0.145563 -3.960972 2.000000 + MO| 1858 -0.145302 -3.953882 2.000000 + MO| 1859 -0.145302 -3.953862 2.000000 + MO| 1860 -0.145301 -3.953832 2.000000 + MO| 1861 -0.145301 -3.953832 2.000000 + MO| 1862 -0.145300 -3.953813 2.000000 + MO| 1863 -0.145300 -3.953813 2.000000 + MO| 1864 -0.145294 -3.953638 2.000000 + MO| 1865 -0.144759 -3.939085 2.000000 + MO| 1866 -0.144759 -3.939085 2.000000 + MO| 1867 -0.139862 -3.805827 2.000000 + MO| 1868 -0.136180 -3.705640 2.000000 + MO| 1869 -0.136180 -3.705640 2.000000 + MO| 1870 -0.090759 -2.469668 0.000000 + MO| 1871 -0.090759 -2.469668 0.000000 + MO| 1872 -0.078097 -2.125120 0.000000 + MO| 1873 -0.078097 -2.125120 0.000000 + MO| 1874 -0.073329 -1.995389 0.000000 + MO| 1875 -0.073310 -1.994860 0.000000 + MO| 1876 -0.073310 -1.994860 0.000000 + MO| 1877 -0.073044 -1.987615 0.000000 + MO| 1878 -0.072918 -1.984211 0.000000 + MO| 1879 -0.072918 -1.984211 0.000000 + MO| 1880 -0.067484 -1.836333 0.000000 + MO| 1881 -0.067468 -1.835907 0.000000 + MO| 1882 -0.067468 -1.835906 0.000000 + MO| 1883 -0.067466 -1.835845 0.000000 + MO| 1884 -0.067429 -1.834832 0.000000 + MO| 1885 -0.067429 -1.834831 0.000000 + MO| 1886 -0.067409 -1.834295 0.000000 + MO| 1887 -0.067398 -1.833992 0.000000 + MO| 1888 -0.067398 -1.833991 0.000000 + MO| 1889 -0.067374 -1.833343 0.000000 + MO| 1890 -0.067347 -1.832611 0.000000 + MO| 1891 -0.067347 -1.832611 0.000000 + MO| 1892 -0.067218 -1.829091 0.000000 + MO| 1893 -0.067212 -1.828944 0.000000 + MO| 1894 -0.067212 -1.828940 0.000000 + MO| 1895 -0.067212 -1.828939 0.000000 + MO| 1896 -0.067197 -1.828511 0.000000 + MO| 1897 -0.067196 -1.828510 0.000000 + MO| 1898 -0.067103 -1.825978 0.000000 + MO| 1899 -0.067103 -1.825976 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.136180 a.u. -3.705640 eV + MO| Band gap: 0.045421 a.u. 1.235971 eV + + 1 NoMix/Diag. 0.40E+00 10.0 2.04282822 -12614.3015497085 -1.26E+04 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 1 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.846633 -77.460818 2.000000 + MO| 2 -2.846629 -77.460710 2.000000 + MO| 3 -2.846629 -77.460710 2.000000 + MO| 4 -2.846524 -77.457851 2.000000 + MO| 5 -2.846517 -77.457654 2.000000 + MO| 6 -2.846517 -77.457653 2.000000 + MO| 7 -2.846505 -77.457352 2.000000 + MO| 8 -2.846497 -77.457133 2.000000 + MO| 9 -2.846495 -77.457062 2.000000 + MO| 10 -2.846495 -77.457062 2.000000 + MO| 11 -2.846476 -77.456561 2.000000 + MO| 12 -2.846476 -77.456561 2.000000 + MO| 13 -2.846464 -77.456220 2.000000 + MO| 14 -2.846455 -77.455990 2.000000 + MO| 15 -2.846455 -77.455990 2.000000 + MO| 16 -2.846452 -77.455911 2.000000 + MO| 17 -2.846446 -77.455739 2.000000 + MO| 18 -2.846446 -77.455739 2.000000 + MO| 19 -2.846440 -77.455565 2.000000 + MO| 20 -2.846440 -77.455565 2.000000 + MO| 21 -2.846434 -77.455419 2.000000 + MO| 22 -2.846427 -77.455223 2.000000 + MO| 23 -2.846423 -77.455097 2.000000 + MO| 24 -2.846407 -77.454667 2.000000 + MO| 25 -2.846407 -77.454666 2.000000 + MO| 26 -2.846384 -77.454038 2.000000 + MO| 27 -2.846384 -77.454038 2.000000 + MO| 28 -2.846381 -77.453977 2.000000 + MO| 29 -2.846381 -77.453956 2.000000 + MO| 30 -2.846381 -77.453956 2.000000 + MO| 31 -2.846376 -77.453824 2.000000 + MO| 32 -2.846376 -77.453824 2.000000 + MO| 33 -2.846375 -77.453798 2.000000 + MO| 34 -2.846359 -77.453362 2.000000 + MO| 35 -2.846352 -77.453186 2.000000 + MO| 36 -2.846352 -77.453186 2.000000 + MO| 37 -2.846345 -77.452974 2.000000 + MO| 38 -2.846343 -77.452919 2.000000 + MO| 39 -2.846343 -77.452919 2.000000 + MO| 40 -2.846327 -77.452495 2.000000 + MO| 41 -2.846321 -77.452344 2.000000 + MO| 42 -2.846308 -77.451989 2.000000 + MO| 43 -2.846308 -77.451989 2.000000 + MO| 44 -2.846305 -77.451892 2.000000 + MO| 45 -2.846305 -77.451892 2.000000 + MO| 46 -2.846302 -77.451826 2.000000 + MO| 47 -2.846302 -77.451824 2.000000 + MO| 48 -2.846301 -77.451798 2.000000 + MO| 49 -2.846301 -77.451798 2.000000 + MO| 50 -2.846289 -77.451472 2.000000 + MO| 51 -2.846288 -77.451444 2.000000 + MO| 52 -2.846288 -77.451443 2.000000 + MO| 53 -2.846280 -77.451218 2.000000 + MO| 54 -2.846280 -77.451218 2.000000 + MO| 55 -2.846277 -77.451142 2.000000 + MO| 56 -2.846277 -77.451142 2.000000 + MO| 57 -2.846277 -77.451126 2.000000 + MO| 58 -2.846260 -77.450681 2.000000 + MO| 59 -2.846257 -77.450579 2.000000 + MO| 60 -2.846257 -77.450579 2.000000 + MO| 61 -2.846245 -77.450262 2.000000 + MO| 62 -2.846245 -77.450257 2.000000 + MO| 63 -2.846245 -77.450257 2.000000 + MO| 64 -2.846238 -77.450082 2.000000 + MO| 65 -2.846234 -77.449953 2.000000 + MO| 66 -2.846233 -77.449948 2.000000 + MO| 67 -2.846233 -77.449948 2.000000 + MO| 68 -2.846232 -77.449922 2.000000 + MO| 69 -2.846232 -77.449921 2.000000 + MO| 70 -2.846232 -77.449921 2.000000 + MO| 71 -2.846227 -77.449784 2.000000 + MO| 72 -2.846223 -77.449658 2.000000 + MO| 73 -2.846223 -77.449658 2.000000 + MO| 74 -2.846220 -77.449585 2.000000 + MO| 75 -2.846220 -77.449585 2.000000 + MO| 76 -2.846220 -77.449581 2.000000 + MO| 77 -2.846216 -77.449469 2.000000 + MO| 78 -2.846215 -77.449453 2.000000 + MO| 79 -2.846215 -77.449453 2.000000 + MO| 80 -2.846209 -77.449272 2.000000 + MO| 81 -2.846209 -77.449272 2.000000 + MO| 82 -2.846207 -77.449232 2.000000 + MO| 83 -2.846202 -77.449082 2.000000 + MO| 84 -2.846199 -77.449002 2.000000 + MO| 85 -2.846199 -77.449002 2.000000 + MO| 86 -2.846195 -77.448893 2.000000 + MO| 87 -2.846195 -77.448893 2.000000 + MO| 88 -2.846190 -77.448774 2.000000 + MO| 89 -2.846188 -77.448722 2.000000 + MO| 90 -2.846188 -77.448722 2.000000 + MO| 91 -2.846180 -77.448484 2.000000 + MO| 92 -2.846179 -77.448460 2.000000 + MO| 93 -2.846179 -77.448460 2.000000 + MO| 94 -2.846178 -77.448451 2.000000 + MO| 95 -2.846178 -77.448451 2.000000 + MO| 96 -2.846178 -77.448435 2.000000 + MO| 97 -2.846178 -77.448432 2.000000 + MO| 98 -2.846177 -77.448423 2.000000 + MO| 99 -2.846177 -77.448412 2.000000 + MO| 100 -2.846177 -77.448412 2.000000 + MO| 101 -2.846176 -77.448383 2.000000 + MO| 102 -2.846176 -77.448383 2.000000 + MO| 103 -2.846175 -77.448364 2.000000 + MO| 104 -2.846175 -77.448364 2.000000 + MO| 105 -2.846175 -77.448356 2.000000 + MO| 106 -2.846174 -77.448325 2.000000 + MO| 107 -2.846174 -77.448325 2.000000 + MO| 108 -2.846172 -77.448286 2.000000 + MO| 109 -2.846171 -77.448253 2.000000 + MO| 110 -2.846168 -77.448164 2.000000 + MO| 111 -2.846168 -77.448164 2.000000 + MO| 112 -2.846162 -77.448019 2.000000 + MO| 113 -2.846160 -77.447954 2.000000 + MO| 114 -2.846160 -77.447954 2.000000 + MO| 115 -2.846157 -77.447881 2.000000 + MO| 116 -2.846157 -77.447877 2.000000 + MO| 117 -2.846152 -77.447734 2.000000 + MO| 118 -2.846152 -77.447734 2.000000 + MO| 119 -2.846150 -77.447676 2.000000 + MO| 120 -2.846148 -77.447633 2.000000 + MO| 121 -2.846148 -77.447633 2.000000 + MO| 122 -2.846146 -77.447568 2.000000 + MO| 123 -2.846146 -77.447568 2.000000 + MO| 124 -2.846145 -77.447555 2.000000 + MO| 125 -2.846143 -77.447500 2.000000 + MO| 126 -2.846143 -77.447500 2.000000 + MO| 127 -2.846138 -77.447361 2.000000 + MO| 128 -2.846136 -77.447291 2.000000 + MO| 129 -2.846136 -77.447291 2.000000 + MO| 130 -2.846120 -77.446877 2.000000 + MO| 131 -2.846119 -77.446847 2.000000 + MO| 132 -2.846119 -77.446847 2.000000 + MO| 133 -2.846089 -77.446019 2.000000 + MO| 134 -2.846089 -77.446019 2.000000 + MO| 135 -2.846088 -77.446005 2.000000 + MO| 136 -2.845658 -77.434305 2.000000 + MO| 137 -2.845616 -77.433147 2.000000 + MO| 138 -2.845616 -77.433147 2.000000 + MO| 139 -2.845542 -77.431132 2.000000 + MO| 140 -2.845504 -77.430102 2.000000 + MO| 141 -2.845500 -77.430001 2.000000 + MO| 142 -2.845500 -77.430001 2.000000 + MO| 143 -2.845474 -77.429291 2.000000 + MO| 144 -2.845474 -77.429291 2.000000 + MO| 145 -1.556733 -42.360860 2.000000 + MO| 146 -1.556733 -42.360860 2.000000 + MO| 147 -1.556701 -42.359998 2.000000 + MO| 148 -1.556478 -42.353932 2.000000 + MO| 149 -1.556478 -42.353932 2.000000 + MO| 150 -1.556452 -42.353225 2.000000 + MO| 151 -1.556447 -42.353068 2.000000 + MO| 152 -1.556443 -42.352964 2.000000 + MO| 153 -1.556443 -42.352964 2.000000 + MO| 154 -1.556429 -42.352582 2.000000 + MO| 155 -1.556429 -42.352582 2.000000 + MO| 156 -1.556423 -42.352414 2.000000 + MO| 157 -1.556418 -42.352283 2.000000 + MO| 158 -1.556418 -42.352283 2.000000 + MO| 159 -1.556340 -42.350163 2.000000 + MO| 160 -1.556223 -42.346985 2.000000 + MO| 161 -1.556218 -42.346856 2.000000 + MO| 162 -1.556218 -42.346856 2.000000 + MO| 163 -1.556201 -42.346373 2.000000 + MO| 164 -1.556201 -42.346373 2.000000 + MO| 165 -1.556135 -42.344590 2.000000 + MO| 166 -1.556090 -42.343365 2.000000 + MO| 167 -1.556090 -42.343365 2.000000 + MO| 168 -1.556076 -42.342983 2.000000 + MO| 169 -1.556071 -42.342835 2.000000 + MO| 170 -1.556071 -42.342835 2.000000 + MO| 171 -1.555985 -42.340513 2.000000 + MO| 172 -1.555776 -42.334829 2.000000 + MO| 173 -1.555770 -42.334646 2.000000 + MO| 174 -1.555770 -42.334646 2.000000 + MO| 175 -1.555748 -42.334069 2.000000 + MO| 176 -1.555737 -42.333763 2.000000 + MO| 177 -1.555737 -42.333763 2.000000 + MO| 178 -1.555723 -42.333370 2.000000 + MO| 179 -1.555719 -42.333258 2.000000 + MO| 180 -1.555719 -42.333258 2.000000 + MO| 181 -1.555695 -42.332614 2.000000 + MO| 182 -1.555695 -42.332614 2.000000 + MO| 183 -1.555645 -42.331264 2.000000 + MO| 184 -1.555550 -42.328668 2.000000 + MO| 185 -1.555532 -42.328186 2.000000 + MO| 186 -1.555532 -42.328186 2.000000 + MO| 187 -1.555524 -42.327963 2.000000 + MO| 188 -1.555506 -42.327479 2.000000 + MO| 189 -1.555506 -42.327479 2.000000 + MO| 190 -1.555495 -42.327161 2.000000 + MO| 191 -1.555485 -42.326906 2.000000 + MO| 192 -1.555485 -42.326906 2.000000 + MO| 193 -1.555477 -42.326681 2.000000 + MO| 194 -1.555477 -42.326681 2.000000 + MO| 195 -1.555385 -42.324168 2.000000 + MO| 196 -1.555382 -42.324090 2.000000 + MO| 197 -1.555378 -42.323979 2.000000 + MO| 198 -1.555378 -42.323979 2.000000 + MO| 199 -1.555376 -42.323927 2.000000 + MO| 200 -1.555376 -42.323927 2.000000 + MO| 201 -1.555372 -42.323835 2.000000 + MO| 202 -1.555369 -42.323735 2.000000 + MO| 203 -1.555362 -42.323541 2.000000 + MO| 204 -1.555362 -42.323541 2.000000 + MO| 205 -1.555335 -42.322827 2.000000 + MO| 206 -1.555335 -42.322827 2.000000 + MO| 207 -1.555303 -42.321954 2.000000 + MO| 208 -1.555287 -42.321509 2.000000 + MO| 209 -1.555266 -42.320945 2.000000 + MO| 210 -1.555266 -42.320945 2.000000 + MO| 211 -1.555196 -42.319028 2.000000 + MO| 212 -1.555196 -42.319028 2.000000 + MO| 213 -1.554992 -42.313487 2.000000 + MO| 214 -1.554825 -42.308927 2.000000 + MO| 215 -1.554810 -42.308540 2.000000 + MO| 216 -1.554804 -42.308372 2.000000 + MO| 217 -1.554804 -42.308372 2.000000 + MO| 218 -1.554782 -42.307767 2.000000 + MO| 219 -1.554782 -42.307767 2.000000 + MO| 220 -1.554782 -42.307765 2.000000 + MO| 221 -1.554781 -42.307737 2.000000 + MO| 222 -1.554780 -42.307725 2.000000 + MO| 223 -1.554780 -42.307725 2.000000 + MO| 224 -1.554775 -42.307573 2.000000 + MO| 225 -1.554767 -42.307369 2.000000 + MO| 226 -1.554767 -42.307369 2.000000 + MO| 227 -1.554753 -42.306975 2.000000 + MO| 228 -1.554726 -42.306253 2.000000 + MO| 229 -1.554726 -42.306253 2.000000 + MO| 230 -1.554685 -42.305121 2.000000 + MO| 231 -1.554636 -42.303784 2.000000 + MO| 232 -1.554636 -42.303784 2.000000 + MO| 233 -1.554504 -42.300193 2.000000 + MO| 234 -1.554421 -42.297951 2.000000 + MO| 235 -1.554421 -42.297951 2.000000 + MO| 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-5.051085 2.000000 + MO| 1714 -0.185604 -5.050530 2.000000 + MO| 1715 -0.185604 -5.050530 2.000000 + MO| 1716 -0.185576 -5.049790 2.000000 + MO| 1717 -0.185516 -5.048143 2.000000 + MO| 1718 -0.185516 -5.048143 2.000000 + MO| 1719 -0.185509 -5.047970 2.000000 + MO| 1720 -0.185296 -5.042149 2.000000 + MO| 1721 -0.185296 -5.042149 2.000000 + MO| 1722 -0.184109 -5.009850 2.000000 + MO| 1723 -0.184109 -5.009850 2.000000 + MO| 1724 -0.183492 -4.993063 2.000000 + MO| 1725 -0.183434 -4.991484 2.000000 + MO| 1726 -0.183428 -4.991339 2.000000 + MO| 1727 -0.183428 -4.991339 2.000000 + MO| 1728 -0.183352 -4.989268 2.000000 + MO| 1729 -0.183352 -4.989267 2.000000 + MO| 1730 -0.183348 -4.989156 2.000000 + MO| 1731 -0.183334 -4.988767 2.000000 + MO| 1732 -0.182983 -4.979218 2.000000 + MO| 1733 -0.182983 -4.979218 2.000000 + MO| 1734 -0.181286 -4.933038 2.000000 + MO| 1735 -0.181286 -4.933038 2.000000 + MO| 1736 -0.180856 -4.921355 2.000000 + MO| 1737 -0.178672 -4.861909 2.000000 + MO| 1738 -0.178351 -4.853175 2.000000 + MO| 1739 -0.178351 -4.853175 2.000000 + MO| 1740 -0.175239 -4.768499 2.000000 + MO| 1741 -0.175239 -4.768499 2.000000 + MO| 1742 -0.174770 -4.755732 2.000000 + MO| 1743 -0.174666 -4.752914 2.000000 + MO| 1744 -0.174666 -4.752914 2.000000 + MO| 1745 -0.174664 -4.752849 2.000000 + MO| 1746 -0.174658 -4.752697 2.000000 + MO| 1747 -0.174653 -4.752542 2.000000 + MO| 1748 -0.174642 -4.752249 2.000000 + MO| 1749 -0.174642 -4.752249 2.000000 + MO| 1750 -0.174519 -4.748895 2.000000 + MO| 1751 -0.174519 -4.748895 2.000000 + MO| 1752 -0.174369 -4.744822 2.000000 + MO| 1753 -0.174347 -4.744213 2.000000 + MO| 1754 -0.174345 -4.744163 2.000000 + MO| 1755 -0.174345 -4.744163 2.000000 + MO| 1756 -0.173952 -4.733477 2.000000 + MO| 1757 -0.173952 -4.733477 2.000000 + MO| 1758 -0.172586 -4.696295 2.000000 + MO| 1759 -0.172586 -4.696295 2.000000 + MO| 1760 -0.171983 -4.679901 2.000000 + MO| 1761 -0.171705 -4.672339 2.000000 + MO| 1762 -0.171695 -4.672063 2.000000 + MO| 1763 -0.171692 -4.671965 2.000000 + MO| 1764 -0.171692 -4.671965 2.000000 + MO| 1765 -0.171677 -4.671570 2.000000 + MO| 1766 -0.171677 -4.671570 2.000000 + MO| 1767 -0.171642 -4.670614 2.000000 + MO| 1768 -0.171344 -4.662503 2.000000 + MO| 1769 -0.171344 -4.662503 2.000000 + MO| 1770 -0.170442 -4.637968 2.000000 + MO| 1771 -0.170442 -4.637968 2.000000 + MO| 1772 -0.170372 -4.636046 2.000000 + MO| 1773 -0.170315 -4.634515 2.000000 + MO| 1774 -0.170062 -4.627618 2.000000 + MO| 1775 -0.170062 -4.627618 2.000000 + MO| 1776 -0.168343 -4.580848 2.000000 + MO| 1777 -0.168343 -4.580848 2.000000 + MO| 1778 -0.167812 -4.566384 2.000000 + MO| 1779 -0.167706 -4.563508 2.000000 + MO| 1780 -0.167661 -4.562283 2.000000 + MO| 1781 -0.167661 -4.562283 2.000000 + MO| 1782 -0.167659 -4.562240 2.000000 + MO| 1783 -0.167657 -4.562191 2.000000 + MO| 1784 -0.167657 -4.562191 2.000000 + MO| 1785 -0.167648 -4.561927 2.000000 + MO| 1786 -0.167378 -4.554599 2.000000 + MO| 1787 -0.167378 -4.554599 2.000000 + MO| 1788 -0.166861 -4.540528 2.000000 + MO| 1789 -0.166861 -4.540528 2.000000 + MO| 1790 -0.166826 -4.539577 2.000000 + MO| 1791 -0.166826 -4.539566 2.000000 + MO| 1792 -0.166826 -4.539566 2.000000 + MO| 1793 -0.166825 -4.539529 2.000000 + MO| 1794 -0.166818 -4.539344 2.000000 + MO| 1795 -0.166807 -4.539051 2.000000 + MO| 1796 -0.166807 -4.539051 2.000000 + MO| 1797 -0.166764 -4.537889 2.000000 + MO| 1798 -0.166426 -4.528671 2.000000 + MO| 1799 -0.166426 -4.528671 2.000000 + MO| 1800 -0.166262 -4.524231 2.000000 + MO| 1801 -0.166008 -4.517294 2.000000 + MO| 1802 -0.166008 -4.517294 2.000000 + MO| 1803 -0.165526 -4.504183 2.000000 + MO| 1804 -0.165524 -4.504137 2.000000 + MO| 1805 -0.165523 -4.504106 2.000000 + MO| 1806 -0.165523 -4.504106 2.000000 + MO| 1807 -0.165521 -4.504046 2.000000 + MO| 1808 -0.165521 -4.504046 2.000000 + MO| 1809 -0.165443 -4.501929 2.000000 + MO| 1810 -0.164737 -4.482725 2.000000 + MO| 1811 -0.164737 -4.482725 2.000000 + MO| 1812 -0.161458 -4.393485 2.000000 + MO| 1813 -0.161458 -4.393485 2.000000 + MO| 1814 -0.161350 -4.390567 2.000000 + MO| 1815 -0.160938 -4.379346 2.000000 + MO| 1816 -0.160908 -4.378529 2.000000 + MO| 1817 -0.160905 -4.378447 2.000000 + MO| 1818 -0.160905 -4.378447 2.000000 + MO| 1819 -0.160898 -4.378270 2.000000 + MO| 1820 -0.160898 -4.378270 2.000000 + MO| 1821 -0.160874 -4.377614 2.000000 + MO| 1822 -0.160517 -4.367902 2.000000 + MO| 1823 -0.160517 -4.367902 2.000000 + MO| 1824 -0.160026 -4.354538 2.000000 + MO| 1825 -0.160026 -4.354538 2.000000 + MO| 1826 -0.159927 -4.351822 2.000000 + MO| 1827 -0.159897 -4.351019 2.000000 + MO| 1828 -0.159620 -4.343491 2.000000 + MO| 1829 -0.159620 -4.343491 2.000000 + MO| 1830 -0.159415 -4.337895 2.000000 + MO| 1831 -0.159411 -4.337798 2.000000 + MO| 1832 -0.159411 -4.337798 2.000000 + MO| 1833 -0.159270 -4.333967 2.000000 + MO| 1834 -0.159006 -4.326767 2.000000 + MO| 1835 -0.159006 -4.326767 2.000000 + MO| 1836 -0.156477 -4.257957 2.000000 + MO| 1837 -0.156323 -4.253769 2.000000 + MO| 1838 -0.156323 -4.253769 2.000000 + MO| 1839 -0.156321 -4.253704 2.000000 + MO| 1840 -0.156237 -4.251421 2.000000 + MO| 1841 -0.156237 -4.251421 2.000000 + MO| 1842 -0.155914 -4.242631 2.000000 + MO| 1843 -0.155836 -4.240504 2.000000 + MO| 1844 -0.155836 -4.240504 2.000000 + MO| 1845 -0.155607 -4.234271 2.000000 + MO| 1846 -0.155262 -4.224887 2.000000 + MO| 1847 -0.155262 -4.224887 2.000000 + MO| 1848 -0.151978 -4.135524 2.000000 + MO| 1849 -0.151832 -4.131547 2.000000 + MO| 1850 -0.151832 -4.131547 2.000000 + MO| 1851 -0.151831 -4.131523 2.000000 + MO| 1852 -0.151778 -4.130093 2.000000 + MO| 1853 -0.151778 -4.130093 2.000000 + MO| 1854 -0.150371 -4.091797 2.000000 + MO| 1855 -0.149295 -4.062515 2.000000 + MO| 1856 -0.149295 -4.062515 2.000000 + MO| 1857 -0.149217 -4.060403 2.000000 + MO| 1858 -0.148936 -4.052765 2.000000 + MO| 1859 -0.148930 -4.052586 2.000000 + MO| 1860 -0.148929 -4.052567 2.000000 + MO| 1861 -0.148929 -4.052567 2.000000 + MO| 1862 -0.148927 -4.052504 2.000000 + MO| 1863 -0.148927 -4.052504 2.000000 + MO| 1864 -0.148910 -4.052037 2.000000 + MO| 1865 -0.148510 -4.041161 2.000000 + MO| 1866 -0.148510 -4.041161 2.000000 + MO| 1867 -0.144099 -3.921128 2.000000 + MO| 1868 -0.140281 -3.817241 2.000000 + MO| 1869 -0.140281 -3.817241 2.000000 + MO| 1870 -0.096749 -2.632665 0.000000 + MO| 1871 -0.096749 -2.632664 0.000000 + MO| 1872 -0.083635 -2.275823 0.000000 + MO| 1873 -0.083635 -2.275823 0.000000 + MO| 1874 -0.076089 -2.070488 0.000000 + MO| 1875 -0.076085 -2.070389 0.000000 + MO| 1876 -0.076085 -2.070389 0.000000 + MO| 1877 -0.075825 -2.063307 0.000000 + MO| 1878 -0.075707 -2.060105 0.000000 + MO| 1879 -0.075707 -2.060105 0.000000 + MO| 1880 -0.072436 -1.971091 0.000000 + MO| 1881 -0.072413 -1.970458 0.000000 + MO| 1882 -0.072413 -1.970448 0.000000 + MO| 1883 -0.072413 -1.970448 0.000000 + MO| 1884 -0.072411 -1.970410 0.000000 + MO| 1885 -0.072411 -1.970410 0.000000 + MO| 1886 -0.072402 -1.970162 0.000000 + MO| 1887 -0.072381 -1.969589 0.000000 + MO| 1888 -0.072304 -1.967501 0.000000 + MO| 1889 -0.072304 -1.967501 0.000000 + MO| 1890 -0.071603 -1.948421 0.000000 + MO| 1891 -0.071603 -1.948421 0.000000 + MO| 1892 -0.070710 -1.924129 0.000000 + MO| 1893 -0.070678 -1.923250 0.000000 + MO| 1894 -0.070676 -1.923195 0.000000 + MO| 1895 -0.070676 -1.923195 0.000000 + MO| 1896 -0.070674 -1.923144 0.000000 + MO| 1897 -0.070674 -1.923136 0.000000 + MO| 1898 -0.070674 -1.923136 0.000000 + MO| 1899 -0.070668 -1.922966 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.140281 a.u. -3.817241 eV + MO| Band gap: 0.043532 a.u. 1.184576 eV + + 2 Broy./Diag. 0.40E+00 10.8 0.04194340 -12615.7375336028 -1.44E+00 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 2 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.862004 -77.879080 2.000000 + MO| 2 -2.861882 -77.875779 2.000000 + MO| 3 -2.861882 -77.875779 2.000000 + MO| 4 -2.861221 -77.857786 2.000000 + MO| 5 -2.861221 -77.857786 2.000000 + MO| 6 -2.861214 -77.857579 2.000000 + MO| 7 -2.860653 -77.842324 2.000000 + MO| 8 -2.860653 -77.842324 2.000000 + MO| 9 -2.860652 -77.842312 2.000000 + MO| 10 -2.860566 -77.839956 2.000000 + MO| 11 -2.860565 -77.839946 2.000000 + MO| 12 -2.860565 -77.839946 2.000000 + MO| 13 -2.860460 -77.837082 2.000000 + MO| 14 -2.860442 -77.836585 2.000000 + MO| 15 -2.860442 -77.836585 2.000000 + MO| 16 -2.860431 -77.836278 2.000000 + MO| 17 -2.860423 -77.836072 2.000000 + MO| 18 -2.860423 -77.836072 2.000000 + MO| 19 -2.860408 -77.835647 2.000000 + MO| 20 -2.860391 -77.835200 2.000000 + MO| 21 -2.860389 -77.835138 2.000000 + MO| 22 -2.860389 -77.835138 2.000000 + MO| 23 -2.860382 -77.834958 2.000000 + MO| 24 -2.860380 -77.834902 2.000000 + MO| 25 -2.860380 -77.834902 2.000000 + MO| 26 -2.860366 -77.834524 2.000000 + MO| 27 -2.860366 -77.834524 2.000000 + MO| 28 -2.860354 -77.834189 2.000000 + MO| 29 -2.860340 -77.833812 2.000000 + MO| 30 -2.860340 -77.833812 2.000000 + MO| 31 -2.860324 -77.833366 2.000000 + MO| 32 -2.860323 -77.833354 2.000000 + MO| 33 -2.860323 -77.833349 2.000000 + MO| 34 -2.860323 -77.833349 2.000000 + MO| 35 -2.860320 -77.833265 2.000000 + MO| 36 -2.860320 -77.833265 2.000000 + MO| 37 -2.860310 -77.832984 2.000000 + MO| 38 -2.860303 -77.832798 2.000000 + MO| 39 -2.860299 -77.832700 2.000000 + MO| 40 -2.860299 -77.832700 2.000000 + MO| 41 -2.860291 -77.832481 2.000000 + MO| 42 -2.860287 -77.832371 2.000000 + MO| 43 -2.860287 -77.832371 2.000000 + MO| 44 -2.860270 -77.831900 2.000000 + MO| 45 -2.860270 -77.831900 2.000000 + MO| 46 -2.860257 -77.831541 2.000000 + MO| 47 -2.860254 -77.831474 2.000000 + MO| 48 -2.860254 -77.831474 2.000000 + MO| 49 -2.860250 -77.831366 2.000000 + MO| 50 -2.860249 -77.831328 2.000000 + MO| 51 -2.860249 -77.831325 2.000000 + MO| 52 -2.860249 -77.831325 2.000000 + MO| 53 -2.860239 -77.831068 2.000000 + MO| 54 -2.860239 -77.831068 2.000000 + MO| 55 -2.860237 -77.830998 2.000000 + MO| 56 -2.860237 -77.830998 2.000000 + MO| 57 -2.860234 -77.830926 2.000000 + MO| 58 -2.860231 -77.830850 2.000000 + MO| 59 -2.860225 -77.830686 2.000000 + MO| 60 -2.860225 -77.830686 2.000000 + MO| 61 -2.860214 -77.830387 2.000000 + MO| 62 -2.860206 -77.830167 2.000000 + MO| 63 -2.860206 -77.830167 2.000000 + MO| 64 -2.860206 -77.830158 2.000000 + MO| 65 -2.860204 -77.830106 2.000000 + MO| 66 -2.860194 -77.829833 2.000000 + MO| 67 -2.860194 -77.829833 2.000000 + MO| 68 -2.860185 -77.829594 2.000000 + MO| 69 -2.860185 -77.829594 2.000000 + MO| 70 -2.860182 -77.829511 2.000000 + MO| 71 -2.860182 -77.829502 2.000000 + MO| 72 -2.860182 -77.829502 2.000000 + MO| 73 -2.860181 -77.829478 2.000000 + MO| 74 -2.860177 -77.829368 2.000000 + MO| 75 -2.860177 -77.829368 2.000000 + MO| 76 -2.860175 -77.829315 2.000000 + MO| 77 -2.860175 -77.829315 2.000000 + MO| 78 -2.860171 -77.829214 2.000000 + MO| 79 -2.860170 -77.829193 2.000000 + MO| 80 -2.860169 -77.829170 2.000000 + MO| 81 -2.860169 -77.829170 2.000000 + MO| 82 -2.860165 -77.829047 2.000000 + MO| 83 -2.860160 -77.828903 2.000000 + MO| 84 -2.860160 -77.828903 2.000000 + MO| 85 -2.860154 -77.828753 2.000000 + MO| 86 -2.860153 -77.828724 2.000000 + MO| 87 -2.860153 -77.828724 2.000000 + MO| 88 -2.860149 -77.828621 2.000000 + MO| 89 -2.860148 -77.828572 2.000000 + MO| 90 -2.860148 -77.828572 2.000000 + MO| 91 -2.860147 -77.828567 2.000000 + MO| 92 -2.860138 -77.828308 2.000000 + MO| 93 -2.860138 -77.828308 2.000000 + MO| 94 -2.860137 -77.828294 2.000000 + MO| 95 -2.860134 -77.828216 2.000000 + MO| 96 -2.860131 -77.828129 2.000000 + MO| 97 -2.860131 -77.828129 2.000000 + MO| 98 -2.860131 -77.828109 2.000000 + MO| 99 -2.860131 -77.828109 2.000000 + MO| 100 -2.860129 -77.828069 2.000000 + MO| 101 -2.860129 -77.828061 2.000000 + MO| 102 -2.860126 -77.827999 2.000000 + MO| 103 -2.860126 -77.827999 2.000000 + MO| 104 -2.860125 -77.827964 2.000000 + MO| 105 -2.860125 -77.827964 2.000000 + MO| 106 -2.860124 -77.827937 2.000000 + MO| 107 -2.860124 -77.827933 2.000000 + MO| 108 -2.860124 -77.827933 2.000000 + MO| 109 -2.860124 -77.827926 2.000000 + MO| 110 -2.860117 -77.827737 2.000000 + MO| 111 -2.860117 -77.827737 2.000000 + MO| 112 -2.860115 -77.827700 2.000000 + MO| 113 -2.860114 -77.827652 2.000000 + MO| 114 -2.860114 -77.827652 2.000000 + MO| 115 -2.860106 -77.827454 2.000000 + MO| 116 -2.860106 -77.827439 2.000000 + MO| 117 -2.860106 -77.827439 2.000000 + MO| 118 -2.860102 -77.827327 2.000000 + MO| 119 -2.860102 -77.827327 2.000000 + MO| 120 -2.860101 -77.827295 2.000000 + MO| 121 -2.860099 -77.827246 2.000000 + MO| 122 -2.860093 -77.827101 2.000000 + MO| 123 -2.860093 -77.827101 2.000000 + MO| 124 -2.860092 -77.827050 2.000000 + MO| 125 -2.860090 -77.827008 2.000000 + MO| 126 -2.860089 -77.826984 2.000000 + MO| 127 -2.860089 -77.826984 2.000000 + MO| 128 -2.860084 -77.826850 2.000000 + MO| 129 -2.860084 -77.826850 2.000000 + MO| 130 -2.860078 -77.826670 2.000000 + MO| 131 -2.860077 -77.826648 2.000000 + MO| 132 -2.860077 -77.826648 2.000000 + MO| 133 -2.860056 -77.826069 2.000000 + MO| 134 -2.860055 -77.826065 2.000000 + MO| 135 -2.860055 -77.826065 2.000000 + MO| 136 -2.859997 -77.824477 2.000000 + MO| 137 -2.859997 -77.824477 2.000000 + MO| 138 -2.859997 -77.824468 2.000000 + MO| 139 -2.859161 -77.801733 2.000000 + MO| 140 -2.859161 -77.801733 2.000000 + MO| 141 -2.859160 -77.801702 2.000000 + MO| 142 -2.859084 -77.799638 2.000000 + MO| 143 -2.859081 -77.799562 2.000000 + MO| 144 -2.859081 -77.799562 2.000000 + MO| 145 -1.569352 -42.704228 2.000000 + MO| 146 -1.569352 -42.704228 2.000000 + MO| 147 -1.568341 -42.676724 2.000000 + MO| 148 -1.567923 -42.665344 2.000000 + MO| 149 -1.567913 -42.665070 2.000000 + MO| 150 -1.567913 -42.665070 2.000000 + MO| 151 -1.567708 -42.659517 2.000000 + MO| 152 -1.567704 -42.659382 2.000000 + MO| 153 -1.567704 -42.659382 2.000000 + MO| 154 -1.567679 -42.658715 2.000000 + MO| 155 -1.567672 -42.658534 2.000000 + MO| 156 -1.567672 -42.658534 2.000000 + MO| 157 -1.567647 -42.657837 2.000000 + MO| 158 -1.567647 -42.657837 2.000000 + MO| 159 -1.567605 -42.656708 2.000000 + MO| 160 -1.567573 -42.655820 2.000000 + MO| 161 -1.567557 -42.655406 2.000000 + MO| 162 -1.567557 -42.655406 2.000000 + MO| 163 -1.567517 -42.654312 2.000000 + MO| 164 -1.567475 -42.653158 2.000000 + MO| 165 -1.567475 -42.653158 2.000000 + MO| 166 -1.567369 -42.650289 2.000000 + MO| 167 -1.567358 -42.649968 2.000000 + MO| 168 -1.567358 -42.649968 2.000000 + MO| 169 -1.567339 -42.649459 2.000000 + MO| 170 -1.567339 -42.649459 2.000000 + MO| 171 -1.567246 -42.646932 2.000000 + MO| 172 -1.567235 -42.646644 2.000000 + MO| 173 -1.567192 -42.645453 2.000000 + MO| 174 -1.567192 -42.645453 2.000000 + MO| 175 -1.567065 -42.642012 2.000000 + MO| 176 -1.567047 -42.641526 2.000000 + MO| 177 -1.567047 -42.641526 2.000000 + MO| 178 -1.567020 -42.640795 2.000000 + MO| 179 -1.566996 -42.640131 2.000000 + MO| 180 -1.566996 -42.640131 2.000000 + MO| 181 -1.566959 -42.639133 2.000000 + MO| 182 -1.566959 -42.639133 2.000000 + MO| 183 -1.566916 -42.637954 2.000000 + MO| 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MO| 1662 -0.195563 -5.321547 2.000000 + MO| 1663 -0.195555 -5.321321 2.000000 + MO| 1664 -0.195530 -5.320630 2.000000 + MO| 1665 -0.195530 -5.320630 2.000000 + MO| 1666 -0.193438 -5.263704 2.000000 + MO| 1667 -0.193438 -5.263703 2.000000 + MO| 1668 -0.192946 -5.250332 2.000000 + MO| 1669 -0.192898 -5.249019 2.000000 + MO| 1670 -0.192892 -5.248860 2.000000 + MO| 1671 -0.192892 -5.248860 2.000000 + MO| 1672 -0.189432 -5.154712 2.000000 + MO| 1673 -0.189432 -5.154712 2.000000 + MO| 1674 -0.189249 -5.149721 2.000000 + MO| 1675 -0.186635 -5.078590 2.000000 + MO| 1676 -0.186604 -5.077747 2.000000 + MO| 1677 -0.186604 -5.077747 2.000000 + MO| 1678 -0.186509 -5.075182 2.000000 + MO| 1679 -0.186509 -5.075181 2.000000 + MO| 1680 -0.186464 -5.073934 2.000000 + MO| 1681 -0.186464 -5.073934 2.000000 + MO| 1682 -0.186447 -5.073482 2.000000 + MO| 1683 -0.186416 -5.072650 2.000000 + MO| 1684 -0.186416 -5.072650 2.000000 + MO| 1685 -0.186376 -5.071554 2.000000 + MO| 1686 -0.186313 -5.069840 2.000000 + MO| 1687 -0.186150 -5.065391 2.000000 + MO| 1688 -0.186150 -5.065390 2.000000 + MO| 1689 -0.186097 -5.063950 2.000000 + MO| 1690 -0.186085 -5.063634 2.000000 + MO| 1691 -0.186085 -5.063634 2.000000 + MO| 1692 -0.185105 -5.036960 2.000000 + MO| 1693 -0.184864 -5.030406 2.000000 + MO| 1694 -0.184809 -5.028900 2.000000 + MO| 1695 -0.184809 -5.028900 2.000000 + MO| 1696 -0.184765 -5.027722 2.000000 + MO| 1697 -0.184755 -5.027437 2.000000 + MO| 1698 -0.184755 -5.027437 2.000000 + MO| 1699 -0.184555 -5.021993 2.000000 + MO| 1700 -0.184555 -5.021993 2.000000 + MO| 1701 -0.184039 -5.007967 2.000000 + MO| 1702 -0.184000 -5.006888 2.000000 + MO| 1703 -0.183989 -5.006593 2.000000 + MO| 1704 -0.183989 -5.006593 2.000000 + MO| 1705 -0.183975 -5.006214 2.000000 + MO| 1706 -0.183975 -5.006214 2.000000 + MO| 1707 -0.183971 -5.006111 2.000000 + MO| 1708 -0.183961 -5.005824 2.000000 + MO| 1709 -0.183961 -5.005824 2.000000 + MO| 1710 -0.183549 -4.994609 2.000000 + MO| 1711 -0.183548 -4.994608 2.000000 + MO| 1712 -0.183546 -4.994543 2.000000 + MO| 1713 -0.183404 -4.990685 2.000000 + MO| 1714 -0.183377 -4.989939 2.000000 + MO| 1715 -0.183377 -4.989938 2.000000 + MO| 1716 -0.181864 -4.948781 2.000000 + MO| 1717 -0.181763 -4.946017 2.000000 + MO| 1718 -0.181747 -4.945598 2.000000 + MO| 1719 -0.181747 -4.945598 2.000000 + MO| 1720 -0.181474 -4.938153 2.000000 + MO| 1721 -0.181474 -4.938152 2.000000 + MO| 1722 -0.180706 -4.917268 2.000000 + MO| 1723 -0.180706 -4.917268 2.000000 + MO| 1724 -0.180606 -4.914550 2.000000 + MO| 1725 -0.180141 -4.901899 2.000000 + MO| 1726 -0.180112 -4.901109 2.000000 + MO| 1727 -0.180112 -4.901109 2.000000 + MO| 1728 -0.178307 -4.851983 2.000000 + MO| 1729 -0.178307 -4.851983 2.000000 + MO| 1730 -0.177387 -4.826937 2.000000 + MO| 1731 -0.177373 -4.826572 2.000000 + MO| 1732 -0.177373 -4.826572 2.000000 + MO| 1733 -0.177308 -4.824784 2.000000 + MO| 1734 -0.176475 -4.802123 2.000000 + MO| 1735 -0.176231 -4.795485 2.000000 + MO| 1736 -0.176231 -4.795485 2.000000 + MO| 1737 -0.175121 -4.765277 2.000000 + MO| 1738 -0.175121 -4.765276 2.000000 + MO| 1739 -0.174388 -4.745326 2.000000 + MO| 1740 -0.174174 -4.739517 2.000000 + MO| 1741 -0.174023 -4.735395 2.000000 + MO| 1742 -0.174023 -4.735395 2.000000 + MO| 1743 -0.173985 -4.734369 2.000000 + MO| 1744 -0.173981 -4.734256 2.000000 + MO| 1745 -0.173981 -4.734256 2.000000 + MO| 1746 -0.173898 -4.732010 2.000000 + MO| 1747 -0.173898 -4.732010 2.000000 + MO| 1748 -0.173884 -4.731625 2.000000 + MO| 1749 -0.173817 -4.729813 2.000000 + MO| 1750 -0.173798 -4.729273 2.000000 + MO| 1751 -0.173792 -4.729113 2.000000 + MO| 1752 -0.173792 -4.729113 2.000000 + MO| 1753 -0.173778 -4.728747 2.000000 + MO| 1754 -0.173778 -4.728747 2.000000 + MO| 1755 -0.173769 -4.728494 2.000000 + MO| 1756 -0.173274 -4.715034 2.000000 + MO| 1757 -0.173274 -4.715034 2.000000 + MO| 1758 -0.170669 -4.644147 2.000000 + MO| 1759 -0.170669 -4.644147 2.000000 + MO| 1760 -0.170046 -4.627194 2.000000 + MO| 1761 -0.169916 -4.623661 2.000000 + MO| 1762 -0.169806 -4.620667 2.000000 + MO| 1763 -0.169806 -4.620667 2.000000 + MO| 1764 -0.169773 -4.619769 2.000000 + MO| 1765 -0.169773 -4.619769 2.000000 + MO| 1766 -0.169714 -4.618140 2.000000 + MO| 1767 -0.169522 -4.612938 2.000000 + MO| 1768 -0.169489 -4.612040 2.000000 + MO| 1769 -0.169473 -4.611606 2.000000 + MO| 1770 -0.169473 -4.611606 2.000000 + MO| 1771 -0.169463 -4.611335 2.000000 + MO| 1772 -0.169463 -4.611335 2.000000 + MO| 1773 -0.169424 -4.610258 2.000000 + MO| 1774 -0.169114 -4.601817 2.000000 + MO| 1775 -0.169114 -4.601817 2.000000 + MO| 1776 -0.167286 -4.552086 2.000000 + MO| 1777 -0.167286 -4.552086 2.000000 + MO| 1778 -0.167010 -4.544560 2.000000 + MO| 1779 -0.166726 -4.536850 2.000000 + MO| 1780 -0.166722 -4.536723 2.000000 + MO| 1781 -0.166677 -4.535508 2.000000 + MO| 1782 -0.166674 -4.535428 2.000000 + MO| 1783 -0.166674 -4.535428 2.000000 + MO| 1784 -0.166673 -4.535397 2.000000 + MO| 1785 -0.166673 -4.535397 2.000000 + MO| 1786 -0.166643 -4.534588 2.000000 + MO| 1787 -0.166643 -4.534588 2.000000 + MO| 1788 -0.166636 -4.534384 2.000000 + MO| 1789 -0.166636 -4.534384 2.000000 + MO| 1790 -0.166635 -4.534362 2.000000 + MO| 1791 -0.166633 -4.534316 2.000000 + MO| 1792 -0.166629 -4.534206 2.000000 + MO| 1793 -0.166629 -4.534206 2.000000 + MO| 1794 -0.166627 -4.534158 2.000000 + MO| 1795 -0.166597 -4.533333 2.000000 + MO| 1796 -0.166597 -4.533333 2.000000 + MO| 1797 -0.166570 -4.532589 2.000000 + MO| 1798 -0.165839 -4.512720 2.000000 + MO| 1799 -0.165839 -4.512720 2.000000 + MO| 1800 -0.163751 -4.455894 2.000000 + MO| 1801 -0.163674 -4.453784 2.000000 + MO| 1802 -0.163674 -4.453784 2.000000 + MO| 1803 -0.162859 -4.431631 2.000000 + MO| 1804 -0.162851 -4.431399 2.000000 + MO| 1805 -0.162851 -4.431399 2.000000 + MO| 1806 -0.162848 -4.431333 2.000000 + MO| 1807 -0.162844 -4.431205 2.000000 + MO| 1808 -0.162844 -4.431205 2.000000 + MO| 1809 -0.162797 -4.429925 2.000000 + MO| 1810 -0.162472 -4.421078 2.000000 + MO| 1811 -0.162472 -4.421078 2.000000 + MO| 1812 -0.160356 -4.363512 2.000000 + MO| 1813 -0.160356 -4.363512 2.000000 + MO| 1814 -0.160169 -4.358420 2.000000 + MO| 1815 -0.159867 -4.350199 2.000000 + MO| 1816 -0.159797 -4.348302 2.000000 + MO| 1817 -0.159782 -4.347895 2.000000 + MO| 1818 -0.159782 -4.347895 2.000000 + MO| 1819 -0.159768 -4.347503 2.000000 + MO| 1820 -0.159768 -4.347503 2.000000 + MO| 1821 -0.159754 -4.347131 2.000000 + MO| 1822 -0.159600 -4.342933 2.000000 + MO| 1823 -0.159600 -4.342933 2.000000 + MO| 1824 -0.159493 -4.340027 2.000000 + MO| 1825 -0.159493 -4.340027 2.000000 + MO| 1826 -0.159484 -4.339787 2.000000 + MO| 1827 -0.159445 -4.338718 2.000000 + MO| 1828 -0.159261 -4.333709 2.000000 + MO| 1829 -0.159261 -4.333709 2.000000 + MO| 1830 -0.159205 -4.332198 2.000000 + MO| 1831 -0.159203 -4.332127 2.000000 + MO| 1832 -0.159203 -4.332127 2.000000 + MO| 1833 -0.159146 -4.330574 2.000000 + MO| 1834 -0.158703 -4.318527 2.000000 + MO| 1835 -0.158703 -4.318527 2.000000 + MO| 1836 -0.156188 -4.250093 2.000000 + MO| 1837 -0.156188 -4.250093 2.000000 + MO| 1838 -0.156174 -4.249698 2.000000 + MO| 1839 -0.156165 -4.249466 2.000000 + MO| 1840 -0.156055 -4.246463 2.000000 + MO| 1841 -0.156055 -4.246463 2.000000 + MO| 1842 -0.155048 -4.219069 2.000000 + MO| 1843 -0.154683 -4.209135 2.000000 + MO| 1844 -0.154683 -4.209135 2.000000 + MO| 1845 -0.154407 -4.201640 2.000000 + MO| 1846 -0.154214 -4.196377 2.000000 + MO| 1847 -0.154214 -4.196377 2.000000 + MO| 1848 -0.151922 -4.133999 2.000000 + MO| 1849 -0.151733 -4.128874 2.000000 + MO| 1850 -0.151733 -4.128874 2.000000 + MO| 1851 -0.151723 -4.128588 2.000000 + MO| 1852 -0.151679 -4.127403 2.000000 + MO| 1853 -0.151679 -4.127403 2.000000 + MO| 1854 -0.150277 -4.089257 2.000000 + MO| 1855 -0.149233 -4.060839 2.000000 + MO| 1856 -0.149233 -4.060839 2.000000 + MO| 1857 -0.149193 -4.059756 2.000000 + MO| 1858 -0.148836 -4.050041 2.000000 + MO| 1859 -0.148831 -4.049907 2.000000 + MO| 1860 -0.148818 -4.049539 2.000000 + MO| 1861 -0.148818 -4.049539 2.000000 + MO| 1862 -0.148816 -4.049502 2.000000 + MO| 1863 -0.148816 -4.049502 2.000000 + MO| 1864 -0.148799 -4.049026 2.000000 + MO| 1865 -0.148535 -4.041842 2.000000 + MO| 1866 -0.148535 -4.041842 2.000000 + MO| 1867 -0.144722 -3.938084 2.000000 + MO| 1868 -0.140744 -3.829834 2.000000 + MO| 1869 -0.140744 -3.829834 2.000000 + MO| 1870 -0.099485 -2.707131 0.000000 + MO| 1871 -0.099485 -2.707131 0.000000 + MO| 1872 -0.084926 -2.310941 0.000000 + MO| 1873 -0.084926 -2.310941 0.000000 + MO| 1874 -0.075716 -2.060338 0.000000 + MO| 1875 -0.075716 -2.060337 0.000000 + MO| 1876 -0.075699 -2.059887 0.000000 + MO| 1877 -0.075452 -2.053145 0.000000 + MO| 1878 -0.075353 -2.050449 0.000000 + MO| 1879 -0.075353 -2.050449 0.000000 + MO| 1880 -0.074053 -2.015079 0.000000 + MO| 1881 -0.074022 -2.014232 0.000000 + MO| 1882 -0.074016 -2.014086 0.000000 + MO| 1883 -0.074016 -2.014086 0.000000 + MO| 1884 -0.074013 -2.014008 0.000000 + MO| 1885 -0.074013 -2.014008 0.000000 + MO| 1886 -0.073993 -2.013458 0.000000 + MO| 1887 -0.073977 -2.013011 0.000000 + MO| 1888 -0.073945 -2.012155 0.000000 + MO| 1889 -0.073945 -2.012155 0.000000 + MO| 1890 -0.073193 -1.991683 0.000000 + MO| 1891 -0.073193 -1.991683 0.000000 + MO| 1892 -0.070913 -1.929641 0.000000 + MO| 1893 -0.070905 -1.929426 0.000000 + MO| 1894 -0.070903 -1.929359 0.000000 + MO| 1895 -0.070903 -1.929359 0.000000 + MO| 1896 -0.070888 -1.928959 0.000000 + MO| 1897 -0.070888 -1.928959 0.000000 + MO| 1898 -0.070813 -1.926924 0.000000 + MO| 1899 -0.070812 -1.926893 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.140744 a.u. -3.829834 eV + MO| Band gap: 0.041259 a.u. 1.122703 eV + + 3 Broy./Diag. 0.40E+00 11.2 0.03916085 -12563.8113259492 5.19E+01 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 3 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.852875 -77.630679 2.000000 + MO| 2 -2.852864 -77.630379 2.000000 + MO| 3 -2.852864 -77.630379 2.000000 + MO| 4 -2.852392 -77.617541 2.000000 + MO| 5 -2.852290 -77.614753 2.000000 + MO| 6 -2.852290 -77.614753 2.000000 + MO| 7 -2.852048 -77.608162 2.000000 + MO| 8 -2.852048 -77.608162 2.000000 + MO| 9 -2.852047 -77.608154 2.000000 + MO| 10 -2.851958 -77.605712 2.000000 + MO| 11 -2.851957 -77.605709 2.000000 + MO| 12 -2.851957 -77.605709 2.000000 + MO| 13 -2.851871 -77.603355 2.000000 + MO| 14 -2.851859 -77.603019 2.000000 + MO| 15 -2.851859 -77.603019 2.000000 + MO| 16 -2.851834 -77.602350 2.000000 + MO| 17 -2.851834 -77.602350 2.000000 + MO| 18 -2.851832 -77.602295 2.000000 + MO| 19 -2.851825 -77.602113 2.000000 + MO| 20 -2.851809 -77.601665 2.000000 + MO| 21 -2.851800 -77.601416 2.000000 + MO| 22 -2.851800 -77.601416 2.000000 + MO| 23 -2.851790 -77.601158 2.000000 + MO| 24 -2.851790 -77.601158 2.000000 + MO| 25 -2.851787 -77.601067 2.000000 + MO| 26 -2.851782 -77.600927 2.000000 + MO| 27 -2.851782 -77.600927 2.000000 + MO| 28 -2.851772 -77.600674 2.000000 + MO| 29 -2.851762 -77.600399 2.000000 + MO| 30 -2.851762 -77.600399 2.000000 + MO| 31 -2.851741 -77.599814 2.000000 + MO| 32 -2.851734 -77.599641 2.000000 + MO| 33 -2.851734 -77.599641 2.000000 + MO| 34 -2.851732 -77.599576 2.000000 + MO| 35 -2.851732 -77.599561 2.000000 + MO| 36 -2.851732 -77.599561 2.000000 + MO| 37 -2.851729 -77.599505 2.000000 + MO| 38 -2.851721 -77.599281 2.000000 + MO| 39 -2.851719 -77.599208 2.000000 + MO| 40 -2.851719 -77.599208 2.000000 + MO| 41 -2.851707 -77.598906 2.000000 + MO| 42 -2.851706 -77.598860 2.000000 + MO| 43 -2.851706 -77.598860 2.000000 + MO| 44 -2.851689 -77.598404 2.000000 + MO| 45 -2.851689 -77.598404 2.000000 + MO| 46 -2.851684 -77.598261 2.000000 + MO| 47 -2.851677 -77.598074 2.000000 + MO| 48 -2.851677 -77.598074 2.000000 + MO| 49 -2.851663 -77.597688 2.000000 + MO| 50 -2.851661 -77.597655 2.000000 + MO| 51 -2.851661 -77.597655 2.000000 + MO| 52 -2.851658 -77.597553 2.000000 + MO| 53 -2.851656 -77.597493 2.000000 + MO| 54 -2.851656 -77.597493 2.000000 + MO| 55 -2.851655 -77.597479 2.000000 + MO| 56 -2.851651 -77.597376 2.000000 + MO| 57 -2.851651 -77.597376 2.000000 + MO| 58 -2.851649 -77.597317 2.000000 + MO| 59 -2.851643 -77.597161 2.000000 + MO| 60 -2.851643 -77.597161 2.000000 + MO| 61 -2.851631 -77.596813 2.000000 + MO| 62 -2.851630 -77.596797 2.000000 + MO| 63 -2.851628 -77.596735 2.000000 + MO| 64 -2.851628 -77.596735 2.000000 + MO| 65 -2.851621 -77.596551 2.000000 + MO| 66 -2.851615 -77.596383 2.000000 + MO| 67 -2.851615 -77.596383 2.000000 + MO| 68 -2.851604 -77.596098 2.000000 + MO| 69 -2.851604 -77.596098 2.000000 + MO| 70 -2.851602 -77.596049 2.000000 + MO| 71 -2.851602 -77.596049 2.000000 + MO| 72 -2.851600 -77.595990 2.000000 + MO| 73 -2.851597 -77.595896 2.000000 + MO| 74 -2.851588 -77.595669 2.000000 + MO| 75 -2.851588 -77.595669 2.000000 + MO| 76 -2.851587 -77.595631 2.000000 + MO| 77 -2.851586 -77.595609 2.000000 + MO| 78 -2.851586 -77.595609 2.000000 + MO| 79 -2.851585 -77.595585 2.000000 + MO| 80 -2.851583 -77.595521 2.000000 + MO| 81 -2.851583 -77.595521 2.000000 + MO| 82 -2.851580 -77.595450 2.000000 + MO| 83 -2.851577 -77.595346 2.000000 + MO| 84 -2.851575 -77.595300 2.000000 + MO| 85 -2.851575 -77.595300 2.000000 + MO| 86 -2.851568 -77.595114 2.000000 + MO| 87 -2.851568 -77.595114 2.000000 + MO| 88 -2.851566 -77.595063 2.000000 + MO| 89 -2.851566 -77.595063 2.000000 + MO| 90 -2.851566 -77.595051 2.000000 + MO| 91 -2.851559 -77.594870 2.000000 + MO| 92 -2.851559 -77.594870 2.000000 + MO| 93 -2.851557 -77.594819 2.000000 + MO| 94 -2.851552 -77.594679 2.000000 + MO| 95 -2.851549 -77.594586 2.000000 + MO| 96 -2.851549 -77.594586 2.000000 + MO| 97 -2.851547 -77.594542 2.000000 + MO| 98 -2.851541 -77.594365 2.000000 + MO| 99 -2.851541 -77.594365 2.000000 + MO| 100 -2.851540 -77.594359 2.000000 + MO| 101 -2.851540 -77.594342 2.000000 + MO| 102 -2.851538 -77.594284 2.000000 + MO| 103 -2.851538 -77.594284 2.000000 + MO| 104 -2.851536 -77.594245 2.000000 + MO| 105 -2.851536 -77.594245 2.000000 + MO| 106 -2.851534 -77.594198 2.000000 + MO| 107 -2.851533 -77.594158 2.000000 + MO| 108 -2.851531 -77.594114 2.000000 + MO| 109 -2.851531 -77.594114 2.000000 + MO| 110 -2.851530 -77.594090 2.000000 + MO| 111 -2.851530 -77.594090 2.000000 + MO| 112 -2.851530 -77.594075 2.000000 + MO| 113 -2.851527 -77.593983 2.000000 + MO| 114 -2.851525 -77.593938 2.000000 + MO| 115 -2.851525 -77.593938 2.000000 + MO| 116 -2.851515 -77.593680 2.000000 + MO| 117 -2.851515 -77.593680 2.000000 + MO| 118 -2.851514 -77.593639 2.000000 + MO| 119 -2.851514 -77.593639 2.000000 + MO| 120 -2.851513 -77.593607 2.000000 + MO| 121 -2.851510 -77.593543 2.000000 + MO| 122 -2.851510 -77.593524 2.000000 + MO| 123 -2.851510 -77.593524 2.000000 + MO| 124 -2.851506 -77.593436 2.000000 + MO| 125 -2.851506 -77.593436 2.000000 + MO| 126 -2.851504 -77.593359 2.000000 + MO| 127 -2.851503 -77.593337 2.000000 + MO| 128 -2.851500 -77.593258 2.000000 + MO| 129 -2.851498 -77.593209 2.000000 + MO| 130 -2.851498 -77.593209 2.000000 + MO| 131 -2.851492 -77.593046 2.000000 + MO| 132 -2.851492 -77.593046 2.000000 + MO| 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1611 -0.197602 -5.377013 2.000000 + MO| 1612 -0.197589 -5.376680 2.000000 + MO| 1613 -0.197589 -5.376680 2.000000 + MO| 1614 -0.197585 -5.376548 2.000000 + MO| 1615 -0.197573 -5.376224 2.000000 + MO| 1616 -0.197343 -5.369974 2.000000 + MO| 1617 -0.197343 -5.369974 2.000000 + MO| 1618 -0.196943 -5.359089 2.000000 + MO| 1619 -0.196943 -5.359088 2.000000 + MO| 1620 -0.196792 -5.354972 2.000000 + MO| 1621 -0.196558 -5.348613 2.000000 + MO| 1622 -0.196555 -5.348546 2.000000 + MO| 1623 -0.196555 -5.348532 2.000000 + MO| 1624 -0.196555 -5.348532 2.000000 + MO| 1625 -0.196548 -5.348352 2.000000 + MO| 1626 -0.196548 -5.348352 2.000000 + MO| 1627 -0.196470 -5.346222 2.000000 + MO| 1628 -0.196055 -5.334937 2.000000 + MO| 1629 -0.196055 -5.334937 2.000000 + MO| 1630 -0.195141 -5.310054 2.000000 + MO| 1631 -0.193484 -5.264967 2.000000 + MO| 1632 -0.193484 -5.264967 2.000000 + MO| 1633 -0.192863 -5.248071 2.000000 + MO| 1634 -0.192718 -5.244122 2.000000 + MO| 1635 -0.192718 -5.244122 2.000000 + MO| 1636 -0.192478 -5.237597 2.000000 + MO| 1637 -0.192478 -5.237597 2.000000 + MO| 1638 -0.192327 -5.233494 2.000000 + MO| 1639 -0.192123 -5.227944 2.000000 + MO| 1640 -0.192088 -5.226974 2.000000 + MO| 1641 -0.192088 -5.226974 2.000000 + MO| 1642 -0.192056 -5.226111 2.000000 + MO| 1643 -0.191783 -5.218687 2.000000 + MO| 1644 -0.191783 -5.218686 2.000000 + MO| 1645 -0.191743 -5.217601 2.000000 + MO| 1646 -0.191741 -5.217543 2.000000 + MO| 1647 -0.191727 -5.217161 2.000000 + MO| 1648 -0.191727 -5.217161 2.000000 + MO| 1649 -0.191723 -5.217043 2.000000 + MO| 1650 -0.191718 -5.216914 2.000000 + MO| 1651 -0.191718 -5.216913 2.000000 + MO| 1652 -0.191664 -5.215451 2.000000 + MO| 1653 -0.191664 -5.215451 2.000000 + MO| 1654 -0.190616 -5.186929 2.000000 + MO| 1655 -0.190276 -5.177683 2.000000 + MO| 1656 -0.190276 -5.177683 2.000000 + MO| 1657 -0.190018 -5.170665 2.000000 + MO| 1658 -0.189929 -5.168226 2.000000 + MO| 1659 -0.189929 -5.168226 2.000000 + MO| 1660 -0.189921 -5.168008 2.000000 + MO| 1661 -0.189899 -5.167419 2.000000 + MO| 1662 -0.189899 -5.167419 2.000000 + MO| 1663 -0.189892 -5.167212 2.000000 + MO| 1664 -0.189865 -5.166481 2.000000 + MO| 1665 -0.189865 -5.166481 2.000000 + MO| 1666 -0.185660 -5.052057 2.000000 + MO| 1667 -0.185660 -5.052057 2.000000 + MO| 1668 -0.184765 -5.027700 2.000000 + MO| 1669 -0.184710 -5.026208 2.000000 + MO| 1670 -0.184705 -5.026082 2.000000 + MO| 1671 -0.184705 -5.026082 2.000000 + MO| 1672 -0.183253 -4.986570 2.000000 + MO| 1673 -0.182661 -4.970449 2.000000 + MO| 1674 -0.182661 -4.970449 2.000000 + MO| 1675 -0.180899 -4.922506 2.000000 + MO| 1676 -0.180792 -4.919610 2.000000 + MO| 1677 -0.180792 -4.919610 2.000000 + MO| 1678 -0.180652 -4.915789 2.000000 + MO| 1679 -0.180652 -4.915789 2.000000 + MO| 1680 -0.180635 -4.915333 2.000000 + MO| 1681 -0.180489 -4.911369 2.000000 + MO| 1682 -0.180482 -4.911177 2.000000 + MO| 1683 -0.180482 -4.911177 2.000000 + MO| 1684 -0.179863 -4.894319 2.000000 + MO| 1685 -0.179863 -4.894319 2.000000 + MO| 1686 -0.179232 -4.877162 2.000000 + MO| 1687 -0.179159 -4.875161 2.000000 + MO| 1688 -0.179130 -4.874372 2.000000 + MO| 1689 -0.179130 -4.874372 2.000000 + MO| 1690 -0.179086 -4.873186 2.000000 + MO| 1691 -0.178612 -4.860286 2.000000 + MO| 1692 -0.178612 -4.860286 2.000000 + MO| 1693 -0.178349 -4.853115 2.000000 + MO| 1694 -0.178349 -4.853114 2.000000 + MO| 1695 -0.178299 -4.851770 2.000000 + MO| 1696 -0.178267 -4.850879 2.000000 + MO| 1697 -0.178249 -4.850416 2.000000 + MO| 1698 -0.178249 -4.850415 2.000000 + MO| 1699 -0.178231 -4.849923 2.000000 + MO| 1700 -0.178231 -4.849923 2.000000 + MO| 1701 -0.178225 -4.849757 2.000000 + MO| 1702 -0.178211 -4.849360 2.000000 + MO| 1703 -0.178211 -4.849360 2.000000 + MO| 1704 -0.176698 -4.808186 2.000000 + MO| 1705 -0.176698 -4.808186 2.000000 + MO| 1706 -0.176677 -4.807631 2.000000 + MO| 1707 -0.176522 -4.803410 2.000000 + MO| 1708 -0.176453 -4.801539 2.000000 + MO| 1709 -0.176453 -4.801539 2.000000 + MO| 1710 -0.176436 -4.801081 2.000000 + MO| 1711 -0.176351 -4.798756 2.000000 + MO| 1712 -0.176336 -4.798348 2.000000 + MO| 1713 -0.176336 -4.798347 2.000000 + MO| 1714 -0.176197 -4.794557 2.000000 + MO| 1715 -0.176197 -4.794557 2.000000 + MO| 1716 -0.174420 -4.746221 2.000000 + MO| 1717 -0.174366 -4.744751 2.000000 + MO| 1718 -0.174366 -4.744751 2.000000 + MO| 1719 -0.173890 -4.731800 2.000000 + MO| 1720 -0.173863 -4.731045 2.000000 + MO| 1721 -0.173863 -4.731045 2.000000 + MO| 1722 -0.173658 -4.725467 2.000000 + MO| 1723 -0.173618 -4.724388 2.000000 + MO| 1724 -0.173618 -4.724388 2.000000 + MO| 1725 -0.173618 -4.724385 2.000000 + MO| 1726 -0.173337 -4.716752 2.000000 + MO| 1727 -0.173337 -4.716752 2.000000 + MO| 1728 -0.171563 -4.668478 2.000000 + MO| 1729 -0.171563 -4.668478 2.000000 + MO| 1730 -0.170749 -4.646319 2.000000 + MO| 1731 -0.170735 -4.645930 2.000000 + MO| 1732 -0.170735 -4.645930 2.000000 + MO| 1733 -0.170659 -4.643870 2.000000 + MO| 1734 -0.168557 -4.586680 2.000000 + MO| 1735 -0.168510 -4.585403 2.000000 + MO| 1736 -0.168510 -4.585403 2.000000 + MO| 1737 -0.168317 -4.580150 2.000000 + MO| 1738 -0.168317 -4.580150 2.000000 + MO| 1739 -0.168002 -4.571555 2.000000 + MO| 1740 -0.165981 -4.516574 2.000000 + MO| 1741 -0.165981 -4.516574 2.000000 + MO| 1742 -0.165924 -4.515030 2.000000 + MO| 1743 -0.165780 -4.511104 2.000000 + MO| 1744 -0.165780 -4.511104 2.000000 + MO| 1745 -0.165777 -4.511022 2.000000 + MO| 1746 -0.165658 -4.507778 2.000000 + MO| 1747 -0.165658 -4.507778 2.000000 + MO| 1748 -0.165613 -4.506554 2.000000 + MO| 1749 -0.165534 -4.504414 2.000000 + MO| 1750 -0.165514 -4.503856 2.000000 + MO| 1751 -0.165503 -4.503552 2.000000 + MO| 1752 -0.165503 -4.503552 2.000000 + MO| 1753 -0.165493 -4.503287 2.000000 + MO| 1754 -0.165493 -4.503287 2.000000 + MO| 1755 -0.165481 -4.502955 2.000000 + MO| 1756 -0.164993 -4.489683 2.000000 + MO| 1757 -0.164993 -4.489683 2.000000 + MO| 1758 -0.162668 -4.426412 2.000000 + MO| 1759 -0.162668 -4.426412 2.000000 + MO| 1760 -0.161886 -4.405146 2.000000 + MO| 1761 -0.161744 -4.401288 2.000000 + MO| 1762 -0.161637 -4.398366 2.000000 + MO| 1763 -0.161611 -4.397662 2.000000 + MO| 1764 -0.161611 -4.397661 2.000000 + MO| 1765 -0.161603 -4.397433 2.000000 + MO| 1766 -0.161603 -4.397433 2.000000 + MO| 1767 -0.161563 -4.396348 2.000000 + MO| 1768 -0.161541 -4.395755 2.000000 + MO| 1769 -0.161541 -4.395755 2.000000 + MO| 1770 -0.161541 -4.395746 2.000000 + MO| 1771 -0.161520 -4.395183 2.000000 + MO| 1772 -0.161512 -4.394978 2.000000 + MO| 1773 -0.161512 -4.394978 2.000000 + MO| 1774 -0.161069 -4.382909 2.000000 + MO| 1775 -0.161069 -4.382909 2.000000 + MO| 1776 -0.159093 -4.329153 2.000000 + MO| 1777 -0.159093 -4.329153 2.000000 + MO| 1778 -0.158780 -4.320610 2.000000 + MO| 1779 -0.158528 -4.313767 2.000000 + MO| 1780 -0.158503 -4.313099 2.000000 + MO| 1781 -0.158472 -4.312235 2.000000 + MO| 1782 -0.158471 -4.312223 2.000000 + MO| 1783 -0.158471 -4.312223 2.000000 + MO| 1784 -0.158455 -4.311773 2.000000 + MO| 1785 -0.158455 -4.311773 2.000000 + MO| 1786 -0.158447 -4.311553 2.000000 + MO| 1787 -0.158447 -4.311553 2.000000 + MO| 1788 -0.158443 -4.311453 2.000000 + MO| 1789 -0.158442 -4.311433 2.000000 + MO| 1790 -0.158436 -4.311258 2.000000 + MO| 1791 -0.158436 -4.311258 2.000000 + MO| 1792 -0.158425 -4.310956 2.000000 + MO| 1793 -0.158425 -4.310956 2.000000 + MO| 1794 -0.158417 -4.310753 2.000000 + MO| 1795 -0.158397 -4.310197 2.000000 + MO| 1796 -0.158397 -4.310197 2.000000 + MO| 1797 -0.158364 -4.309308 2.000000 + MO| 1798 -0.157613 -4.288862 2.000000 + MO| 1799 -0.157613 -4.288861 2.000000 + MO| 1800 -0.156091 -4.247454 2.000000 + MO| 1801 -0.155911 -4.242558 2.000000 + MO| 1802 -0.155911 -4.242558 2.000000 + MO| 1803 -0.155176 -4.222547 2.000000 + MO| 1804 -0.155168 -4.222325 2.000000 + MO| 1805 -0.155168 -4.222325 2.000000 + MO| 1806 -0.155165 -4.222249 2.000000 + MO| 1807 -0.155159 -4.222093 2.000000 + MO| 1808 -0.155159 -4.222093 2.000000 + MO| 1809 -0.155123 -4.221115 2.000000 + MO| 1810 -0.154741 -4.210711 2.000000 + MO| 1811 -0.154741 -4.210711 2.000000 + MO| 1812 -0.152189 -4.141267 2.000000 + MO| 1813 -0.152189 -4.141267 2.000000 + MO| 1814 -0.152060 -4.137769 2.000000 + MO| 1815 -0.151705 -4.128106 2.000000 + MO| 1816 -0.151645 -4.126474 2.000000 + MO| 1817 -0.151621 -4.125811 2.000000 + MO| 1818 -0.151621 -4.125811 2.000000 + MO| 1819 -0.151606 -4.125406 2.000000 + MO| 1820 -0.151606 -4.125406 2.000000 + MO| 1821 -0.151594 -4.125096 2.000000 + MO| 1822 -0.151417 -4.120271 2.000000 + MO| 1823 -0.151417 -4.120271 2.000000 + MO| 1824 -0.151304 -4.117182 2.000000 + MO| 1825 -0.151304 -4.117182 2.000000 + MO| 1826 -0.151291 -4.116847 2.000000 + MO| 1827 -0.151229 -4.115145 2.000000 + MO| 1828 -0.151194 -4.114201 2.000000 + MO| 1829 -0.151194 -4.114201 2.000000 + MO| 1830 -0.151103 -4.111734 2.000000 + MO| 1831 -0.151103 -4.111734 2.000000 + MO| 1832 -0.151098 -4.111576 2.000000 + MO| 1833 -0.151094 -4.111468 2.000000 + MO| 1834 -0.150490 -4.095051 2.000000 + MO| 1835 -0.150490 -4.095051 2.000000 + MO| 1836 -0.148347 -4.036724 2.000000 + MO| 1837 -0.148347 -4.036724 2.000000 + MO| 1838 -0.148331 -4.036297 2.000000 + MO| 1839 -0.148289 -4.035143 2.000000 + MO| 1840 -0.148193 -4.032542 2.000000 + MO| 1841 -0.148193 -4.032542 2.000000 + MO| 1842 -0.147000 -4.000081 2.000000 + MO| 1843 -0.146552 -3.987888 2.000000 + MO| 1844 -0.146552 -3.987888 2.000000 + MO| 1845 -0.146291 -3.980781 2.000000 + MO| 1846 -0.146079 -3.975017 2.000000 + MO| 1847 -0.146079 -3.975016 2.000000 + MO| 1848 -0.144232 -3.924757 2.000000 + MO| 1849 -0.144094 -3.921010 2.000000 + MO| 1850 -0.144094 -3.921010 2.000000 + MO| 1851 -0.144073 -3.920437 2.000000 + MO| 1852 -0.144041 -3.919542 2.000000 + MO| 1853 -0.144041 -3.919542 2.000000 + MO| 1854 -0.142719 -3.883593 2.000000 + MO| 1855 -0.140954 -3.835562 2.000000 + MO| 1856 -0.140836 -3.832351 2.000000 + MO| 1857 -0.140836 -3.832351 2.000000 + MO| 1858 -0.140456 -3.821995 2.000000 + MO| 1859 -0.140451 -3.821866 2.000000 + MO| 1860 -0.140426 -3.821196 2.000000 + MO| 1861 -0.140426 -3.821196 2.000000 + MO| 1862 -0.140421 -3.821062 2.000000 + MO| 1863 -0.140421 -3.821062 2.000000 + MO| 1864 -0.140417 -3.820933 2.000000 + MO| 1865 -0.140153 -3.813750 2.000000 + MO| 1866 -0.140153 -3.813750 2.000000 + MO| 1867 -0.136924 -3.725890 2.000000 + MO| 1868 -0.132374 -3.602080 2.000000 + MO| 1869 -0.132374 -3.602080 2.000000 + MO| 1870 -0.091283 -2.483936 0.000000 + MO| 1871 -0.091283 -2.483936 0.000000 + MO| 1872 -0.075180 -2.045753 0.000000 + MO| 1873 -0.075180 -2.045753 0.000000 + MO| 1874 -0.068784 -1.871710 0.000000 + MO| 1875 -0.068784 -1.871709 0.000000 + MO| 1876 -0.068760 -1.871061 0.000000 + MO| 1877 -0.068489 -1.863693 0.000000 + MO| 1878 -0.068378 -1.860668 0.000000 + MO| 1879 -0.068378 -1.860668 0.000000 + MO| 1880 -0.064661 -1.759511 0.000000 + MO| 1881 -0.064600 -1.757863 0.000000 + MO| 1882 -0.064591 -1.757617 0.000000 + MO| 1883 -0.064591 -1.757617 0.000000 + MO| 1884 -0.064578 -1.757259 0.000000 + MO| 1885 -0.064577 -1.757232 0.000000 + MO| 1886 -0.064577 -1.757232 0.000000 + MO| 1887 -0.064566 -1.756936 0.000000 + MO| 1888 -0.064547 -1.756411 0.000000 + MO| 1889 -0.064547 -1.756411 0.000000 + MO| 1890 -0.063997 -1.741435 0.000000 + MO| 1891 -0.063997 -1.741434 0.000000 + MO| 1892 -0.063580 -1.730088 0.000000 + MO| 1893 -0.063559 -1.729527 0.000000 + MO| 1894 -0.063559 -1.729527 0.000000 + MO| 1895 -0.063559 -1.729522 0.000000 + MO| 1896 -0.063536 -1.728904 0.000000 + MO| 1897 -0.063535 -1.728882 0.000000 + MO| 1898 -0.063535 -1.728882 0.000000 + MO| 1899 -0.063531 -1.728772 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.132374 a.u. -3.602080 eV + MO| Band gap: 0.041091 a.u. 1.118144 eV + + 4 Broy./Diag. 0.40E+00 11.1 0.02834643 -12530.6901188368 3.31E+01 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 4 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.851120 -77.582912 2.000000 + MO| 2 -2.851087 -77.582011 2.000000 + MO| 3 -2.851087 -77.582011 2.000000 + MO| 4 -2.850906 -77.577098 2.000000 + MO| 5 -2.850826 -77.574918 2.000000 + MO| 6 -2.850826 -77.574918 2.000000 + MO| 7 -2.850354 -77.562074 2.000000 + MO| 8 -2.850354 -77.562074 2.000000 + MO| 9 -2.850354 -77.562064 2.000000 + MO| 10 -2.850265 -77.559662 2.000000 + MO| 11 -2.850265 -77.559654 2.000000 + MO| 12 -2.850265 -77.559654 2.000000 + MO| 13 -2.850163 -77.556872 2.000000 + MO| 14 -2.850150 -77.556527 2.000000 + MO| 15 -2.850150 -77.556527 2.000000 + MO| 16 -2.850125 -77.555838 2.000000 + MO| 17 -2.850125 -77.555838 2.000000 + MO| 18 -2.850122 -77.555777 2.000000 + MO| 19 -2.850116 -77.555594 2.000000 + MO| 20 -2.850099 -77.555141 2.000000 + MO| 21 -2.850089 -77.554877 2.000000 + MO| 22 -2.850089 -77.554877 2.000000 + MO| 23 -2.850080 -77.554625 2.000000 + MO| 24 -2.850080 -77.554625 2.000000 + MO| 25 -2.850078 -77.554556 2.000000 + MO| 26 -2.850072 -77.554405 2.000000 + MO| 27 -2.850072 -77.554405 2.000000 + MO| 28 -2.850059 -77.554039 2.000000 + MO| 29 -2.850051 -77.553834 2.000000 + MO| 30 -2.850051 -77.553834 2.000000 + MO| 31 -2.850031 -77.553275 2.000000 + MO| 32 -2.850024 -77.553104 2.000000 + MO| 33 -2.850024 -77.553104 2.000000 + MO| 34 -2.850023 -77.553072 2.000000 + MO| 35 -2.850019 -77.552971 2.000000 + MO| 36 -2.850019 -77.552971 2.000000 + MO| 37 -2.850018 -77.552920 2.000000 + MO| 38 -2.850010 -77.552727 2.000000 + MO| 39 -2.850006 -77.552615 2.000000 + MO| 40 -2.850006 -77.552615 2.000000 + MO| 41 -2.849997 -77.552366 2.000000 + MO| 42 -2.849995 -77.552301 2.000000 + MO| 43 -2.849995 -77.552301 2.000000 + MO| 44 -2.849979 -77.551875 2.000000 + MO| 45 -2.849979 -77.551875 2.000000 + MO| 46 -2.849967 -77.551543 2.000000 + MO| 47 -2.849964 -77.551462 2.000000 + MO| 48 -2.849964 -77.551462 2.000000 + MO| 49 -2.849952 -77.551142 2.000000 + MO| 50 -2.849951 -77.551115 2.000000 + MO| 51 -2.849951 -77.551115 2.000000 + MO| 52 -2.849947 -77.551003 2.000000 + MO| 53 -2.849944 -77.550923 2.000000 + MO| 54 -2.849944 -77.550923 2.000000 + MO| 55 -2.849944 -77.550921 2.000000 + MO| 56 -2.849942 -77.550876 2.000000 + MO| 57 -2.849942 -77.550876 2.000000 + MO| 58 -2.849940 -77.550809 2.000000 + MO| 59 -2.849930 -77.550540 2.000000 + MO| 60 -2.849930 -77.550540 2.000000 + MO| 61 -2.849921 -77.550284 2.000000 + MO| 62 -2.849920 -77.550258 2.000000 + MO| 63 -2.849915 -77.550138 2.000000 + MO| 64 -2.849915 -77.550138 2.000000 + MO| 65 -2.849911 -77.550015 2.000000 + MO| 66 -2.849902 -77.549788 2.000000 + MO| 67 -2.849902 -77.549788 2.000000 + MO| 68 -2.849895 -77.549579 2.000000 + MO| 69 -2.849895 -77.549579 2.000000 + MO| 70 -2.849890 -77.549450 2.000000 + MO| 71 -2.849890 -77.549449 2.000000 + MO| 72 -2.849885 -77.549307 2.000000 + MO| 73 -2.849880 -77.549184 2.000000 + MO| 74 -2.849880 -77.549166 2.000000 + MO| 75 -2.849879 -77.549148 2.000000 + MO| 76 -2.849879 -77.549148 2.000000 + MO| 77 -2.849877 -77.549104 2.000000 + MO| 78 -2.849877 -77.549104 2.000000 + MO| 79 -2.849875 -77.549056 2.000000 + MO| 80 -2.849874 -77.549028 2.000000 + MO| 81 -2.849874 -77.549028 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1535 -0.202437 -5.508585 2.000000 + MO| 1536 -0.202437 -5.508585 2.000000 + MO| 1537 -0.202203 -5.502229 2.000000 + MO| 1538 -0.202167 -5.501230 2.000000 + MO| 1539 -0.202160 -5.501060 2.000000 + MO| 1540 -0.202160 -5.501060 2.000000 + MO| 1541 -0.202138 -5.500446 2.000000 + MO| 1542 -0.202129 -5.500221 2.000000 + MO| 1543 -0.202129 -5.500221 2.000000 + MO| 1544 -0.202110 -5.499698 2.000000 + MO| 1545 -0.202110 -5.499698 2.000000 + MO| 1546 -0.201615 -5.486227 2.000000 + MO| 1547 -0.201615 -5.486227 2.000000 + MO| 1548 -0.201313 -5.477997 2.000000 + MO| 1549 -0.200638 -5.459638 2.000000 + MO| 1550 -0.200518 -5.456383 2.000000 + MO| 1551 -0.200518 -5.456382 2.000000 + MO| 1552 -0.200369 -5.452308 2.000000 + MO| 1553 -0.200369 -5.452308 2.000000 + MO| 1554 -0.200139 -5.446068 2.000000 + MO| 1555 -0.199817 -5.437305 2.000000 + MO| 1556 -0.199784 -5.436401 2.000000 + MO| 1557 -0.199784 -5.436401 2.000000 + MO| 1558 -0.199668 -5.433246 2.000000 + MO| 1559 -0.199668 -5.433246 2.000000 + MO| 1560 -0.199538 -5.429699 2.000000 + MO| 1561 -0.199258 -5.422084 2.000000 + MO| 1562 -0.199192 -5.420301 2.000000 + MO| 1563 -0.199190 -5.420237 2.000000 + MO| 1564 -0.199190 -5.420236 2.000000 + MO| 1565 -0.199172 -5.419741 2.000000 + MO| 1566 -0.199163 -5.419502 2.000000 + MO| 1567 -0.199163 -5.419502 2.000000 + MO| 1568 -0.199155 -5.419271 2.000000 + MO| 1569 -0.199155 -5.419271 2.000000 + MO| 1570 -0.198873 -5.411601 2.000000 + MO| 1571 -0.198873 -5.411601 2.000000 + MO| 1572 -0.197928 -5.385884 2.000000 + MO| 1573 -0.197871 -5.384342 2.000000 + MO| 1574 -0.197857 -5.383955 2.000000 + MO| 1575 -0.197857 -5.383955 2.000000 + MO| 1576 -0.197851 -5.383794 2.000000 + MO| 1577 -0.197851 -5.383794 2.000000 + MO| 1578 -0.197846 -5.383677 2.000000 + MO| 1579 -0.197844 -5.383598 2.000000 + MO| 1580 -0.197844 -5.383598 2.000000 + MO| 1581 -0.197839 -5.383475 2.000000 + MO| 1582 -0.197764 -5.381443 2.000000 + MO| 1583 -0.197737 -5.380699 2.000000 + MO| 1584 -0.197727 -5.380422 2.000000 + MO| 1585 -0.197727 -5.380422 2.000000 + MO| 1586 -0.197625 -5.377647 2.000000 + MO| 1587 -0.197625 -5.377647 2.000000 + MO| 1588 -0.197222 -5.366695 2.000000 + MO| 1589 -0.197222 -5.366695 2.000000 + MO| 1590 -0.196786 -5.354818 2.000000 + MO| 1591 -0.196721 -5.353041 2.000000 + MO| 1592 -0.196721 -5.353041 2.000000 + MO| 1593 -0.196692 -5.352258 2.000000 + MO| 1594 -0.196487 -5.346694 2.000000 + MO| 1595 -0.196487 -5.346694 2.000000 + MO| 1596 -0.196478 -5.346435 2.000000 + MO| 1597 -0.196468 -5.346171 2.000000 + MO| 1598 -0.196431 -5.345152 2.000000 + MO| 1599 -0.196431 -5.345152 2.000000 + MO| 1600 -0.196408 -5.344525 2.000000 + MO| 1601 -0.196386 -5.343927 2.000000 + MO| 1602 -0.196384 -5.343892 2.000000 + MO| 1603 -0.196384 -5.343892 2.000000 + MO| 1604 -0.196091 -5.335895 2.000000 + MO| 1605 -0.196091 -5.335895 2.000000 + MO| 1606 -0.195435 -5.318066 2.000000 + MO| 1607 -0.195435 -5.318066 2.000000 + MO| 1608 -0.194928 -5.304273 2.000000 + MO| 1609 -0.194905 -5.303636 2.000000 + MO| 1610 -0.194870 -5.302686 2.000000 + MO| 1611 -0.194870 -5.302686 2.000000 + MO| 1612 -0.194857 -5.302325 2.000000 + MO| 1613 -0.194857 -5.302325 2.000000 + MO| 1614 -0.194852 -5.302180 2.000000 + MO| 1615 -0.194842 -5.301933 2.000000 + MO| 1616 -0.194622 -5.295935 2.000000 + MO| 1617 -0.194622 -5.295935 2.000000 + MO| 1618 -0.194272 -5.286406 2.000000 + MO| 1619 -0.194272 -5.286406 2.000000 + MO| 1620 -0.194179 -5.283879 2.000000 + MO| 1621 -0.193911 -5.276591 2.000000 + MO| 1622 -0.193909 -5.276526 2.000000 + MO| 1623 -0.193908 -5.276504 2.000000 + MO| 1624 -0.193908 -5.276504 2.000000 + MO| 1625 -0.193901 -5.276313 2.000000 + MO| 1626 -0.193901 -5.276313 2.000000 + MO| 1627 -0.193819 -5.274072 2.000000 + MO| 1628 -0.193403 -5.262758 2.000000 + MO| 1629 -0.193403 -5.262758 2.000000 + MO| 1630 -0.192748 -5.244928 2.000000 + MO| 1631 -0.190964 -5.196384 2.000000 + MO| 1632 -0.190964 -5.196384 2.000000 + MO| 1633 -0.190541 -5.184880 2.000000 + MO| 1634 -0.190399 -5.181021 2.000000 + MO| 1635 -0.190399 -5.181021 2.000000 + MO| 1636 -0.190045 -5.171377 2.000000 + MO| 1637 -0.190045 -5.171377 2.000000 + MO| 1638 -0.189994 -5.170005 2.000000 + MO| 1639 -0.189409 -5.154090 2.000000 + MO| 1640 -0.189405 -5.153981 2.000000 + MO| 1641 -0.189405 -5.153981 2.000000 + MO| 1642 -0.189394 -5.153686 2.000000 + MO| 1643 -0.189379 -5.153264 2.000000 + MO| 1644 -0.189376 -5.153172 2.000000 + MO| 1645 -0.189376 -5.153172 2.000000 + MO| 1646 -0.189367 -5.152947 2.000000 + MO| 1647 -0.189367 -5.152947 2.000000 + MO| 1648 -0.189290 -5.150846 2.000000 + MO| 1649 -0.189261 -5.150044 2.000000 + MO| 1650 -0.189261 -5.150044 2.000000 + MO| 1651 -0.189232 -5.149263 2.000000 + MO| 1652 -0.189151 -5.147049 2.000000 + MO| 1653 -0.189151 -5.147049 2.000000 + MO| 1654 -0.188257 -5.122725 2.000000 + MO| 1655 -0.187866 -5.112095 2.000000 + MO| 1656 -0.187866 -5.112095 2.000000 + MO| 1657 -0.187651 -5.106240 2.000000 + MO| 1658 -0.187565 -5.103901 2.000000 + MO| 1659 -0.187565 -5.103901 2.000000 + MO| 1660 -0.187555 -5.103635 2.000000 + MO| 1661 -0.187534 -5.103052 2.000000 + MO| 1662 -0.187534 -5.103052 2.000000 + MO| 1663 -0.187527 -5.102857 2.000000 + MO| 1664 -0.187499 -5.102098 2.000000 + MO| 1665 -0.187499 -5.102098 2.000000 + MO| 1666 -0.182980 -4.979133 2.000000 + MO| 1667 -0.182980 -4.979133 2.000000 + MO| 1668 -0.182021 -4.953054 2.000000 + MO| 1669 -0.181964 -4.951491 2.000000 + MO| 1670 -0.181962 -4.951429 2.000000 + MO| 1671 -0.181962 -4.951428 2.000000 + MO| 1672 -0.180842 -4.920967 2.000000 + MO| 1673 -0.180103 -4.900840 2.000000 + MO| 1674 -0.180103 -4.900840 2.000000 + MO| 1675 -0.178490 -4.856967 2.000000 + MO| 1676 -0.178382 -4.854028 2.000000 + MO| 1677 -0.178382 -4.854027 2.000000 + MO| 1678 -0.178255 -4.850561 2.000000 + MO| 1679 -0.178255 -4.850561 2.000000 + MO| 1680 -0.178240 -4.850162 2.000000 + MO| 1681 -0.178112 -4.846679 2.000000 + MO| 1682 -0.178106 -4.846509 2.000000 + MO| 1683 -0.178106 -4.846509 2.000000 + MO| 1684 -0.177342 -4.825731 2.000000 + MO| 1685 -0.177342 -4.825731 2.000000 + MO| 1686 -0.176823 -4.811595 2.000000 + MO| 1687 -0.176411 -4.800385 2.000000 + MO| 1688 -0.176381 -4.799569 2.000000 + MO| 1689 -0.176381 -4.799569 2.000000 + MO| 1690 -0.176334 -4.798302 2.000000 + MO| 1691 -0.176012 -4.789542 2.000000 + MO| 1692 -0.176012 -4.789542 2.000000 + MO| 1693 -0.175890 -4.786219 2.000000 + MO| 1694 -0.175855 -4.785268 2.000000 + MO| 1695 -0.175842 -4.784914 2.000000 + MO| 1696 -0.175842 -4.784914 2.000000 + MO| 1697 -0.175823 -4.784396 2.000000 + MO| 1698 -0.175823 -4.784395 2.000000 + MO| 1699 -0.175816 -4.784207 2.000000 + MO| 1700 -0.175812 -4.784077 2.000000 + MO| 1701 -0.175812 -4.784077 2.000000 + MO| 1702 -0.175638 -4.779348 2.000000 + MO| 1703 -0.175638 -4.779347 2.000000 + MO| 1704 -0.174115 -4.737898 2.000000 + MO| 1705 -0.174115 -4.737898 2.000000 + MO| 1706 -0.174099 -4.737477 2.000000 + MO| 1707 -0.173882 -4.731562 2.000000 + MO| 1708 -0.173815 -4.729736 2.000000 + MO| 1709 -0.173815 -4.729736 2.000000 + MO| 1710 -0.173792 -4.729129 2.000000 + MO| 1711 -0.173758 -4.728207 2.000000 + MO| 1712 -0.173735 -4.727579 2.000000 + MO| 1713 -0.173735 -4.727579 2.000000 + MO| 1714 -0.173556 -4.722712 2.000000 + MO| 1715 -0.173556 -4.722712 2.000000 + MO| 1716 -0.171920 -4.678190 2.000000 + MO| 1717 -0.171864 -4.676653 2.000000 + MO| 1718 -0.171864 -4.676653 2.000000 + MO| 1719 -0.171405 -4.664168 2.000000 + MO| 1720 -0.171373 -4.663300 2.000000 + MO| 1721 -0.171373 -4.663300 2.000000 + MO| 1722 -0.170995 -4.653000 2.000000 + MO| 1723 -0.170954 -4.651902 2.000000 + MO| 1724 -0.170951 -4.651808 2.000000 + MO| 1725 -0.170951 -4.651808 2.000000 + MO| 1726 -0.170674 -4.644275 2.000000 + MO| 1727 -0.170674 -4.644275 2.000000 + MO| 1728 -0.168884 -4.595556 2.000000 + MO| 1729 -0.168884 -4.595556 2.000000 + MO| 1730 -0.168063 -4.573228 2.000000 + MO| 1731 -0.168048 -4.572805 2.000000 + MO| 1732 -0.168048 -4.572805 2.000000 + MO| 1733 -0.167971 -4.570736 2.000000 + MO| 1734 -0.165897 -4.514276 2.000000 + MO| 1735 -0.165847 -4.512933 2.000000 + MO| 1736 -0.165847 -4.512933 2.000000 + MO| 1737 -0.165660 -4.507849 2.000000 + MO| 1738 -0.165660 -4.507849 2.000000 + MO| 1739 -0.165341 -4.499153 2.000000 + MO| 1740 -0.163355 -4.445123 2.000000 + MO| 1741 -0.163346 -4.444881 2.000000 + MO| 1742 -0.163346 -4.444881 2.000000 + MO| 1743 -0.163220 -4.441440 2.000000 + MO| 1744 -0.163220 -4.441440 2.000000 + MO| 1745 -0.163217 -4.441350 2.000000 + MO| 1746 -0.163061 -4.437108 2.000000 + MO| 1747 -0.163061 -4.437108 2.000000 + MO| 1748 -0.162977 -4.434838 2.000000 + MO| 1749 -0.162879 -4.432170 2.000000 + MO| 1750 -0.162858 -4.431602 2.000000 + MO| 1751 -0.162849 -4.431335 2.000000 + MO| 1752 -0.162849 -4.431335 2.000000 + MO| 1753 -0.162838 -4.431041 2.000000 + MO| 1754 -0.162838 -4.431041 2.000000 + MO| 1755 -0.162826 -4.430721 2.000000 + MO| 1756 -0.162355 -4.417909 2.000000 + MO| 1757 -0.162355 -4.417909 2.000000 + MO| 1758 -0.159993 -4.353641 2.000000 + MO| 1759 -0.159993 -4.353641 2.000000 + MO| 1760 -0.159206 -4.332217 2.000000 + MO| 1761 -0.159081 -4.328814 2.000000 + MO| 1762 -0.158956 -4.325425 2.000000 + MO| 1763 -0.158930 -4.324694 2.000000 + MO| 1764 -0.158930 -4.324694 2.000000 + MO| 1765 -0.158919 -4.324400 2.000000 + MO| 1766 -0.158919 -4.324400 2.000000 + MO| 1767 -0.158888 -4.323576 2.000000 + MO| 1768 -0.158884 -4.323465 2.000000 + MO| 1769 -0.158880 -4.323355 2.000000 + MO| 1770 -0.158880 -4.323355 2.000000 + MO| 1771 -0.158868 -4.323006 2.000000 + MO| 1772 -0.158864 -4.322912 2.000000 + MO| 1773 -0.158864 -4.322912 2.000000 + MO| 1774 -0.158413 -4.310628 2.000000 + MO| 1775 -0.158413 -4.310628 2.000000 + MO| 1776 -0.156441 -4.256969 2.000000 + MO| 1777 -0.156441 -4.256969 2.000000 + MO| 1778 -0.156184 -4.249979 2.000000 + MO| 1779 -0.155957 -4.243807 2.000000 + MO| 1780 -0.155931 -4.243104 2.000000 + MO| 1781 -0.155931 -4.243104 2.000000 + MO| 1782 -0.155922 -4.242841 2.000000 + MO| 1783 -0.155921 -4.242830 2.000000 + MO| 1784 -0.155921 -4.242830 2.000000 + MO| 1785 -0.155920 -4.242788 2.000000 + MO| 1786 -0.155916 -4.242700 2.000000 + MO| 1787 -0.155916 -4.242700 2.000000 + MO| 1788 -0.155830 -4.240351 2.000000 + MO| 1789 -0.155827 -4.240274 2.000000 + MO| 1790 -0.155785 -4.239126 2.000000 + MO| 1791 -0.155785 -4.239126 2.000000 + MO| 1792 -0.155763 -4.238514 2.000000 + MO| 1793 -0.155763 -4.238514 2.000000 + MO| 1794 -0.155760 -4.238452 2.000000 + MO| 1795 -0.155756 -4.238330 2.000000 + MO| 1796 -0.155756 -4.238330 2.000000 + MO| 1797 -0.155750 -4.238160 2.000000 + MO| 1798 -0.154993 -4.217573 2.000000 + MO| 1799 -0.154993 -4.217573 2.000000 + MO| 1800 -0.153430 -4.175048 2.000000 + MO| 1801 -0.153234 -4.169710 2.000000 + MO| 1802 -0.153234 -4.169710 2.000000 + MO| 1803 -0.152503 -4.149817 2.000000 + MO| 1804 -0.152495 -4.149590 2.000000 + MO| 1805 -0.152495 -4.149590 2.000000 + MO| 1806 -0.152492 -4.149513 2.000000 + MO| 1807 -0.152486 -4.149345 2.000000 + MO| 1808 -0.152486 -4.149345 2.000000 + MO| 1809 -0.152446 -4.148256 2.000000 + MO| 1810 -0.152074 -4.138141 2.000000 + MO| 1811 -0.152074 -4.138141 2.000000 + MO| 1812 -0.149516 -4.068547 2.000000 + MO| 1813 -0.149516 -4.068547 2.000000 + MO| 1814 -0.149392 -4.065151 2.000000 + MO| 1815 -0.149041 -4.055604 2.000000 + MO| 1816 -0.148961 -4.053436 2.000000 + MO| 1817 -0.148939 -4.052843 2.000000 + MO| 1818 -0.148939 -4.052843 2.000000 + MO| 1819 -0.148924 -4.052420 2.000000 + MO| 1820 -0.148924 -4.052420 2.000000 + MO| 1821 -0.148909 -4.052027 2.000000 + MO| 1822 -0.148874 -4.051059 2.000000 + MO| 1823 -0.148874 -4.051059 2.000000 + MO| 1824 -0.148853 -4.050508 2.000000 + MO| 1825 -0.148816 -4.049503 2.000000 + MO| 1826 -0.148816 -4.049503 2.000000 + MO| 1827 -0.148765 -4.048093 2.000000 + MO| 1828 -0.148583 -4.043155 2.000000 + MO| 1829 -0.148583 -4.043155 2.000000 + MO| 1830 -0.148447 -4.039461 2.000000 + MO| 1831 -0.148447 -4.039461 2.000000 + MO| 1832 -0.148429 -4.038971 2.000000 + MO| 1833 -0.148409 -4.038412 2.000000 + MO| 1834 -0.147851 -4.023222 2.000000 + MO| 1835 -0.147851 -4.023222 2.000000 + MO| 1836 -0.145943 -3.971316 2.000000 + MO| 1837 -0.145943 -3.971316 2.000000 + MO| 1838 -0.145928 -3.970913 2.000000 + MO| 1839 -0.145881 -3.969624 2.000000 + MO| 1840 -0.145774 -3.966706 2.000000 + MO| 1841 -0.145774 -3.966706 2.000000 + MO| 1842 -0.144362 -3.928294 2.000000 + MO| 1843 -0.143873 -3.914975 2.000000 + MO| 1844 -0.143873 -3.914975 2.000000 + MO| 1845 -0.143608 -3.907767 2.000000 + MO| 1846 -0.143406 -3.902283 2.000000 + MO| 1847 -0.143406 -3.902283 2.000000 + MO| 1848 -0.141857 -3.860131 2.000000 + MO| 1849 -0.141762 -3.857535 2.000000 + MO| 1850 -0.141762 -3.857535 2.000000 + MO| 1851 -0.141742 -3.856994 2.000000 + MO| 1852 -0.141701 -3.855876 2.000000 + MO| 1853 -0.141701 -3.855876 2.000000 + MO| 1854 -0.140409 -3.820719 2.000000 + MO| 1855 -0.138335 -3.764274 2.000000 + MO| 1856 -0.138151 -3.759283 2.000000 + MO| 1857 -0.138151 -3.759283 2.000000 + MO| 1858 -0.137781 -3.749221 2.000000 + MO| 1859 -0.137778 -3.749137 2.000000 + MO| 1860 -0.137754 -3.748482 2.000000 + MO| 1861 -0.137754 -3.748482 2.000000 + MO| 1862 -0.137749 -3.748350 2.000000 + MO| 1863 -0.137749 -3.748350 2.000000 + MO| 1864 -0.137741 -3.748127 2.000000 + MO| 1865 -0.137478 -3.740970 2.000000 + MO| 1866 -0.137478 -3.740970 2.000000 + MO| 1867 -0.134443 -3.658380 2.000000 + MO| 1868 -0.129726 -3.530016 2.000000 + MO| 1869 -0.129726 -3.530016 2.000000 + MO| 1870 -0.088951 -2.420481 0.000000 + MO| 1871 -0.088951 -2.420481 0.000000 + MO| 1872 -0.072402 -1.970155 0.000000 + MO| 1873 -0.072402 -1.970155 0.000000 + MO| 1874 -0.066474 -1.808841 0.000000 + MO| 1875 -0.066474 -1.808841 0.000000 + MO| 1876 -0.066448 -1.808147 0.000000 + MO| 1877 -0.066177 -1.800781 0.000000 + MO| 1878 -0.066066 -1.797748 0.000000 + MO| 1879 -0.066066 -1.797748 0.000000 + MO| 1880 -0.061979 -1.686536 0.000000 + MO| 1881 -0.061915 -1.684799 0.000000 + MO| 1882 -0.061908 -1.684603 0.000000 + MO| 1883 -0.061908 -1.684603 0.000000 + MO| 1884 -0.061894 -1.684210 0.000000 + MO| 1885 -0.061893 -1.684194 0.000000 + MO| 1886 -0.061893 -1.684194 0.000000 + MO| 1887 -0.061876 -1.683740 0.000000 + MO| 1888 -0.061859 -1.683268 0.000000 + MO| 1889 -0.061859 -1.683268 0.000000 + MO| 1890 -0.061416 -1.671215 0.000000 + MO| 1891 -0.061416 -1.671215 0.000000 + MO| 1892 -0.061244 -1.666531 0.000000 + MO| 1893 -0.061224 -1.665979 0.000000 + MO| 1894 -0.061222 -1.665943 0.000000 + MO| 1895 -0.061222 -1.665943 0.000000 + MO| 1896 -0.061205 -1.665475 0.000000 + MO| 1897 -0.061201 -1.665368 0.000000 + MO| 1898 -0.061201 -1.665366 0.000000 + MO| 1899 -0.061200 -1.665341 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.129726 a.u. -3.530016 eV + MO| Band gap: 0.040775 a.u. 1.109535 eV + + 5 Broy./Diag. 0.40E+00 11.2 0.00809651 -12537.5501040654 -6.86E+00 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 5 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.845172 -77.421062 2.000000 + MO| 2 -2.845048 -77.417705 2.000000 + MO| 3 -2.845048 -77.417705 2.000000 + MO| 4 -2.844957 -77.415210 2.000000 + MO| 5 -2.844957 -77.415210 2.000000 + MO| 6 -2.844946 -77.414927 2.000000 + MO| 7 -2.844427 -77.400798 2.000000 + MO| 8 -2.844427 -77.400798 2.000000 + MO| 9 -2.844427 -77.400785 2.000000 + MO| 10 -2.844340 -77.398420 2.000000 + MO| 11 -2.844339 -77.398411 2.000000 + MO| 12 -2.844339 -77.398411 2.000000 + MO| 13 -2.844266 -77.396408 2.000000 + MO| 14 -2.844249 -77.395938 2.000000 + MO| 15 -2.844249 -77.395938 2.000000 + MO| 16 -2.844226 -77.395335 2.000000 + MO| 17 -2.844226 -77.395317 2.000000 + MO| 18 -2.844226 -77.395317 2.000000 + MO| 19 -2.844213 -77.394971 2.000000 + MO| 20 -2.844196 -77.394522 2.000000 + MO| 21 -2.844189 -77.394330 2.000000 + MO| 22 -2.844189 -77.394330 2.000000 + MO| 23 -2.844182 -77.394131 2.000000 + MO| 24 -2.844180 -77.394085 2.000000 + MO| 25 -2.844180 -77.394085 2.000000 + MO| 26 -2.844171 -77.393822 2.000000 + MO| 27 -2.844171 -77.393822 2.000000 + MO| 28 -2.844153 -77.393341 2.000000 + MO| 29 -2.844145 -77.393116 2.000000 + MO| 30 -2.844145 -77.393116 2.000000 + MO| 31 -2.844127 -77.392622 2.000000 + MO| 32 -2.844125 -77.392586 2.000000 + MO| 33 -2.844125 -77.392570 2.000000 + MO| 34 -2.844125 -77.392570 2.000000 + MO| 35 -2.844121 -77.392461 2.000000 + MO| 36 -2.844121 -77.392461 2.000000 + MO| 37 -2.844112 -77.392210 2.000000 + MO| 38 -2.844110 -77.392156 2.000000 + MO| 39 -2.844101 -77.391922 2.000000 + MO| 40 -2.844101 -77.391922 2.000000 + MO| 41 -2.844094 -77.391737 2.000000 + MO| 42 -2.844089 -77.391603 2.000000 + MO| 43 -2.844089 -77.391603 2.000000 + MO| 44 -2.844076 -77.391238 2.000000 + MO| 45 -2.844076 -77.391238 2.000000 + MO| 46 -2.844058 -77.390744 2.000000 + MO| 47 -2.844058 -77.390744 2.000000 + MO| 48 -2.844057 -77.390727 2.000000 + MO| 49 -2.844052 -77.390586 2.000000 + MO| 50 -2.844051 -77.390573 2.000000 + MO| 51 -2.844051 -77.390557 2.000000 + MO| 52 -2.844051 -77.390557 2.000000 + MO| 53 -2.844044 -77.390373 2.000000 + MO| 54 -2.844044 -77.390373 2.000000 + MO| 55 -2.844040 -77.390273 2.000000 + MO| 56 -2.844040 -77.390273 2.000000 + MO| 57 -2.844038 -77.390210 2.000000 + MO| 58 -2.844036 -77.390142 2.000000 + MO| 59 -2.844028 -77.389930 2.000000 + MO| 60 -2.844028 -77.389930 2.000000 + MO| 61 -2.844019 -77.389705 2.000000 + MO| 62 -2.844014 -77.389556 2.000000 + MO| 63 -2.844009 -77.389416 2.000000 + MO| 64 -2.844008 -77.389404 2.000000 + MO| 65 -2.844008 -77.389404 2.000000 + MO| 66 -2.843999 -77.389151 2.000000 + MO| 67 -2.843999 -77.389151 2.000000 + MO| 68 -2.843992 -77.388956 2.000000 + MO| 69 -2.843992 -77.388956 2.000000 + MO| 70 -2.843984 -77.388741 2.000000 + MO| 71 -2.843984 -77.388731 2.000000 + MO| 72 -2.843983 -77.388724 2.000000 + MO| 73 -2.843983 -77.388724 2.000000 + MO| 74 -2.843981 -77.388652 2.000000 + MO| 75 -2.843981 -77.388652 2.000000 + MO| 76 -2.843979 -77.388612 2.000000 + MO| 77 -2.843979 -77.388612 2.000000 + MO| 78 -2.843977 -77.388558 2.000000 + MO| 79 -2.843976 -77.388525 2.000000 + MO| 80 -2.843976 -77.388525 2.000000 + MO| 81 -2.843976 -77.388514 2.000000 + MO| 82 -2.843965 -77.388217 2.000000 + MO| 83 -2.843963 -77.388164 2.000000 + MO| 84 -2.843963 -77.388164 2.000000 + MO| 85 -2.843960 -77.388078 2.000000 + MO| 86 -2.843960 -77.388078 2.000000 + MO| 87 -2.843956 -77.387991 2.000000 + MO| 88 -2.843954 -77.387933 2.000000 + MO| 89 -2.843954 -77.387922 2.000000 + MO| 90 -2.843954 -77.387918 2.000000 + MO| 91 -2.843954 -77.387918 2.000000 + MO| 92 -2.843945 -77.387685 2.000000 + MO| 93 -2.843938 -77.387495 2.000000 + MO| 94 -2.843938 -77.387495 2.000000 + MO| 95 -2.843937 -77.387453 2.000000 + MO| 96 -2.843936 -77.387441 2.000000 + MO| 97 -2.843936 -77.387441 2.000000 + MO| 98 -2.843935 -77.387406 2.000000 + MO| 99 -2.843935 -77.387406 2.000000 + MO| 100 -2.843934 -77.387379 2.000000 + MO| 101 -2.843934 -77.387372 2.000000 + MO| 102 -2.843930 -77.387272 2.000000 + MO| 103 -2.843930 -77.387272 2.000000 + MO| 104 -2.843929 -77.387251 2.000000 + MO| 105 -2.843929 -77.387251 2.000000 + MO| 106 -2.843927 -77.387189 2.000000 + MO| 107 -2.843925 -77.387141 2.000000 + MO| 108 -2.843925 -77.387137 2.000000 + MO| 109 -2.843925 -77.387137 2.000000 + MO| 110 -2.843915 -77.386872 2.000000 + MO| 111 -2.843915 -77.386872 2.000000 + MO| 112 -2.843911 -77.386763 2.000000 + MO| 113 -2.843911 -77.386762 2.000000 + MO| 114 -2.843911 -77.386762 2.000000 + MO| 115 -2.843909 -77.386712 2.000000 + MO| 116 -2.843909 -77.386712 2.000000 + MO| 117 -2.843907 -77.386643 2.000000 + MO| 118 -2.843903 -77.386532 2.000000 + MO| 119 -2.843903 -77.386532 2.000000 + MO| 120 -2.843902 -77.386510 2.000000 + MO| 121 -2.843895 -77.386327 2.000000 + MO| 122 -2.843894 -77.386297 2.000000 + MO| 123 -2.843894 -77.386297 2.000000 + MO| 124 -2.843893 -77.386276 2.000000 + MO| 125 -2.843888 -77.386120 2.000000 + MO| 126 -2.843887 -77.386107 2.000000 + MO| 127 -2.843887 -77.386107 2.000000 + MO| 128 -2.843881 -77.385926 2.000000 + MO| 129 -2.843881 -77.385926 2.000000 + MO| 130 -2.843875 -77.385770 2.000000 + MO| 131 -2.843873 -77.385733 2.000000 + MO| 132 -2.843873 -77.385732 2.000000 + MO| 133 -2.843854 -77.385197 2.000000 + MO| 134 -2.843854 -77.385195 2.000000 + MO| 135 -2.843854 -77.385195 2.000000 + MO| 136 -2.843778 -77.383133 2.000000 + MO| 137 -2.843778 -77.383133 2.000000 + MO| 138 -2.843778 -77.383124 2.000000 + MO| 139 -2.842936 -77.360217 2.000000 + MO| 140 -2.842936 -77.360217 2.000000 + MO| 141 -2.842935 -77.360188 2.000000 + MO| 142 -2.842860 -77.358150 2.000000 + MO| 143 -2.842857 -77.358075 2.000000 + MO| 144 -2.842857 -77.358075 2.000000 + MO| 145 -1.552417 -42.243410 2.000000 + MO| 146 -1.552417 -42.243410 2.000000 + MO| 147 -1.551434 -42.216672 2.000000 + MO| 148 -1.551164 -42.209307 2.000000 + MO| 149 -1.551155 -42.209061 2.000000 + MO| 150 -1.551155 -42.209061 2.000000 + MO| 151 -1.550961 -42.203793 2.000000 + MO| 152 -1.550950 -42.203509 2.000000 + MO| 153 -1.550950 -42.203509 2.000000 + MO| 154 -1.550924 -42.202800 2.000000 + MO| 155 -1.550918 -42.202612 2.000000 + MO| 156 -1.550918 -42.202612 2.000000 + MO| 157 -1.550889 -42.201841 2.000000 + MO| 158 -1.550889 -42.201841 2.000000 + MO| 159 -1.550844 -42.200610 2.000000 + MO| 160 -1.550814 -42.199794 2.000000 + MO| 161 -1.550802 -42.199464 2.000000 + MO| 162 -1.550802 -42.199464 2.000000 + MO| 163 -1.550767 -42.198513 2.000000 + MO| 164 -1.550723 -42.197311 2.000000 + MO| 165 -1.550723 -42.197311 2.000000 + MO| 166 -1.550613 -42.194321 2.000000 + MO| 167 -1.550601 -42.194007 2.000000 + MO| 168 -1.550601 -42.194007 2.000000 + MO| 169 -1.550584 -42.193532 2.000000 + MO| 170 -1.550584 -42.193532 2.000000 + MO| 171 -1.550490 -42.190981 2.000000 + MO| 172 -1.550474 -42.190540 2.000000 + MO| 173 -1.550435 -42.189495 2.000000 + MO| 174 -1.550435 -42.189495 2.000000 + MO| 175 -1.550329 -42.186603 2.000000 + MO| 176 -1.550297 -42.185726 2.000000 + MO| 177 -1.550297 -42.185726 2.000000 + MO| 178 -1.550274 -42.185088 2.000000 + MO| 179 -1.550247 -42.184355 2.000000 + MO| 180 -1.550247 -42.184355 2.000000 + MO| 181 -1.550209 -42.183342 2.000000 + MO| 182 -1.550209 -42.183342 2.000000 + MO| 183 -1.550170 -42.182261 2.000000 + MO| 184 -1.550152 -42.181787 2.000000 + MO| 185 -1.550152 -42.181787 2.000000 + MO| 186 -1.550151 -42.181747 2.000000 + MO| 187 -1.550138 -42.181392 2.000000 + MO| 188 -1.550072 -42.179603 2.000000 + MO| 189 -1.550072 -42.179603 2.000000 + MO| 190 -1.550048 -42.178953 2.000000 + MO| 191 -1.550044 -42.178837 2.000000 + MO| 192 -1.550044 -42.178837 2.000000 + MO| 193 -1.549993 -42.177450 2.000000 + MO| 194 -1.549993 -42.177445 2.000000 + MO| 195 -1.549993 -42.177445 2.000000 + MO| 196 -1.549923 -42.175539 2.000000 + MO| 197 -1.549923 -42.175539 2.000000 + MO| 198 -1.549907 -42.175122 2.000000 + MO| 199 -1.549907 -42.175117 2.000000 + MO| 200 -1.549905 -42.175062 2.000000 + MO| 201 -1.549905 -42.175062 2.000000 + MO| 202 -1.549897 -42.174850 2.000000 + MO| 203 -1.549897 -42.174850 2.000000 + MO| 204 -1.549866 -42.174000 2.000000 + MO| 205 -1.549856 -42.173722 2.000000 + MO| 206 -1.549856 -42.173721 2.000000 + MO| 207 -1.549829 -42.172995 2.000000 + MO| 208 -1.549820 -42.172750 2.000000 + MO| 209 -1.549820 -42.172750 2.000000 + MO| 210 -1.549818 -42.172695 2.000000 + MO| 211 -1.549779 -42.171632 2.000000 + MO| 212 -1.549779 -42.171632 2.000000 + MO| 213 -1.549563 -42.165753 2.000000 + MO| 214 -1.549521 -42.164602 2.000000 + MO| 215 -1.549521 -42.164602 2.000000 + MO| 216 -1.549444 -42.162504 2.000000 + MO| 217 -1.549414 -42.161709 2.000000 + MO| 218 -1.549354 -42.160068 2.000000 + MO| 219 -1.549354 -42.160068 2.000000 + MO| 220 -1.549349 -42.159938 2.000000 + MO| 221 -1.549344 -42.159800 2.000000 + MO| 222 -1.549341 -42.159725 2.000000 + MO| 223 -1.549341 -42.159725 2.000000 + MO| 224 -1.549337 -42.159610 2.000000 + MO| 225 -1.549337 -42.159610 2.000000 + MO| 226 -1.549333 -42.159499 2.000000 + MO| 227 -1.549318 -42.159094 2.000000 + MO| 228 -1.549318 -42.159094 2.000000 + MO| 229 -1.549296 -42.158477 2.000000 + MO| 230 -1.549195 -42.155752 2.000000 + MO| 231 -1.549153 -42.154584 2.000000 + MO| 232 -1.549153 -42.154584 2.000000 + MO| 233 -1.548710 -42.142551 2.000000 + MO| 234 -1.548710 -42.142550 2.000000 + MO| 235 -1.548694 -42.142119 2.000000 + MO| 236 -1.548566 -42.138624 2.000000 + MO| 237 -1.548566 -42.138624 2.000000 + MO| 238 -1.548509 -42.137064 2.000000 + MO| 239 -1.548492 -42.136598 2.000000 + MO| 240 -1.548492 -42.136598 2.000000 + MO| 241 -1.548480 -42.136280 2.000000 + MO| 242 -1.548473 -42.136081 2.000000 + MO| 243 -1.548463 -42.135828 2.000000 + MO| 244 -1.548463 -42.135828 2.000000 + MO| 245 -1.548331 -42.132231 2.000000 + MO| 246 -1.548323 -42.132010 2.000000 + MO| 247 -1.548323 -42.132010 2.000000 + MO| 248 -1.548151 -42.127344 2.000000 + MO| 249 -1.548151 -42.127344 2.000000 + MO| 250 -1.548137 -42.126947 2.000000 + MO| 251 -1.548036 -42.124194 2.000000 + MO| 252 -1.548036 -42.124194 2.000000 + MO| 253 -1.548005 -42.123364 2.000000 + MO| 254 -1.547756 -42.116574 2.000000 + MO| 255 -1.547726 -42.115772 2.000000 + MO| 256 -1.547726 -42.115772 2.000000 + MO| 257 -1.547666 -42.114138 2.000000 + MO| 258 -1.547640 -42.113434 2.000000 + MO| 259 -1.547640 -42.113434 2.000000 + MO| 260 -1.547632 -42.113199 2.000000 + MO| 261 -1.547629 -42.113138 2.000000 + MO| 262 -1.547623 -42.112950 2.000000 + MO| 263 -1.547623 -42.112950 2.000000 + MO| 264 -1.547608 -42.112562 2.000000 + MO| 265 -1.547608 -42.112562 2.000000 + MO| 266 -1.547579 -42.111759 2.000000 + MO| 267 -1.547566 -42.111416 2.000000 + MO| 268 -1.547566 -42.111416 2.000000 + MO| 269 -1.547520 -42.110159 2.000000 + MO| 270 -1.547493 -42.109414 2.000000 + MO| 271 -1.547493 -42.109414 2.000000 + MO| 272 -1.547453 -42.108346 2.000000 + MO| 273 -1.547451 -42.108288 2.000000 + MO| 274 -1.547451 -42.108288 2.000000 + MO| 275 -1.547398 -42.106836 2.000000 + MO| 276 -1.547398 -42.106836 2.000000 + MO| 277 -1.547395 -42.106766 2.000000 + MO| 278 -1.547381 -42.106387 2.000000 + MO| 279 -1.547328 -42.104945 2.000000 + MO| 280 -1.547286 -42.103807 2.000000 + MO| 281 -1.547286 -42.103807 2.000000 + MO| 282 -1.547284 -42.103736 2.000000 + MO| 283 -1.547267 -42.103282 2.000000 + MO| 284 -1.547267 -42.103282 2.000000 + MO| 285 -1.547243 -42.102619 2.000000 + MO| 286 -1.547243 -42.102619 2.000000 + MO| 287 -1.547228 -42.102228 2.000000 + MO| 288 -1.547187 -42.101104 2.000000 + MO| 289 -1.547187 -42.101104 2.000000 + MO| 290 -1.547183 -42.100985 2.000000 + MO| 291 -1.547117 -42.099189 2.000000 + MO| 292 -1.547116 -42.099163 2.000000 + MO| 293 -1.547116 -42.099163 2.000000 + MO| 294 -1.547043 -42.097194 2.000000 + MO| 295 -1.547039 -42.097076 2.000000 + MO| 296 -1.547039 -42.097076 2.000000 + MO| 297 -1.546990 -42.095742 2.000000 + MO| 298 -1.546979 -42.095427 2.000000 + MO| 299 -1.546979 -42.095427 2.000000 + MO| 300 -1.546976 -42.095358 2.000000 + MO| 301 -1.546974 -42.095297 2.000000 + MO| 302 -1.546974 -42.095297 2.000000 + MO| 303 -1.546958 -42.094858 2.000000 + MO| 304 -1.546948 -42.094605 2.000000 + MO| 305 -1.546943 -42.094455 2.000000 + MO| 306 -1.546943 -42.094455 2.000000 + MO| 307 -1.546891 -42.093051 2.000000 + MO| 308 -1.546891 -42.093051 2.000000 + MO| 309 -1.546880 -42.092733 2.000000 + MO| 310 -1.546880 -42.092733 2.000000 + MO| 311 -1.546868 -42.092432 2.000000 + MO| 312 -1.546845 -42.091782 2.000000 + MO| 313 -1.546845 -42.091782 2.000000 + MO| 314 -1.546834 -42.091505 2.000000 + MO| 315 -1.546820 -42.091117 2.000000 + MO| 316 -1.546820 -42.091117 2.000000 + MO| 317 -1.546806 -42.090736 2.000000 + MO| 318 -1.546766 -42.089646 2.000000 + MO| 319 -1.546766 -42.089646 2.000000 + MO| 320 -1.546754 -42.089310 2.000000 + MO| 321 -1.546721 -42.088406 2.000000 + MO| 322 -1.546721 -42.088406 2.000000 + MO| 323 -1.546701 -42.087875 2.000000 + MO| 324 -1.546692 -42.087642 2.000000 + MO| 325 -1.546683 -42.087390 2.000000 + MO| 326 -1.546683 -42.087390 2.000000 + MO| 327 -1.546682 -42.087366 2.000000 + MO| 328 -1.546669 -42.087006 2.000000 + MO| 329 -1.546669 -42.087006 2.000000 + MO| 330 -1.546662 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1833 -0.142122 -3.867330 2.000000 + MO| 1834 -0.141623 -3.853768 2.000000 + MO| 1835 -0.141623 -3.853768 2.000000 + MO| 1836 -0.140351 -3.819137 2.000000 + MO| 1837 -0.140351 -3.819137 2.000000 + MO| 1838 -0.140340 -3.818841 2.000000 + MO| 1839 -0.140265 -3.816796 2.000000 + MO| 1840 -0.140139 -3.813387 2.000000 + MO| 1841 -0.140139 -3.813387 2.000000 + MO| 1842 -0.138240 -3.761713 2.000000 + MO| 1843 -0.137671 -3.746215 2.000000 + MO| 1844 -0.137671 -3.746215 2.000000 + MO| 1845 -0.137398 -3.738803 2.000000 + MO| 1846 -0.137200 -3.733400 2.000000 + MO| 1847 -0.137200 -3.733400 2.000000 + MO| 1848 -0.136327 -3.709644 2.000000 + MO| 1849 -0.136327 -3.709644 2.000000 + MO| 1850 -0.136314 -3.709296 2.000000 + MO| 1851 -0.136286 -3.708518 2.000000 + MO| 1852 -0.136245 -3.707428 2.000000 + MO| 1853 -0.136245 -3.707428 2.000000 + MO| 1854 -0.135015 -3.673949 2.000000 + MO| 1855 -0.132118 -3.595122 2.000000 + MO| 1856 -0.131805 -3.586587 2.000000 + MO| 1857 -0.131805 -3.586587 2.000000 + MO| 1858 -0.131463 -3.577299 2.000000 + MO| 1859 -0.131462 -3.577256 2.000000 + MO| 1860 -0.131443 -3.576738 2.000000 + MO| 1861 -0.131443 -3.576738 2.000000 + MO| 1862 -0.131440 -3.576666 2.000000 + MO| 1863 -0.131440 -3.576666 2.000000 + MO| 1864 -0.131421 -3.576144 2.000000 + MO| 1865 -0.131136 -3.568383 2.000000 + MO| 1866 -0.131136 -3.568383 2.000000 + MO| 1867 -0.128395 -3.493793 2.000000 + MO| 1868 -0.123375 -3.357193 2.000000 + MO| 1869 -0.123375 -3.357193 2.000000 + MO| 1870 -0.082925 -2.256495 0.000000 + MO| 1871 -0.082925 -2.256495 0.000000 + MO| 1872 -0.065955 -1.794728 0.000000 + MO| 1873 -0.065955 -1.794728 0.000000 + MO| 1874 -0.060898 -1.657115 0.000000 + MO| 1875 -0.060898 -1.657114 0.000000 + MO| 1876 -0.060872 -1.656415 0.000000 + MO| 1877 -0.060603 -1.649079 0.000000 + MO| 1878 -0.060491 -1.646037 0.000000 + MO| 1879 -0.060491 -1.646036 0.000000 + MO| 1880 -0.055685 -1.515263 0.000000 + MO| 1881 -0.055612 -1.513281 0.000000 + MO| 1882 -0.055612 -1.513281 0.000000 + MO| 1883 -0.055606 -1.513128 0.000000 + MO| 1884 -0.055606 -1.513127 0.000000 + MO| 1885 -0.055606 -1.513126 0.000000 + MO| 1886 -0.055598 -1.512897 0.000000 + MO| 1887 -0.055589 -1.512653 0.000000 + MO| 1888 -0.055587 -1.512613 0.000000 + MO| 1889 -0.055579 -1.512379 0.000000 + MO| 1890 -0.055579 -1.512379 0.000000 + MO| 1891 -0.055575 -1.512284 0.000000 + MO| 1892 -0.055575 -1.512284 0.000000 + MO| 1893 -0.055575 -1.512269 0.000000 + MO| 1894 -0.055568 -1.512083 0.000000 + MO| 1895 -0.055568 -1.512082 0.000000 + MO| 1896 -0.055568 -1.512069 0.000000 + MO| 1897 -0.055563 -1.511944 0.000000 + MO| 1898 -0.055563 -1.511944 0.000000 + MO| 1899 -0.055560 -1.511867 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.123375 a.u. -3.357193 eV + MO| Band gap: 0.040450 a.u. 1.100698 eV + + 6 Broy./Diag. 0.40E+00 11.2 0.01211886 -12539.8022156094 -2.25E+00 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 6 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.843745 -77.382229 2.000000 + MO| 2 -2.843702 -77.381070 2.000000 + MO| 3 -2.843702 -77.381070 2.000000 + MO| 4 -2.843557 -77.377131 2.000000 + MO| 5 -2.843487 -77.375220 2.000000 + MO| 6 -2.843487 -77.375220 2.000000 + MO| 7 -2.843058 -77.363547 2.000000 + MO| 8 -2.843058 -77.363547 2.000000 + MO| 9 -2.843058 -77.363536 2.000000 + MO| 10 -2.842970 -77.361140 2.000000 + MO| 11 -2.842969 -77.361132 2.000000 + MO| 12 -2.842969 -77.361132 2.000000 + MO| 13 -2.842905 -77.359383 2.000000 + MO| 14 -2.842888 -77.358913 2.000000 + MO| 15 -2.842888 -77.358913 2.000000 + MO| 16 -2.842865 -77.358301 2.000000 + MO| 17 -2.842865 -77.358286 2.000000 + MO| 18 -2.842865 -77.358286 2.000000 + MO| 19 -2.842853 -77.357962 2.000000 + MO| 20 -2.842836 -77.357501 2.000000 + MO| 21 -2.842829 -77.357307 2.000000 + MO| 22 -2.842829 -77.357307 2.000000 + MO| 23 -2.842821 -77.357101 2.000000 + MO| 24 -2.842820 -77.357056 2.000000 + MO| 25 -2.842820 -77.357055 2.000000 + MO| 26 -2.842811 -77.356813 2.000000 + MO| 27 -2.842811 -77.356813 2.000000 + MO| 28 -2.842793 -77.356341 2.000000 + MO| 29 -2.842786 -77.356128 2.000000 + MO| 30 -2.842786 -77.356128 2.000000 + MO| 31 -2.842767 -77.355630 2.000000 + MO| 32 -2.842764 -77.355547 2.000000 + MO| 33 -2.842764 -77.355545 2.000000 + MO| 34 -2.842764 -77.355545 2.000000 + MO| 35 -2.842760 -77.355442 2.000000 + MO| 36 -2.842760 -77.355442 2.000000 + MO| 37 -2.842752 -77.355203 2.000000 + MO| 38 -2.842751 -77.355193 2.000000 + MO| 39 -2.842741 -77.354928 2.000000 + MO| 40 -2.842741 -77.354928 2.000000 + MO| 41 -2.842734 -77.354730 2.000000 + MO| 42 -2.842731 -77.354632 2.000000 + MO| 43 -2.842731 -77.354632 2.000000 + MO| 44 -2.842716 -77.354246 2.000000 + MO| 45 -2.842716 -77.354246 2.000000 + MO| 46 -2.842699 -77.353772 2.000000 + MO| 47 -2.842698 -77.353759 2.000000 + MO| 48 -2.842698 -77.353759 2.000000 + MO| 49 -2.842692 -77.353587 2.000000 + MO| 50 -2.842690 -77.353538 2.000000 + MO| 51 -2.842690 -77.353535 2.000000 + MO| 52 -2.842690 -77.353535 2.000000 + MO| 53 -2.842684 -77.353364 2.000000 + MO| 54 -2.842684 -77.353364 2.000000 + MO| 55 -2.842682 -77.353300 2.000000 + MO| 56 -2.842682 -77.353300 2.000000 + MO| 57 -2.842678 -77.353212 2.000000 + MO| 58 -2.842676 -77.353159 2.000000 + MO| 59 -2.842668 -77.352932 2.000000 + MO| 60 -2.842668 -77.352932 2.000000 + MO| 61 -2.842660 -77.352714 2.000000 + MO| 62 -2.842655 -77.352587 2.000000 + MO| 63 -2.842650 -77.352434 2.000000 + MO| 64 -2.842650 -77.352434 2.000000 + MO| 65 -2.842649 -77.352422 2.000000 + MO| 66 -2.842640 -77.352174 2.000000 + MO| 67 -2.842640 -77.352174 2.000000 + MO| 68 -2.842632 -77.351957 2.000000 + MO| 69 -2.842632 -77.351957 2.000000 + MO| 70 -2.842624 -77.351724 2.000000 + MO| 71 -2.842624 -77.351724 2.000000 + MO| 72 -2.842624 -77.351721 2.000000 + MO| 73 -2.842623 -77.351697 2.000000 + MO| 74 -2.842620 -77.351632 2.000000 + MO| 75 -2.842620 -77.351632 2.000000 + MO| 76 -2.842619 -77.351609 2.000000 + MO| 77 -2.842619 -77.351609 2.000000 + MO| 78 -2.842617 -77.351543 2.000000 + MO| 79 -2.842616 -77.351523 2.000000 + MO| 80 -2.842616 -77.351523 2.000000 + MO| 81 -2.842616 -77.351514 2.000000 + MO| 82 -2.842606 -77.351257 2.000000 + MO| 83 -2.842603 -77.351172 2.000000 + MO| 84 -2.842603 -77.351172 2.000000 + MO| 85 -2.842599 -77.351063 2.000000 + MO| 86 -2.842599 -77.351063 2.000000 + MO| 87 -2.842598 -77.351025 2.000000 + MO| 88 -2.842595 -77.350944 2.000000 + MO| 89 -2.842594 -77.350920 2.000000 + MO| 90 -2.842594 -77.350909 2.000000 + MO| 91 -2.842594 -77.350909 2.000000 + MO| 92 -2.842586 -77.350695 2.000000 + MO| 93 -2.842580 -77.350529 2.000000 + MO| 94 -2.842580 -77.350529 2.000000 + MO| 95 -2.842577 -77.350462 2.000000 + MO| 96 -2.842576 -77.350418 2.000000 + MO| 97 -2.842576 -77.350418 2.000000 + MO| 98 -2.842575 -77.350398 2.000000 + MO| 99 -2.842575 -77.350398 2.000000 + MO| 100 -2.842573 -77.350351 2.000000 + MO| 101 -2.842573 -77.350349 2.000000 + MO| 102 -2.842570 -77.350264 2.000000 + MO| 103 -2.842570 -77.350264 2.000000 + MO| 104 -2.842569 -77.350226 2.000000 + MO| 105 -2.842569 -77.350226 2.000000 + MO| 106 -2.842566 -77.350154 2.000000 + MO| 107 -2.842566 -77.350150 2.000000 + MO| 108 -2.842566 -77.350150 2.000000 + MO| 109 -2.842565 -77.350117 2.000000 + MO| 110 -2.842557 -77.349904 2.000000 + MO| 111 -2.842557 -77.349904 2.000000 + MO| 112 -2.842553 -77.349790 2.000000 + MO| 113 -2.842553 -77.349790 2.000000 + MO| 114 -2.842551 -77.349755 2.000000 + MO| 115 -2.842549 -77.349691 2.000000 + MO| 116 -2.842549 -77.349689 2.000000 + MO| 117 -2.842549 -77.349689 2.000000 + MO| 118 -2.842544 -77.349560 2.000000 + MO| 119 -2.842544 -77.349560 2.000000 + MO| 120 -2.842542 -77.349495 2.000000 + MO| 121 -2.842539 -77.349423 2.000000 + MO| 122 -2.842535 -77.349320 2.000000 + MO| 123 -2.842535 -77.349320 2.000000 + MO| 124 -2.842533 -77.349254 2.000000 + MO| 125 -2.842532 -77.349238 2.000000 + MO| 126 -2.842528 -77.349110 2.000000 + MO| 127 -2.842528 -77.349110 2.000000 + MO| 128 -2.842527 -77.349091 2.000000 + MO| 129 -2.842527 -77.349091 2.000000 + MO| 130 -2.842518 -77.348845 2.000000 + MO| 131 -2.842514 -77.348745 2.000000 + MO| 132 -2.842514 -77.348745 2.000000 + MO| 133 -2.842500 -77.348360 2.000000 + MO| 134 -2.842500 -77.348356 2.000000 + MO| 135 -2.842500 -77.348356 2.000000 + MO| 136 -2.842441 -77.346747 2.000000 + MO| 137 -2.842441 -77.346747 2.000000 + MO| 138 -2.842440 -77.346738 2.000000 + MO| 139 -2.841686 -77.326198 2.000000 + MO| 140 -2.841686 -77.326198 2.000000 + MO| 141 -2.841685 -77.326171 2.000000 + MO| 142 -2.841610 -77.324150 2.000000 + MO| 143 -2.841608 -77.324075 2.000000 + MO| 144 -2.841608 -77.324075 2.000000 + MO| 145 -1.550952 -42.203551 2.000000 + MO| 146 -1.550952 -42.203551 2.000000 + MO| 147 -1.550004 -42.177749 2.000000 + MO| 148 -1.549755 -42.170987 2.000000 + MO| 149 -1.549746 -42.170721 2.000000 + MO| 150 -1.549746 -42.170721 2.000000 + MO| 151 -1.549556 -42.165564 2.000000 + MO| 152 -1.549547 -42.165311 2.000000 + MO| 153 -1.549547 -42.165311 2.000000 + MO| 154 -1.549515 -42.164448 2.000000 + MO| 155 -1.549510 -42.164319 2.000000 + MO| 156 -1.549510 -42.164319 2.000000 + MO| 157 -1.549482 -42.163559 2.000000 + MO| 158 -1.549482 -42.163559 2.000000 + MO| 159 -1.549434 -42.162241 2.000000 + MO| 160 -1.549407 -42.161497 2.000000 + MO| 161 -1.549392 -42.161111 2.000000 + MO| 162 -1.549392 -42.161111 2.000000 + MO| 163 -1.549361 -42.160268 2.000000 + MO| 164 -1.549319 -42.159103 2.000000 + MO| 165 -1.549319 -42.159103 2.000000 + MO| 166 -1.549208 -42.156102 2.000000 + MO| 167 -1.549196 -42.155755 2.000000 + MO| 168 -1.549196 -42.155755 2.000000 + MO| 169 -1.549180 -42.155340 2.000000 + MO| 170 -1.549180 -42.155340 2.000000 + MO| 171 -1.549081 -42.152631 2.000000 + MO| 172 -1.549068 -42.152284 2.000000 + MO| 173 -1.549028 -42.151186 2.000000 + MO| 174 -1.549028 -42.151186 2.000000 + MO| 175 -1.548926 -42.148429 2.000000 + MO| 176 -1.548898 -42.147666 2.000000 + MO| 177 -1.548898 -42.147666 2.000000 + MO| 178 -1.548866 -42.146789 2.000000 + MO| 179 -1.548841 -42.146108 2.000000 + MO| 180 -1.548841 -42.146108 2.000000 + MO| 181 -1.548805 -42.145132 2.000000 + MO| 182 -1.548805 -42.145132 2.000000 + MO| 183 -1.548765 -42.144033 2.000000 + MO| 184 -1.548744 -42.143462 2.000000 + MO| 185 -1.548744 -42.143462 2.000000 + MO| 186 -1.548742 -42.143409 2.000000 + MO| 187 -1.548732 -42.143129 2.000000 + MO| 188 -1.548671 -42.141491 2.000000 + MO| 189 -1.548671 -42.141490 2.000000 + MO| 190 -1.548640 -42.140649 2.000000 + MO| 191 -1.548636 -42.140535 2.000000 + MO| 192 -1.548636 -42.140534 2.000000 + MO| 193 -1.548589 -42.139262 2.000000 + MO| 194 -1.548589 -42.139250 2.000000 + MO| 195 -1.548589 -42.139250 2.000000 + MO| 196 -1.548519 -42.137338 2.000000 + MO| 197 -1.548519 -42.137338 2.000000 + MO| 198 -1.548499 -42.136801 2.000000 + MO| 199 -1.548499 -42.136798 2.000000 + MO| 200 -1.548498 -42.136764 2.000000 + MO| 201 -1.548498 -42.136764 2.000000 + MO| 202 -1.548491 -42.136579 2.000000 + MO| 203 -1.548491 -42.136579 2.000000 + MO| 204 -1.548467 -42.135917 2.000000 + MO| 205 -1.548453 -42.135546 2.000000 + MO| 206 -1.548453 -42.135546 2.000000 + MO| 207 -1.548424 -42.134765 2.000000 + MO| 208 -1.548418 -42.134596 2.000000 + MO| 209 -1.548418 -42.134596 2.000000 + MO| 210 -1.548411 -42.134408 2.000000 + MO| 211 -1.548374 -42.133411 2.000000 + MO| 212 -1.548374 -42.133411 2.000000 + MO| 213 -1.548165 -42.127699 2.000000 + MO| 214 -1.548115 -42.126343 2.000000 + MO| 215 -1.548115 -42.126343 2.000000 + MO| 216 -1.548034 -42.124154 2.000000 + MO| 217 -1.548010 -42.123499 2.000000 + MO| 218 -1.547953 -42.121956 2.000000 + MO| 219 -1.547953 -42.121956 2.000000 + MO| 220 -1.547943 -42.121684 2.000000 + MO| 221 -1.547938 -42.121522 2.000000 + MO| 222 -1.547934 -42.121427 2.000000 + MO| 223 -1.547934 -42.121427 2.000000 + MO| 224 -1.547931 -42.121348 2.000000 + MO| 225 -1.547931 -42.121348 2.000000 + MO| 226 -1.547927 -42.121231 2.000000 + MO| 227 -1.547916 -42.120945 2.000000 + MO| 228 -1.547916 -42.120945 2.000000 + MO| 229 -1.547893 -42.120320 2.000000 + MO| 230 -1.547805 -42.117922 2.000000 + MO| 231 -1.547757 -42.116597 2.000000 + MO| 232 -1.547757 -42.116597 2.000000 + MO| 233 -1.547305 -42.104315 2.000000 + MO| 234 -1.547305 -42.104315 2.000000 + MO| 235 -1.547298 -42.104125 2.000000 + MO| 236 -1.547166 -42.100538 2.000000 + MO| 237 -1.547166 -42.100538 2.000000 + MO| 238 -1.547099 -42.098706 2.000000 + MO| 239 -1.547086 -42.098345 2.000000 + MO| 240 -1.547086 -42.098345 2.000000 + MO| 241 -1.547081 -42.098203 2.000000 + MO| 242 -1.547076 -42.098066 2.000000 + MO| 243 -1.547061 -42.097675 2.000000 + MO| 244 -1.547061 -42.097675 2.000000 + MO| 245 -1.546924 -42.093941 2.000000 + MO| 246 -1.546924 -42.093941 2.000000 + MO| 247 -1.546914 -42.093667 2.000000 + MO| 248 -1.546746 -42.089096 2.000000 + MO| 249 -1.546746 -42.089096 2.000000 + MO| 250 -1.546732 -42.088727 2.000000 + MO| 251 -1.546639 -42.086184 2.000000 + MO| 252 -1.546639 -42.086184 2.000000 + MO| 253 -1.546604 -42.085247 2.000000 + MO| 254 -1.546366 -42.078765 2.000000 + MO| 255 -1.546327 -42.077697 2.000000 + MO| 256 -1.546327 -42.077697 2.000000 + MO| 257 -1.546281 -42.076459 2.000000 + MO| 258 -1.546237 -42.075257 2.000000 + MO| 259 -1.546237 -42.075257 2.000000 + MO| 260 -1.546225 -42.074923 2.000000 + MO| 261 -1.546223 -42.074859 2.000000 + MO| 262 -1.546218 -42.074727 2.000000 + MO| 263 -1.546218 -42.074727 2.000000 + MO| 264 -1.546208 -42.074460 2.000000 + MO| 265 -1.546208 -42.074460 2.000000 + MO| 266 -1.546198 -42.074181 2.000000 + MO| 267 -1.546198 -42.074181 2.000000 + MO| 268 -1.546185 -42.073823 2.000000 + MO| 269 -1.546136 -42.072497 2.000000 + MO| 270 -1.546091 -42.071271 2.000000 + MO| 271 -1.546091 -42.071271 2.000000 + MO| 272 -1.546065 -42.070574 2.000000 + MO| 273 -1.546065 -42.070574 2.000000 + MO| 274 -1.546065 -42.070567 2.000000 + MO| 275 -1.546019 -42.069321 2.000000 + MO| 276 -1.546019 -42.069321 2.000000 + MO| 277 -1.546004 -42.068896 2.000000 + MO| 278 -1.545976 -42.068142 2.000000 + MO| 279 -1.545947 -42.067344 2.000000 + MO| 280 -1.545897 -42.065989 2.000000 + MO| 281 -1.545891 -42.065840 2.000000 + MO| 282 -1.545891 -42.065840 2.000000 + MO| 283 -1.545882 -42.065596 2.000000 + MO| 284 -1.545882 -42.065596 2.000000 + MO| 285 -1.545857 -42.064915 2.000000 + MO| 286 -1.545857 -42.064915 2.000000 + MO| 287 -1.545841 -42.064468 2.000000 + MO| 288 -1.545804 -42.063462 2.000000 + MO| 289 -1.545804 -42.063462 2.000000 + MO| 290 -1.545797 -42.063278 2.000000 + MO| 291 -1.545736 -42.061617 2.000000 + MO| 292 -1.545736 -42.061617 2.000000 + MO| 293 -1.545694 -42.060473 2.000000 + MO| 294 -1.545655 -42.059401 2.000000 + MO| 295 -1.545643 -42.059073 2.000000 + MO| 296 -1.545643 -42.059073 2.000000 + MO| 297 -1.545605 -42.058041 2.000000 + MO| 298 -1.545591 -42.057673 2.000000 + MO| 299 -1.545591 -42.057673 2.000000 + MO| 300 -1.545588 -42.057591 2.000000 + MO| 301 -1.545586 -42.057542 2.000000 + MO| 302 -1.545586 -42.057542 2.000000 + MO| 303 -1.545571 -42.057123 2.000000 + MO| 304 -1.545559 -42.056789 2.000000 + MO| 305 -1.545559 -42.056789 2.000000 + MO| 306 -1.545552 -42.056599 2.000000 + MO| 307 -1.545506 -42.055350 2.000000 + MO| 308 -1.545506 -42.055350 2.000000 + MO| 309 -1.545482 -42.054701 2.000000 + MO| 310 -1.545482 -42.054701 2.000000 + MO| 311 -1.545480 -42.054647 2.000000 + MO| 312 -1.545457 -42.054026 2.000000 + MO| 313 -1.545457 -42.054026 2.000000 + MO| 314 -1.545429 -42.053250 2.000000 + MO| 315 -1.545424 -42.053134 2.000000 + MO| 316 -1.545421 -42.053032 2.000000 + MO| 317 -1.545421 -42.053032 2.000000 + MO| 318 -1.545380 -42.051924 2.000000 + MO| 319 -1.545380 -42.051924 2.000000 + MO| 320 -1.545348 -42.051056 2.000000 + MO| 321 -1.545319 -42.050276 2.000000 + MO| 322 -1.545319 -42.050276 2.000000 + MO| 323 -1.545311 -42.050050 2.000000 + MO| 324 -1.545303 -42.049835 2.000000 + MO| 325 -1.545278 -42.049146 2.000000 + MO| 326 -1.545278 -42.049146 2.000000 + MO| 327 -1.545276 -42.049100 2.000000 + MO| 328 -1.545275 -42.049080 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-4.043780 2.000000 + MO| 1782 -0.148604 -4.043727 2.000000 + MO| 1783 -0.148604 -4.043727 2.000000 + MO| 1784 -0.148604 -4.043710 2.000000 + MO| 1785 -0.148600 -4.043622 2.000000 + MO| 1786 -0.148525 -4.041572 2.000000 + MO| 1787 -0.148525 -4.041572 2.000000 + MO| 1788 -0.148250 -4.034097 2.000000 + MO| 1789 -0.148250 -4.034097 2.000000 + MO| 1790 -0.148163 -4.031708 2.000000 + MO| 1791 -0.148116 -4.030444 2.000000 + MO| 1792 -0.148116 -4.030442 2.000000 + MO| 1793 -0.148062 -4.028965 2.000000 + MO| 1794 -0.148062 -4.028965 2.000000 + MO| 1795 -0.148055 -4.028781 2.000000 + MO| 1796 -0.148055 -4.028781 2.000000 + MO| 1797 -0.148050 -4.028649 2.000000 + MO| 1798 -0.147377 -4.010324 2.000000 + MO| 1799 -0.147377 -4.010324 2.000000 + MO| 1800 -0.145892 -3.969924 2.000000 + MO| 1801 -0.145667 -3.963787 2.000000 + MO| 1802 -0.145667 -3.963787 2.000000 + MO| 1803 -0.144964 -3.944669 2.000000 + MO| 1804 -0.144955 -3.944436 2.000000 + MO| 1805 -0.144955 -3.944436 2.000000 + MO| 1806 -0.144953 -3.944381 2.000000 + MO| 1807 -0.144947 -3.944204 2.000000 + MO| 1808 -0.144947 -3.944203 2.000000 + MO| 1809 -0.144892 -3.942715 2.000000 + MO| 1810 -0.144510 -3.932325 2.000000 + MO| 1811 -0.144510 -3.932325 2.000000 + MO| 1812 -0.141902 -3.861352 2.000000 + MO| 1813 -0.141902 -3.861352 2.000000 + MO| 1814 -0.141793 -3.858395 2.000000 + MO| 1815 -0.141790 -3.858301 2.000000 + MO| 1816 -0.141790 -3.858301 2.000000 + MO| 1817 -0.141764 -3.857600 2.000000 + MO| 1818 -0.141627 -3.853869 2.000000 + MO| 1819 -0.141496 -3.850293 2.000000 + MO| 1820 -0.141496 -3.850293 2.000000 + MO| 1821 -0.141255 -3.843753 2.000000 + MO| 1822 -0.141228 -3.843011 2.000000 + MO| 1823 -0.141209 -3.842483 2.000000 + MO| 1824 -0.141209 -3.842483 2.000000 + MO| 1825 -0.141190 -3.841976 2.000000 + MO| 1826 -0.141190 -3.841976 2.000000 + MO| 1827 -0.141176 -3.841585 2.000000 + MO| 1828 -0.140888 -3.833765 2.000000 + MO| 1829 -0.140888 -3.833764 2.000000 + MO| 1830 -0.140656 -3.827436 2.000000 + MO| 1831 -0.140656 -3.827436 2.000000 + MO| 1832 -0.140627 -3.826657 2.000000 + MO| 1833 -0.140599 -3.825890 2.000000 + MO| 1834 -0.140107 -3.812493 2.000000 + MO| 1835 -0.140107 -3.812493 2.000000 + MO| 1836 -0.138947 -3.780954 2.000000 + MO| 1837 -0.138947 -3.780954 2.000000 + MO| 1838 -0.138936 -3.780641 2.000000 + MO| 1839 -0.138853 -3.778376 2.000000 + MO| 1840 -0.138730 -3.775034 2.000000 + MO| 1841 -0.138730 -3.775034 2.000000 + MO| 1842 -0.136733 -3.720705 2.000000 + MO| 1843 -0.136155 -3.704962 2.000000 + MO| 1844 -0.136155 -3.704962 2.000000 + MO| 1845 -0.135883 -3.697577 2.000000 + MO| 1846 -0.135682 -3.692097 2.000000 + MO| 1847 -0.135682 -3.692097 2.000000 + MO| 1848 -0.134952 -3.672224 2.000000 + MO| 1849 -0.134952 -3.672224 2.000000 + MO| 1850 -0.134939 -3.671879 2.000000 + MO| 1851 -0.134888 -3.670499 2.000000 + MO| 1852 -0.134870 -3.669992 2.000000 + MO| 1853 -0.134870 -3.669992 2.000000 + MO| 1854 -0.133649 -3.636765 2.000000 + MO| 1855 -0.130602 -3.553858 2.000000 + MO| 1856 -0.130280 -3.545089 2.000000 + MO| 1857 -0.130280 -3.545089 2.000000 + MO| 1858 -0.129935 -3.535724 2.000000 + MO| 1859 -0.129935 -3.535711 2.000000 + MO| 1860 -0.129914 -3.535150 2.000000 + MO| 1861 -0.129914 -3.535150 2.000000 + MO| 1862 -0.129912 -3.535078 2.000000 + MO| 1863 -0.129912 -3.535078 2.000000 + MO| 1864 -0.129894 -3.534602 2.000000 + MO| 1865 -0.129608 -3.526811 2.000000 + MO| 1866 -0.129608 -3.526811 2.000000 + MO| 1867 -0.126890 -3.452846 2.000000 + MO| 1868 -0.121846 -3.315596 2.000000 + MO| 1869 -0.121846 -3.315596 2.000000 + MO| 1870 -0.081404 -2.215127 0.000000 + MO| 1871 -0.081404 -2.215127 0.000000 + MO| 1872 -0.064435 -1.753363 0.000000 + MO| 1873 -0.064435 -1.753363 0.000000 + MO| 1874 -0.059490 -1.618811 0.000000 + MO| 1875 -0.059490 -1.618810 0.000000 + MO| 1876 -0.059464 -1.618096 0.000000 + MO| 1877 -0.059193 -1.610711 0.000000 + MO| 1878 -0.059081 -1.607685 0.000000 + MO| 1879 -0.059081 -1.607685 0.000000 + MO| 1880 -0.054237 -1.475850 0.000000 + MO| 1881 -0.054199 -1.474821 0.000000 + MO| 1882 -0.054199 -1.474820 0.000000 + MO| 1883 -0.054195 -1.474733 0.000000 + MO| 1884 -0.054179 -1.474273 0.000000 + MO| 1885 -0.054170 -1.474037 0.000000 + MO| 1886 -0.054170 -1.474036 0.000000 + MO| 1887 -0.054156 -1.473669 0.000000 + MO| 1888 -0.054156 -1.473662 0.000000 + MO| 1889 -0.054156 -1.473661 0.000000 + MO| 1890 -0.054153 -1.473577 0.000000 + MO| 1891 -0.054150 -1.473509 0.000000 + MO| 1892 -0.054150 -1.473509 0.000000 + MO| 1893 -0.054147 -1.473412 0.000000 + MO| 1894 -0.054147 -1.473412 0.000000 + MO| 1895 -0.054147 -1.473404 0.000000 + MO| 1896 -0.054136 -1.473125 0.000000 + MO| 1897 -0.054136 -1.473125 0.000000 + MO| 1898 -0.054129 -1.472922 0.000000 + MO| 1899 -0.054102 -1.472196 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.121846 a.u. -3.315596 eV + MO| Band gap: 0.040441 a.u. 1.100469 eV + + 7 Broy./Diag. 0.40E+00 11.3 0.00244131 -12543.4840603875 -3.68E+00 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 7 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.841549 -77.322476 2.000000 + MO| 2 -2.841531 -77.321979 2.000000 + MO| 3 -2.841531 -77.321979 2.000000 + MO| 4 -2.841230 -77.313812 2.000000 + MO| 5 -2.841136 -77.311242 2.000000 + MO| 6 -2.841136 -77.311242 2.000000 + MO| 7 -2.840834 -77.303035 2.000000 + MO| 8 -2.840834 -77.303035 2.000000 + MO| 9 -2.840834 -77.303025 2.000000 + MO| 10 -2.840746 -77.300623 2.000000 + MO| 11 -2.840746 -77.300617 2.000000 + MO| 12 -2.840746 -77.300617 2.000000 + MO| 13 -2.840673 -77.298644 2.000000 + MO| 14 -2.840657 -77.298209 2.000000 + MO| 15 -2.840657 -77.298209 2.000000 + MO| 16 -2.840633 -77.297563 2.000000 + MO| 17 -2.840633 -77.297563 2.000000 + MO| 18 -2.840633 -77.297552 2.000000 + MO| 19 -2.840623 -77.297278 2.000000 + MO| 20 -2.840606 -77.296815 2.000000 + MO| 21 -2.840598 -77.296591 2.000000 + MO| 22 -2.840598 -77.296591 2.000000 + MO| 23 -2.840589 -77.296348 2.000000 + MO| 24 -2.840589 -77.296348 2.000000 + MO| 25 -2.840589 -77.296346 2.000000 + MO| 26 -2.840580 -77.296117 2.000000 + MO| 27 -2.840580 -77.296117 2.000000 + MO| 28 -2.840565 -77.295704 2.000000 + MO| 29 -2.840557 -77.295481 2.000000 + MO| 30 -2.840557 -77.295481 2.000000 + MO| 31 -2.840537 -77.294953 2.000000 + MO| 32 -2.840533 -77.294830 2.000000 + MO| 33 -2.840533 -77.294830 2.000000 + MO| 34 -2.840532 -77.294810 2.000000 + MO| 35 -2.840529 -77.294725 2.000000 + MO| 36 -2.840529 -77.294725 2.000000 + MO| 37 -2.840524 -77.294580 2.000000 + MO| 38 -2.840520 -77.294491 2.000000 + MO| 39 -2.840513 -77.294286 2.000000 + MO| 40 -2.840513 -77.294286 2.000000 + MO| 41 -2.840504 -77.294043 2.000000 + MO| 42 -2.840502 -77.294004 2.000000 + MO| 43 -2.840502 -77.294004 2.000000 + MO| 44 -2.840487 -77.293575 2.000000 + MO| 45 -2.840487 -77.293575 2.000000 + MO| 46 -2.840473 -77.293204 2.000000 + MO| 47 -2.840470 -77.293112 2.000000 + MO| 48 -2.840470 -77.293112 2.000000 + MO| 49 -2.840462 -77.292900 2.000000 + MO| 50 -2.840459 -77.292824 2.000000 + MO| 51 -2.840459 -77.292824 2.000000 + MO| 52 -2.840458 -77.292786 2.000000 + MO| 53 -2.840453 -77.292666 2.000000 + MO| 54 -2.840453 -77.292666 2.000000 + MO| 55 -2.840452 -77.292640 2.000000 + MO| 56 -2.840452 -77.292640 2.000000 + MO| 57 -2.840450 -77.292589 2.000000 + MO| 58 -2.840447 -77.292493 2.000000 + MO| 59 -2.840439 -77.292270 2.000000 + MO| 60 -2.840439 -77.292270 2.000000 + MO| 61 -2.840430 -77.292032 2.000000 + MO| 62 -2.840427 -77.291949 2.000000 + MO| 63 -2.840422 -77.291826 2.000000 + MO| 64 -2.840422 -77.291826 2.000000 + MO| 65 -2.840420 -77.291748 2.000000 + MO| 66 -2.840411 -77.291512 2.000000 + MO| 67 -2.840411 -77.291512 2.000000 + MO| 68 -2.840403 -77.291295 2.000000 + MO| 69 -2.840403 -77.291295 2.000000 + MO| 70 -2.840396 -77.291107 2.000000 + MO| 71 -2.840396 -77.291107 2.000000 + MO| 72 -2.840393 -77.291015 2.000000 + MO| 73 -2.840390 -77.290954 2.000000 + MO| 74 -2.840389 -77.290917 2.000000 + MO| 75 -2.840389 -77.290917 2.000000 + MO| 76 -2.840388 -77.290884 2.000000 + MO| 77 -2.840388 -77.290884 2.000000 + MO| 78 -2.840388 -77.290877 2.000000 + MO| 79 -2.840386 -77.290833 2.000000 + MO| 80 -2.840385 -77.290819 2.000000 + MO| 81 -2.840385 -77.290819 2.000000 + MO| 82 -2.840379 -77.290657 2.000000 + MO| 83 -2.840373 -77.290493 2.000000 + MO| 84 -2.840373 -77.290493 2.000000 + MO| 85 -2.840372 -77.290440 2.000000 + MO| 86 -2.840368 -77.290349 2.000000 + MO| 87 -2.840368 -77.290349 2.000000 + MO| 88 -2.840366 -77.290277 2.000000 + MO| 89 -2.840363 -77.290198 2.000000 + MO| 90 -2.840363 -77.290198 2.000000 + MO| 91 -2.840362 -77.290187 2.000000 + MO| 92 -2.840356 -77.290009 2.000000 + MO| 93 -2.840355 -77.289982 2.000000 + MO| 94 -2.840355 -77.289982 2.000000 + MO| 95 -2.840348 -77.289788 2.000000 + MO| 96 -2.840344 -77.289690 2.000000 + MO| 97 -2.840344 -77.289690 2.000000 + MO| 98 -2.840343 -77.289672 2.000000 + MO| 99 -2.840343 -77.289672 2.000000 + MO| 100 -2.840341 -77.289605 2.000000 + MO| 101 -2.840341 -77.289605 2.000000 + MO| 102 -2.840341 -77.289598 2.000000 + MO| 103 -2.840340 -77.289593 2.000000 + MO| 104 -2.840336 -77.289461 2.000000 + MO| 105 -2.840336 -77.289461 2.000000 + MO| 106 -2.840335 -77.289446 2.000000 + MO| 107 -2.840335 -77.289446 2.000000 + MO| 108 -2.840334 -77.289406 2.000000 + MO| 109 -2.840333 -77.289396 2.000000 + MO| 110 -2.840332 -77.289368 2.000000 + MO| 111 -2.840332 -77.289368 2.000000 + MO| 112 -2.840326 -77.289213 2.000000 + MO| 113 -2.840323 -77.289119 2.000000 + MO| 114 -2.840322 -77.289091 2.000000 + MO| 115 -2.840322 -77.289091 2.000000 + MO| 116 -2.840316 -77.288928 2.000000 + MO| 117 -2.840316 -77.288928 2.000000 + MO| 118 -2.840316 -77.288922 2.000000 + MO| 119 -2.840316 -77.288922 2.000000 + MO| 120 -2.840312 -77.288824 2.000000 + MO| 121 -2.840309 -77.288729 2.000000 + MO| 122 -2.840307 -77.288673 2.000000 + MO| 123 -2.840307 -77.288673 2.000000 + MO| 124 -2.840305 -77.288637 2.000000 + MO| 125 -2.840303 -77.288583 2.000000 + MO| 126 -2.840303 -77.288583 2.000000 + MO| 127 -2.840303 -77.288568 2.000000 + MO| 128 -2.840296 -77.288378 2.000000 + MO| 129 -2.840296 -77.288378 2.000000 + MO| 130 -2.840290 -77.288210 2.000000 + MO| 131 -2.840285 -77.288093 2.000000 + MO| 132 -2.840285 -77.288093 2.000000 + MO| 133 -2.840277 -77.287880 2.000000 + MO| 134 -2.840276 -77.287829 2.000000 + MO| 135 -2.840276 -77.287829 2.000000 + MO| 136 -2.840248 -77.287091 2.000000 + MO| 137 -2.840248 -77.287091 2.000000 + MO| 138 -2.840248 -77.287082 2.000000 + MO| 139 -2.839564 -77.268463 2.000000 + MO| 140 -2.839564 -77.268463 2.000000 + MO| 141 -2.839563 -77.268437 2.000000 + MO| 142 -2.839489 -77.266432 2.000000 + MO| 143 -2.839486 -77.266357 2.000000 + MO| 144 -2.839486 -77.266357 2.000000 + MO| 145 -1.548731 -42.143105 2.000000 + MO| 146 -1.548731 -42.143105 2.000000 + MO| 147 -1.547801 -42.117812 2.000000 + MO| 148 -1.547522 -42.110213 2.000000 + MO| 149 -1.547512 -42.109940 2.000000 + MO| 150 -1.547512 -42.109939 2.000000 + MO| 151 -1.547328 -42.104936 2.000000 + MO| 152 -1.547322 -42.104761 2.000000 + MO| 153 -1.547322 -42.104761 2.000000 + MO| 154 -1.547281 -42.103646 2.000000 + MO| 155 -1.547278 -42.103564 2.000000 + MO| 156 -1.547278 -42.103564 2.000000 + MO| 157 -1.547251 -42.102832 2.000000 + MO| 158 -1.547251 -42.102832 2.000000 + MO| 159 -1.547203 -42.101537 2.000000 + MO| 160 -1.547174 -42.100747 2.000000 + MO| 161 -1.547159 -42.100330 2.000000 + MO| 162 -1.547159 -42.100330 2.000000 + MO| 163 -1.547131 -42.099584 2.000000 + MO| 164 -1.547091 -42.098477 2.000000 + MO| 165 -1.547091 -42.098477 2.000000 + MO| 166 -1.546981 -42.095494 2.000000 + MO| 167 -1.546967 -42.095117 2.000000 + MO| 168 -1.546967 -42.095117 2.000000 + MO| 169 -1.546953 -42.094733 2.000000 + MO| 170 -1.546953 -42.094733 2.000000 + MO| 171 -1.546848 -42.091878 2.000000 + MO| 172 -1.546839 -42.091618 2.000000 + MO| 173 -1.546800 -42.090564 2.000000 + MO| 174 -1.546800 -42.090564 2.000000 + MO| 175 -1.546700 -42.087844 2.000000 + MO| 176 -1.546676 -42.087208 2.000000 + MO| 177 -1.546676 -42.087208 2.000000 + MO| 178 -1.546636 -42.086100 2.000000 + MO| 179 -1.546612 -42.085442 2.000000 + MO| 180 -1.546612 -42.085442 2.000000 + MO| 181 -1.546576 -42.084479 2.000000 + MO| 182 -1.546576 -42.084479 2.000000 + MO| 183 -1.546534 -42.083335 2.000000 + MO| 184 -1.546511 -42.082691 2.000000 + MO| 185 -1.546511 -42.082691 2.000000 + MO| 186 -1.546509 -42.082656 2.000000 + MO| 187 -1.546500 -42.082403 2.000000 + MO| 188 -1.546445 -42.080915 2.000000 + MO| 189 -1.546445 -42.080915 2.000000 + MO| 190 -1.546408 -42.079912 2.000000 + MO| 191 -1.546404 -42.079799 2.000000 + MO| 192 -1.546404 -42.079799 2.000000 + MO| 193 -1.546363 -42.078676 2.000000 + MO| 194 -1.546362 -42.078639 2.000000 + MO| 195 -1.546362 -42.078639 2.000000 + MO| 196 -1.546292 -42.076750 2.000000 + MO| 197 -1.546292 -42.076750 2.000000 + MO| 198 -1.546265 -42.076008 2.000000 + MO| 199 -1.546265 -42.076008 2.000000 + MO| 200 -1.546263 -42.075969 2.000000 + MO| 201 -1.546263 -42.075962 2.000000 + MO| 202 -1.546258 -42.075828 2.000000 + MO| 203 -1.546258 -42.075828 2.000000 + MO| 204 -1.546246 -42.075492 2.000000 + MO| 205 -1.546226 -42.074940 2.000000 + MO| 206 -1.546226 -42.074940 2.000000 + MO| 207 -1.546194 -42.074070 2.000000 + MO| 208 -1.546189 -42.073952 2.000000 + MO| 209 -1.546189 -42.073952 2.000000 + MO| 210 -1.546178 -42.073653 2.000000 + MO| 211 -1.546146 -42.072773 2.000000 + MO| 212 -1.546146 -42.072773 2.000000 + MO| 213 -1.545941 -42.067191 2.000000 + MO| 214 -1.545887 -42.065733 2.000000 + MO| 215 -1.545887 -42.065733 2.000000 + MO| 216 -1.545802 -42.063416 2.000000 + MO| 217 -1.545780 -42.062824 2.000000 + MO| 218 -1.545729 -42.061416 2.000000 + MO| 219 -1.545729 -42.061416 2.000000 + MO| 220 -1.545712 -42.060974 2.000000 + MO| 221 -1.545706 -42.060811 2.000000 + MO| 222 -1.545701 -42.060676 2.000000 + MO| 223 -1.545701 -42.060676 2.000000 + MO| 224 -1.545698 -42.060591 2.000000 + MO| 225 -1.545698 -42.060591 2.000000 + MO| 226 -1.545694 -42.060484 2.000000 + MO| 227 -1.545689 -42.060333 2.000000 + MO| 228 -1.545689 -42.060333 2.000000 + MO| 229 -1.545668 -42.059755 2.000000 + MO| 230 -1.545591 -42.057658 2.000000 + MO| 231 -1.545537 -42.056196 2.000000 + MO| 232 -1.545537 -42.056196 2.000000 + MO| 233 -1.545080 -42.043770 2.000000 + MO| 234 -1.545080 -42.043770 2.000000 + MO| 235 -1.545075 -42.043638 2.000000 + MO| 236 -1.544942 -42.040020 2.000000 + MO| 237 -1.544942 -42.040020 2.000000 + MO| 238 -1.544870 -42.038057 2.000000 + MO| 239 -1.544862 -42.037840 2.000000 + MO| 240 -1.544855 -42.037637 2.000000 + MO| 241 -1.544855 -42.037637 2.000000 + MO| 242 -1.544847 -42.037411 2.000000 + MO| 243 -1.544834 -42.037068 2.000000 + MO| 244 -1.544834 -42.037068 2.000000 + MO| 245 -1.544698 -42.033383 2.000000 + MO| 246 -1.544698 -42.033383 2.000000 + MO| 247 -1.544698 -42.033365 2.000000 + MO| 248 -1.544516 -42.028413 2.000000 + MO| 249 -1.544516 -42.028413 2.000000 + MO| 250 -1.544501 -42.028003 2.000000 + MO| 251 -1.544416 -42.025695 2.000000 + MO| 252 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-0.164804 -4.484551 2.000000 + MO| 1706 -0.164804 -4.484551 2.000000 + MO| 1707 -0.164473 -4.475542 2.000000 + MO| 1708 -0.164446 -4.474799 2.000000 + MO| 1709 -0.164446 -4.474799 2.000000 + MO| 1710 -0.164055 -4.464154 2.000000 + MO| 1711 -0.163984 -4.462236 2.000000 + MO| 1712 -0.163982 -4.462170 2.000000 + MO| 1713 -0.163982 -4.462170 2.000000 + MO| 1714 -0.163746 -4.455767 2.000000 + MO| 1715 -0.163746 -4.455767 2.000000 + MO| 1716 -0.162948 -4.434032 2.000000 + MO| 1717 -0.162880 -4.432184 2.000000 + MO| 1718 -0.162880 -4.432184 2.000000 + MO| 1719 -0.162483 -4.421389 2.000000 + MO| 1720 -0.162443 -4.420300 2.000000 + MO| 1721 -0.162443 -4.420300 2.000000 + MO| 1722 -0.161248 -4.387780 2.000000 + MO| 1723 -0.161196 -4.386354 2.000000 + MO| 1724 -0.161185 -4.386072 2.000000 + MO| 1725 -0.161185 -4.386072 2.000000 + MO| 1726 -0.160904 -4.378425 2.000000 + MO| 1727 -0.160904 -4.378425 2.000000 + MO| 1728 -0.159306 -4.334929 2.000000 + MO| 1729 -0.159306 -4.334929 2.000000 + MO| 1730 -0.158465 -4.312054 2.000000 + MO| 1731 -0.158451 -4.311665 2.000000 + MO| 1732 -0.158451 -4.311665 2.000000 + MO| 1733 -0.158372 -4.309510 2.000000 + MO| 1734 -0.156322 -4.253734 2.000000 + MO| 1735 -0.156322 -4.253734 2.000000 + MO| 1736 -0.156223 -4.251044 2.000000 + MO| 1737 -0.155985 -4.244580 2.000000 + MO| 1738 -0.155985 -4.244580 2.000000 + MO| 1739 -0.155832 -4.240416 2.000000 + MO| 1740 -0.153692 -4.182172 2.000000 + MO| 1741 -0.153615 -4.180080 2.000000 + MO| 1742 -0.153615 -4.180080 2.000000 + MO| 1743 -0.153595 -4.179543 2.000000 + MO| 1744 -0.153590 -4.179403 2.000000 + MO| 1745 -0.153590 -4.179403 2.000000 + MO| 1746 -0.153314 -4.171895 2.000000 + MO| 1747 -0.153314 -4.171895 2.000000 + MO| 1748 -0.153140 -4.167157 2.000000 + MO| 1749 -0.153024 -4.163994 2.000000 + MO| 1750 -0.153004 -4.163464 2.000000 + MO| 1751 -0.152994 -4.163167 2.000000 + MO| 1752 -0.152994 -4.163167 2.000000 + MO| 1753 -0.152984 -4.162899 2.000000 + MO| 1754 -0.152984 -4.162899 2.000000 + MO| 1755 -0.152972 -4.162574 2.000000 + MO| 1756 -0.152518 -4.150231 2.000000 + MO| 1757 -0.152518 -4.150231 2.000000 + MO| 1758 -0.150145 -4.085656 2.000000 + MO| 1759 -0.150145 -4.085656 2.000000 + MO| 1760 -0.149367 -4.064496 2.000000 + MO| 1761 -0.149223 -4.060574 2.000000 + MO| 1762 -0.149110 -4.057478 2.000000 + MO| 1763 -0.149084 -4.056784 2.000000 + MO| 1764 -0.149084 -4.056784 2.000000 + MO| 1765 -0.149073 -4.056494 2.000000 + MO| 1766 -0.149073 -4.056494 2.000000 + MO| 1767 -0.149039 -4.055547 2.000000 + MO| 1768 -0.149029 -4.055295 2.000000 + MO| 1769 -0.149027 -4.055219 2.000000 + MO| 1770 -0.149027 -4.055219 2.000000 + MO| 1771 -0.149011 -4.054797 2.000000 + MO| 1772 -0.149005 -4.054624 2.000000 + MO| 1773 -0.149005 -4.054624 2.000000 + MO| 1774 -0.148559 -4.042499 2.000000 + MO| 1775 -0.148559 -4.042499 2.000000 + MO| 1776 -0.146630 -3.990002 2.000000 + MO| 1777 -0.146630 -3.990002 2.000000 + MO| 1778 -0.146512 -3.986793 2.000000 + MO| 1779 -0.146409 -3.983979 2.000000 + MO| 1780 -0.146391 -3.983500 2.000000 + MO| 1781 -0.146391 -3.983500 2.000000 + MO| 1782 -0.146387 -3.983384 2.000000 + MO| 1783 -0.146387 -3.983384 2.000000 + MO| 1784 -0.146386 -3.983358 2.000000 + MO| 1785 -0.146384 -3.983319 2.000000 + MO| 1786 -0.146303 -3.981105 2.000000 + MO| 1787 -0.146303 -3.981105 2.000000 + MO| 1788 -0.146019 -3.973378 2.000000 + MO| 1789 -0.146019 -3.973378 2.000000 + MO| 1790 -0.145918 -3.970619 2.000000 + MO| 1791 -0.145871 -3.969341 2.000000 + MO| 1792 -0.145866 -3.969223 2.000000 + MO| 1793 -0.145809 -3.967673 2.000000 + MO| 1794 -0.145809 -3.967673 2.000000 + MO| 1795 -0.145803 -3.967492 2.000000 + MO| 1796 -0.145803 -3.967492 2.000000 + MO| 1797 -0.145798 -3.967363 2.000000 + MO| 1798 -0.145134 -3.949303 2.000000 + MO| 1799 -0.145134 -3.949303 2.000000 + MO| 1800 -0.143658 -3.909123 2.000000 + MO| 1801 -0.143431 -3.902944 2.000000 + MO| 1802 -0.143431 -3.902944 2.000000 + MO| 1803 -0.142724 -3.883729 2.000000 + MO| 1804 -0.142716 -3.883492 2.000000 + MO| 1805 -0.142716 -3.883492 2.000000 + MO| 1806 -0.142713 -3.883429 2.000000 + MO| 1807 -0.142707 -3.883255 2.000000 + MO| 1808 -0.142707 -3.883255 2.000000 + MO| 1809 -0.142657 -3.881882 2.000000 + MO| 1810 -0.142272 -3.871405 2.000000 + MO| 1811 -0.142272 -3.871405 2.000000 + MO| 1812 -0.139682 -3.800933 2.000000 + MO| 1813 -0.139682 -3.800933 2.000000 + MO| 1814 -0.139604 -3.798816 2.000000 + MO| 1815 -0.139604 -3.798816 2.000000 + MO| 1816 -0.139599 -3.798670 2.000000 + MO| 1817 -0.139563 -3.797694 2.000000 + MO| 1818 -0.139394 -3.793116 2.000000 + MO| 1819 -0.139278 -3.789934 2.000000 + MO| 1820 -0.139278 -3.789934 2.000000 + MO| 1821 -0.139008 -3.782605 2.000000 + MO| 1822 -0.138979 -3.781815 2.000000 + MO| 1823 -0.138957 -3.781217 2.000000 + MO| 1824 -0.138957 -3.781217 2.000000 + MO| 1825 -0.138939 -3.780730 2.000000 + MO| 1826 -0.138939 -3.780730 2.000000 + MO| 1827 -0.138927 -3.780391 2.000000 + MO| 1828 -0.138634 -3.772418 2.000000 + MO| 1829 -0.138634 -3.772418 2.000000 + MO| 1830 -0.138396 -3.765953 2.000000 + MO| 1831 -0.138396 -3.765953 2.000000 + MO| 1832 -0.138368 -3.765186 2.000000 + MO| 1833 -0.138341 -3.764439 2.000000 + MO| 1834 -0.137856 -3.751249 2.000000 + MO| 1835 -0.137856 -3.751249 2.000000 + MO| 1836 -0.136775 -3.721844 2.000000 + MO| 1837 -0.136775 -3.721844 2.000000 + MO| 1838 -0.136763 -3.721505 2.000000 + MO| 1839 -0.136674 -3.719083 2.000000 + MO| 1840 -0.136554 -3.715821 2.000000 + MO| 1841 -0.136554 -3.715821 2.000000 + MO| 1842 -0.134494 -3.659767 2.000000 + MO| 1843 -0.133909 -3.643844 2.000000 + MO| 1844 -0.133909 -3.643844 2.000000 + MO| 1845 -0.133639 -3.636495 2.000000 + MO| 1846 -0.133435 -3.630961 2.000000 + MO| 1847 -0.133435 -3.630961 2.000000 + MO| 1848 -0.132810 -3.613944 2.000000 + MO| 1849 -0.132810 -3.613944 2.000000 + MO| 1850 -0.132797 -3.613585 2.000000 + MO| 1851 -0.132733 -3.611849 2.000000 + MO| 1852 -0.132729 -3.611746 2.000000 + MO| 1853 -0.132729 -3.611746 2.000000 + MO| 1854 -0.131520 -3.578853 2.000000 + MO| 1855 -0.128349 -3.492548 2.000000 + MO| 1856 -0.128024 -3.483722 2.000000 + MO| 1857 -0.128024 -3.483722 2.000000 + MO| 1858 -0.127674 -3.474186 2.000000 + MO| 1859 -0.127673 -3.474162 2.000000 + MO| 1860 -0.127651 -3.473554 2.000000 + MO| 1861 -0.127651 -3.473554 2.000000 + MO| 1862 -0.127648 -3.473480 2.000000 + MO| 1863 -0.127648 -3.473480 2.000000 + MO| 1864 -0.127634 -3.473086 2.000000 + MO| 1865 -0.127349 -3.465356 2.000000 + MO| 1866 -0.127349 -3.465356 2.000000 + MO| 1867 -0.124644 -3.391732 2.000000 + MO| 1868 -0.119581 -3.253970 2.000000 + MO| 1869 -0.119581 -3.253970 2.000000 + MO| 1870 -0.079157 -2.153964 0.000000 + MO| 1871 -0.079157 -2.153964 0.000000 + MO| 1872 -0.062166 -1.691623 0.000000 + MO| 1873 -0.062166 -1.691623 0.000000 + MO| 1874 -0.057338 -1.560249 0.000000 + MO| 1875 -0.057338 -1.560248 0.000000 + MO| 1876 -0.057311 -1.559525 0.000000 + MO| 1877 -0.057037 -1.552065 0.000000 + MO| 1878 -0.056926 -1.549047 0.000000 + MO| 1879 -0.056926 -1.549047 0.000000 + MO| 1880 -0.052072 -1.416940 0.000000 + MO| 1881 -0.052042 -1.416140 0.000000 + MO| 1882 -0.052042 -1.416138 0.000000 + MO| 1883 -0.052040 -1.416075 0.000000 + MO| 1884 -0.052023 -1.415615 0.000000 + MO| 1885 -0.052013 -1.415339 0.000000 + MO| 1886 -0.052013 -1.415337 0.000000 + MO| 1887 -0.052006 -1.415156 0.000000 + MO| 1888 -0.052006 -1.415154 0.000000 + MO| 1889 -0.052006 -1.415148 0.000000 + MO| 1890 -0.052002 -1.415042 0.000000 + MO| 1891 -0.051998 -1.414936 0.000000 + MO| 1892 -0.051998 -1.414935 0.000000 + MO| 1893 -0.051992 -1.414775 0.000000 + MO| 1894 -0.051991 -1.414743 0.000000 + MO| 1895 -0.051991 -1.414742 0.000000 + MO| 1896 -0.051959 -1.413875 0.000000 + MO| 1897 -0.051959 -1.413874 0.000000 + MO| 1898 -0.051935 -1.413225 0.000000 + MO| 1899 -0.051935 -1.413224 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.119581 a.u. -3.253970 eV + MO| Band gap: 0.040424 a.u. 1.100006 eV + + 8 Broy./Diag. 0.40E+00 11.2 0.00368000 -12544.6614950552 -1.18E+00 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 8 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.840722 -77.299970 2.000000 + MO| 2 -2.840638 -77.297703 2.000000 + MO| 3 -2.840638 -77.297703 2.000000 + MO| 4 -2.840550 -77.295302 2.000000 + MO| 5 -2.840521 -77.294500 2.000000 + MO| 6 -2.840521 -77.294500 2.000000 + MO| 7 -2.840018 -77.280830 2.000000 + MO| 8 -2.840018 -77.280830 2.000000 + MO| 9 -2.840018 -77.280819 2.000000 + MO| 10 -2.839931 -77.278442 2.000000 + MO| 11 -2.839930 -77.278434 2.000000 + MO| 12 -2.839930 -77.278434 2.000000 + MO| 13 -2.839856 -77.276401 2.000000 + MO| 14 -2.839839 -77.275940 2.000000 + MO| 15 -2.839839 -77.275940 2.000000 + MO| 16 -2.839816 -77.275321 2.000000 + MO| 17 -2.839816 -77.275310 2.000000 + MO| 18 -2.839816 -77.275310 2.000000 + MO| 19 -2.839804 -77.274989 2.000000 + MO| 20 -2.839787 -77.274529 2.000000 + MO| 21 -2.839779 -77.274329 2.000000 + MO| 22 -2.839779 -77.274329 2.000000 + MO| 23 -2.839772 -77.274118 2.000000 + MO| 24 -2.839770 -77.274082 2.000000 + MO| 25 -2.839770 -77.274082 2.000000 + MO| 26 -2.839761 -77.273836 2.000000 + MO| 27 -2.839761 -77.273836 2.000000 + MO| 28 -2.839744 -77.273370 2.000000 + MO| 29 -2.839736 -77.273150 2.000000 + MO| 30 -2.839736 -77.273150 2.000000 + MO| 31 -2.839718 -77.272646 2.000000 + MO| 32 -2.839715 -77.272572 2.000000 + MO| 33 -2.839715 -77.272567 2.000000 + MO| 34 -2.839715 -77.272567 2.000000 + MO| 35 -2.839711 -77.272462 2.000000 + MO| 36 -2.839711 -77.272462 2.000000 + MO| 37 -2.839702 -77.272219 2.000000 + MO| 38 -2.839702 -77.272210 2.000000 + MO| 39 -2.839692 -77.271951 2.000000 + MO| 40 -2.839692 -77.271951 2.000000 + MO| 41 -2.839685 -77.271751 2.000000 + MO| 42 -2.839681 -77.271651 2.000000 + MO| 43 -2.839681 -77.271651 2.000000 + MO| 44 -2.839667 -77.271265 2.000000 + MO| 45 -2.839667 -77.271265 2.000000 + MO| 46 -2.839649 -77.270788 2.000000 + MO| 47 -2.839649 -77.270773 2.000000 + MO| 48 -2.839649 -77.270773 2.000000 + MO| 49 -2.839643 -77.270607 2.000000 + MO| 50 -2.839641 -77.270559 2.000000 + MO| 51 -2.839641 -77.270558 2.000000 + MO| 52 -2.839641 -77.270558 2.000000 + MO| 53 -2.839634 -77.270381 2.000000 + MO| 54 -2.839634 -77.270381 2.000000 + MO| 55 -2.839632 -77.270318 2.000000 + MO| 56 -2.839632 -77.270318 2.000000 + MO| 57 -2.839629 -77.270243 2.000000 + MO| 58 -2.839627 -77.270176 2.000000 + MO| 59 -2.839619 -77.269953 2.000000 + MO| 60 -2.839619 -77.269953 2.000000 + MO| 61 -2.839610 -77.269730 2.000000 + MO| 62 -2.839606 -77.269604 2.000000 + MO| 63 -2.839600 -77.269452 2.000000 + MO| 64 -2.839600 -77.269452 2.000000 + MO| 65 -2.839600 -77.269441 2.000000 + MO| 66 -2.839591 -77.269190 2.000000 + MO| 67 -2.839591 -77.269190 2.000000 + MO| 68 -2.839583 -77.268983 2.000000 + MO| 69 -2.839583 -77.268983 2.000000 + MO| 70 -2.839574 -77.268743 2.000000 + MO| 71 -2.839574 -77.268742 2.000000 + MO| 72 -2.839574 -77.268741 2.000000 + MO| 73 -2.839573 -77.268719 2.000000 + MO| 74 -2.839571 -77.268652 2.000000 + MO| 75 -2.839571 -77.268652 2.000000 + MO| 76 -2.839570 -77.268632 2.000000 + MO| 77 -2.839570 -77.268632 2.000000 + MO| 78 -2.839568 -77.268570 2.000000 + MO| 79 -2.839567 -77.268543 2.000000 + MO| 80 -2.839567 -77.268543 2.000000 + MO| 81 -2.839566 -77.268531 2.000000 + MO| 82 -2.839557 -77.268269 2.000000 + MO| 83 -2.839554 -77.268189 2.000000 + MO| 84 -2.839554 -77.268189 2.000000 + MO| 85 -2.839550 -77.268085 2.000000 + MO| 86 -2.839550 -77.268085 2.000000 + MO| 87 -2.839548 -77.268037 2.000000 + MO| 88 -2.839546 -77.267963 2.000000 + MO| 89 -2.839544 -77.267934 2.000000 + MO| 90 -2.839544 -77.267924 2.000000 + MO| 91 -2.839544 -77.267924 2.000000 + MO| 92 -2.839536 -77.267717 2.000000 + MO| 93 -2.839530 -77.267544 2.000000 + MO| 94 -2.839530 -77.267544 2.000000 + MO| 95 -2.839528 -77.267484 2.000000 + MO| 96 -2.839526 -77.267433 2.000000 + MO| 97 -2.839526 -77.267433 2.000000 + MO| 98 -2.839525 -77.267415 2.000000 + MO| 99 -2.839525 -77.267415 2.000000 + MO| 100 -2.839524 -77.267369 2.000000 + MO| 101 -2.839523 -77.267364 2.000000 + MO| 102 -2.839521 -77.267282 2.000000 + MO| 103 -2.839521 -77.267282 2.000000 + MO| 104 -2.839519 -77.267241 2.000000 + MO| 105 -2.839519 -77.267241 2.000000 + MO| 106 -2.839517 -77.267177 2.000000 + MO| 107 -2.839516 -77.267171 2.000000 + MO| 108 -2.839516 -77.267171 2.000000 + MO| 109 -2.839515 -77.267138 2.000000 + MO| 110 -2.839507 -77.266913 2.000000 + MO| 111 -2.839507 -77.266913 2.000000 + MO| 112 -2.839503 -77.266805 2.000000 + MO| 113 -2.839503 -77.266805 2.000000 + MO| 114 -2.839502 -77.266777 2.000000 + MO| 115 -2.839499 -77.266705 2.000000 + MO| 116 -2.839499 -77.266705 2.000000 + MO| 117 -2.839499 -77.266700 2.000000 + MO| 118 -2.839495 -77.266588 2.000000 + MO| 119 -2.839495 -77.266588 2.000000 + MO| 120 -2.839492 -77.266511 2.000000 + MO| 121 -2.839489 -77.266432 2.000000 + MO| 122 -2.839486 -77.266347 2.000000 + MO| 123 -2.839486 -77.266347 2.000000 + MO| 124 -2.839484 -77.266285 2.000000 + MO| 125 -2.839483 -77.266257 2.000000 + MO| 126 -2.839478 -77.266126 2.000000 + MO| 127 -2.839478 -77.266126 2.000000 + MO| 128 -2.839477 -77.266108 2.000000 + MO| 129 -2.839477 -77.266108 2.000000 + MO| 130 -2.839469 -77.265872 2.000000 + MO| 131 -2.839465 -77.265770 2.000000 + MO| 132 -2.839465 -77.265770 2.000000 + MO| 133 -2.839451 -77.265385 2.000000 + MO| 134 -2.839451 -77.265381 2.000000 + MO| 135 -2.839451 -77.265381 2.000000 + MO| 136 -2.839391 -77.263759 2.000000 + MO| 137 -2.839391 -77.263759 2.000000 + MO| 138 -2.839391 -77.263750 2.000000 + MO| 139 -2.838590 -77.241955 2.000000 + MO| 140 -2.838590 -77.241955 2.000000 + MO| 141 -2.838589 -77.241926 2.000000 + MO| 142 -2.838514 -77.239897 2.000000 + MO| 143 -2.838511 -77.239821 2.000000 + MO| 144 -2.838511 -77.239821 2.000000 + MO| 145 -1.547997 -42.123143 2.000000 + MO| 146 -1.547997 -42.123143 2.000000 + MO| 147 -1.547021 -42.096576 2.000000 + MO| 148 -1.546702 -42.087912 2.000000 + MO| 149 -1.546694 -42.087680 2.000000 + MO| 150 -1.546694 -42.087679 2.000000 + MO| 151 -1.546503 -42.082474 2.000000 + MO| 152 -1.546493 -42.082225 2.000000 + MO| 153 -1.546493 -42.082225 2.000000 + MO| 154 -1.546464 -42.081412 2.000000 + MO| 155 -1.546457 -42.081237 2.000000 + MO| 156 -1.546457 -42.081237 2.000000 + MO| 157 -1.546429 -42.080476 2.000000 + MO| 158 -1.546429 -42.080476 2.000000 + MO| 159 -1.546386 -42.079295 2.000000 + MO| 160 -1.546353 -42.078413 2.000000 + MO| 161 -1.546342 -42.078095 2.000000 + MO| 162 -1.546342 -42.078095 2.000000 + MO| 163 -1.546308 -42.077185 2.000000 + MO| 164 -1.546265 -42.076016 2.000000 + MO| 165 -1.546265 -42.076016 2.000000 + MO| 166 -1.546155 -42.073013 2.000000 + MO| 167 -1.546143 -42.072696 2.000000 + MO| 168 -1.546143 -42.072696 2.000000 + MO| 169 -1.546126 -42.072240 2.000000 + MO| 170 -1.546126 -42.072240 2.000000 + MO| 171 -1.546031 -42.069640 2.000000 + MO| 172 -1.546015 -42.069199 2.000000 + MO| 173 -1.545979 -42.068241 2.000000 + MO| 174 -1.545979 -42.068241 2.000000 + MO| 175 -1.545873 -42.065332 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2.000000 + MO| 1654 -0.178316 -4.852235 2.000000 + MO| 1655 -0.178260 -4.850704 2.000000 + MO| 1656 -0.178167 -4.848179 2.000000 + MO| 1657 -0.178167 -4.848179 2.000000 + MO| 1658 -0.178165 -4.848104 2.000000 + MO| 1659 -0.178165 -4.848104 2.000000 + MO| 1660 -0.178160 -4.847970 2.000000 + MO| 1661 -0.178132 -4.847214 2.000000 + MO| 1662 -0.178112 -4.846687 2.000000 + MO| 1663 -0.178112 -4.846687 2.000000 + MO| 1664 -0.178070 -4.845522 2.000000 + MO| 1665 -0.178070 -4.845522 2.000000 + MO| 1666 -0.172514 -4.694349 2.000000 + MO| 1667 -0.172514 -4.694349 2.000000 + MO| 1668 -0.171306 -4.661463 2.000000 + MO| 1669 -0.171254 -4.660049 2.000000 + MO| 1670 -0.171247 -4.659875 2.000000 + MO| 1671 -0.171247 -4.659869 2.000000 + MO| 1672 -0.171247 -4.659869 2.000000 + MO| 1673 -0.170066 -4.627723 2.000000 + MO| 1674 -0.170066 -4.627723 2.000000 + MO| 1675 -0.169013 -4.599079 2.000000 + MO| 1676 -0.168900 -4.596011 2.000000 + MO| 1677 -0.168900 -4.596011 2.000000 + MO| 1678 -0.168807 -4.593462 2.000000 + MO| 1679 -0.168807 -4.593462 2.000000 + MO| 1680 -0.168792 -4.593062 2.000000 + MO| 1681 -0.168697 -4.590468 2.000000 + MO| 1682 -0.168691 -4.590302 2.000000 + MO| 1683 -0.168691 -4.590302 2.000000 + MO| 1684 -0.167555 -4.559412 2.000000 + MO| 1685 -0.167555 -4.559412 2.000000 + MO| 1686 -0.167317 -4.552914 2.000000 + MO| 1687 -0.166402 -4.528030 2.000000 + MO| 1688 -0.166368 -4.527096 2.000000 + MO| 1689 -0.166353 -4.526699 2.000000 + MO| 1690 -0.166353 -4.526699 2.000000 + MO| 1691 -0.166339 -4.526313 2.000000 + MO| 1692 -0.166339 -4.526313 2.000000 + MO| 1693 -0.166333 -4.526153 2.000000 + MO| 1694 -0.166323 -4.525869 2.000000 + MO| 1695 -0.166323 -4.525869 2.000000 + MO| 1696 -0.165842 -4.512786 2.000000 + MO| 1697 -0.165842 -4.512786 2.000000 + MO| 1698 -0.165719 -4.509437 2.000000 + MO| 1699 -0.165684 -4.508482 2.000000 + MO| 1700 -0.165684 -4.508482 2.000000 + MO| 1701 -0.165638 -4.507240 2.000000 + MO| 1702 -0.164958 -4.488735 2.000000 + MO| 1703 -0.164958 -4.488734 2.000000 + MO| 1704 -0.163983 -4.462198 2.000000 + MO| 1705 -0.163965 -4.461709 2.000000 + MO| 1706 -0.163965 -4.461709 2.000000 + MO| 1707 -0.163637 -4.452776 2.000000 + MO| 1708 -0.163608 -4.451993 2.000000 + MO| 1709 -0.163608 -4.451992 2.000000 + MO| 1710 -0.163220 -4.441455 2.000000 + MO| 1711 -0.163149 -4.439507 2.000000 + MO| 1712 -0.163145 -4.439412 2.000000 + MO| 1713 -0.163145 -4.439412 2.000000 + MO| 1714 -0.162913 -4.433091 2.000000 + MO| 1715 -0.162913 -4.433091 2.000000 + MO| 1716 -0.162125 -4.411643 2.000000 + MO| 1717 -0.162055 -4.409734 2.000000 + MO| 1718 -0.162055 -4.409734 2.000000 + MO| 1719 -0.161660 -4.398997 2.000000 + MO| 1720 -0.161619 -4.397879 2.000000 + MO| 1721 -0.161619 -4.397879 2.000000 + MO| 1722 -0.160418 -4.365194 2.000000 + MO| 1723 -0.160366 -4.363783 2.000000 + MO| 1724 -0.160354 -4.363466 2.000000 + MO| 1725 -0.160354 -4.363465 2.000000 + MO| 1726 -0.160074 -4.355841 2.000000 + MO| 1727 -0.160074 -4.355841 2.000000 + MO| 1728 -0.158442 -4.311439 2.000000 + MO| 1729 -0.158442 -4.311439 2.000000 + MO| 1730 -0.157594 -4.288353 2.000000 + MO| 1731 -0.157579 -4.287947 2.000000 + MO| 1732 -0.157579 -4.287947 2.000000 + MO| 1733 -0.157501 -4.285813 2.000000 + MO| 1734 -0.155452 -4.230059 2.000000 + MO| 1735 -0.155452 -4.230059 2.000000 + MO| 1736 -0.155397 -4.228555 2.000000 + MO| 1737 -0.155157 -4.222025 2.000000 + MO| 1738 -0.155157 -4.222025 2.000000 + MO| 1739 -0.154959 -4.216649 2.000000 + MO| 1740 -0.152862 -4.159584 2.000000 + MO| 1741 -0.152778 -4.157300 2.000000 + MO| 1742 -0.152778 -4.157300 2.000000 + MO| 1743 -0.152759 -4.156796 2.000000 + MO| 1744 -0.152754 -4.156639 2.000000 + MO| 1745 -0.152754 -4.156639 2.000000 + MO| 1746 -0.152479 -4.149162 2.000000 + MO| 1747 -0.152479 -4.149162 2.000000 + MO| 1748 -0.152305 -4.144423 2.000000 + MO| 1749 -0.152186 -4.141184 2.000000 + MO| 1750 -0.152167 -4.140667 2.000000 + MO| 1751 -0.152157 -4.140406 2.000000 + MO| 1752 -0.152157 -4.140406 2.000000 + MO| 1753 -0.152146 -4.140097 2.000000 + MO| 1754 -0.152146 -4.140097 2.000000 + MO| 1755 -0.152135 -4.139813 2.000000 + MO| 1756 -0.151685 -4.127546 2.000000 + MO| 1757 -0.151685 -4.127546 2.000000 + MO| 1758 -0.149308 -4.062884 2.000000 + MO| 1759 -0.149308 -4.062884 2.000000 + MO| 1760 -0.148528 -4.041657 2.000000 + MO| 1761 -0.148385 -4.037770 2.000000 + MO| 1762 -0.148267 -4.034545 2.000000 + MO| 1763 -0.148243 -4.033885 2.000000 + MO| 1764 -0.148243 -4.033885 2.000000 + MO| 1765 -0.148231 -4.033558 2.000000 + MO| 1766 -0.148231 -4.033558 2.000000 + MO| 1767 -0.148199 -4.032712 2.000000 + MO| 1768 -0.148193 -4.032540 2.000000 + MO| 1769 -0.148189 -4.032422 2.000000 + MO| 1770 -0.148189 -4.032422 2.000000 + MO| 1771 -0.148173 -4.031991 2.000000 + MO| 1772 -0.148169 -4.031894 2.000000 + MO| 1773 -0.148169 -4.031894 2.000000 + MO| 1774 -0.147725 -4.019789 2.000000 + MO| 1775 -0.147725 -4.019789 2.000000 + MO| 1776 -0.145796 -3.967318 2.000000 + MO| 1777 -0.145796 -3.967318 2.000000 + MO| 1778 -0.145688 -3.964378 2.000000 + MO| 1779 -0.145574 -3.961264 2.000000 + MO| 1780 -0.145561 -3.960911 2.000000 + MO| 1781 -0.145561 -3.960911 2.000000 + MO| 1782 -0.145559 -3.960866 2.000000 + MO| 1783 -0.145559 -3.960866 2.000000 + MO| 1784 -0.145559 -3.960851 2.000000 + MO| 1785 -0.145555 -3.960759 2.000000 + MO| 1786 -0.145468 -3.958393 2.000000 + MO| 1787 -0.145468 -3.958393 2.000000 + MO| 1788 -0.145182 -3.950593 2.000000 + MO| 1789 -0.145182 -3.950593 2.000000 + MO| 1790 -0.145079 -3.947804 2.000000 + MO| 1791 -0.145032 -3.946515 2.000000 + MO| 1792 -0.145028 -3.946414 2.000000 + MO| 1793 -0.144975 -3.944959 2.000000 + MO| 1794 -0.144975 -3.944959 2.000000 + MO| 1795 -0.144968 -3.944772 2.000000 + MO| 1796 -0.144968 -3.944772 2.000000 + MO| 1797 -0.144963 -3.944644 2.000000 + MO| 1798 -0.144299 -3.926574 2.000000 + MO| 1799 -0.144299 -3.926574 2.000000 + MO| 1800 -0.142824 -3.886451 2.000000 + MO| 1801 -0.142590 -3.880060 2.000000 + MO| 1802 -0.142590 -3.880060 2.000000 + MO| 1803 -0.141887 -3.860942 2.000000 + MO| 1804 -0.141878 -3.860702 2.000000 + MO| 1805 -0.141878 -3.860702 2.000000 + MO| 1806 -0.141876 -3.860647 2.000000 + MO| 1807 -0.141870 -3.860469 2.000000 + MO| 1808 -0.141870 -3.860469 2.000000 + MO| 1809 -0.141815 -3.858983 2.000000 + MO| 1810 -0.141435 -3.848643 2.000000 + MO| 1811 -0.141435 -3.848642 2.000000 + MO| 1812 -0.138852 -3.778343 2.000000 + MO| 1813 -0.138852 -3.778343 2.000000 + MO| 1814 -0.138780 -3.776404 2.000000 + MO| 1815 -0.138780 -3.776404 2.000000 + MO| 1816 -0.138777 -3.776310 2.000000 + MO| 1817 -0.138745 -3.775430 2.000000 + MO| 1818 -0.138564 -3.770531 2.000000 + MO| 1819 -0.138447 -3.767326 2.000000 + MO| 1820 -0.138447 -3.767326 2.000000 + MO| 1821 -0.138172 -3.759853 2.000000 + MO| 1822 -0.138141 -3.759013 2.000000 + MO| 1823 -0.138122 -3.758501 2.000000 + MO| 1824 -0.138122 -3.758501 2.000000 + MO| 1825 -0.138104 -3.757992 2.000000 + MO| 1826 -0.138104 -3.757992 2.000000 + MO| 1827 -0.138089 -3.757599 2.000000 + MO| 1828 -0.137803 -3.749819 2.000000 + MO| 1829 -0.137803 -3.749819 2.000000 + MO| 1830 -0.137563 -3.743277 2.000000 + MO| 1831 -0.137563 -3.743277 2.000000 + MO| 1832 -0.137533 -3.742475 2.000000 + MO| 1833 -0.137504 -3.741671 2.000000 + MO| 1834 -0.137023 -3.728588 2.000000 + MO| 1835 -0.137023 -3.728588 2.000000 + MO| 1836 -0.135958 -3.699611 2.000000 + MO| 1837 -0.135958 -3.699611 2.000000 + MO| 1838 -0.135947 -3.699302 2.000000 + MO| 1839 -0.135863 -3.697013 2.000000 + MO| 1840 -0.135734 -3.693514 2.000000 + MO| 1841 -0.135734 -3.693514 2.000000 + MO| 1842 -0.133672 -3.637396 2.000000 + MO| 1843 -0.133076 -3.621189 2.000000 + MO| 1844 -0.133076 -3.621189 2.000000 + MO| 1845 -0.132803 -3.613748 2.000000 + MO| 1846 -0.132606 -3.608383 2.000000 + MO| 1847 -0.132606 -3.608383 2.000000 + MO| 1848 -0.132007 -3.592092 2.000000 + MO| 1849 -0.132007 -3.592092 2.000000 + MO| 1850 -0.131995 -3.591770 2.000000 + MO| 1851 -0.131923 -3.589812 2.000000 + MO| 1852 -0.131921 -3.589755 2.000000 + MO| 1853 -0.131921 -3.589755 2.000000 + MO| 1854 -0.130722 -3.557136 2.000000 + MO| 1855 -0.127523 -3.470087 2.000000 + MO| 1856 -0.127186 -3.460917 2.000000 + MO| 1857 -0.127186 -3.460917 2.000000 + MO| 1858 -0.126841 -3.451529 2.000000 + MO| 1859 -0.126840 -3.451496 2.000000 + MO| 1860 -0.126820 -3.450958 2.000000 + MO| 1861 -0.126820 -3.450958 2.000000 + MO| 1862 -0.126818 -3.450891 2.000000 + MO| 1863 -0.126818 -3.450891 2.000000 + MO| 1864 -0.126799 -3.450386 2.000000 + MO| 1865 -0.126514 -3.442629 2.000000 + MO| 1866 -0.126514 -3.442629 2.000000 + MO| 1867 -0.123831 -3.369607 2.000000 + MO| 1868 -0.118748 -3.231285 2.000000 + MO| 1869 -0.118748 -3.231285 2.000000 + MO| 1870 -0.078401 -2.133406 0.000000 + MO| 1871 -0.078401 -2.133406 0.000000 + MO| 1872 -0.061334 -1.668983 0.000000 + MO| 1873 -0.061334 -1.668983 0.000000 + MO| 1874 -0.056532 -1.538322 0.000000 + MO| 1875 -0.056532 -1.538322 0.000000 + MO| 1876 -0.056506 -1.537607 0.000000 + MO| 1877 -0.056234 -1.530192 0.000000 + MO| 1878 -0.056122 -1.527160 0.000000 + MO| 1879 -0.056122 -1.527160 0.000000 + MO| 1880 -0.051264 -1.394966 0.000000 + MO| 1881 -0.051236 -1.394194 0.000000 + MO| 1882 -0.051236 -1.394192 0.000000 + MO| 1883 -0.051235 -1.394170 0.000000 + MO| 1884 -0.051220 -1.393766 0.000000 + MO| 1885 -0.051212 -1.393555 0.000000 + MO| 1886 -0.051212 -1.393554 0.000000 + MO| 1887 -0.051208 -1.393431 0.000000 + MO| 1888 -0.051206 -1.393394 0.000000 + MO| 1889 -0.051206 -1.393393 0.000000 + MO| 1890 -0.051203 -1.393315 0.000000 + MO| 1891 -0.051196 -1.393114 0.000000 + MO| 1892 -0.051196 -1.393113 0.000000 + MO| 1893 -0.051188 -1.392886 0.000000 + MO| 1894 -0.051188 -1.392884 0.000000 + MO| 1895 -0.051187 -1.392880 0.000000 + MO| 1896 -0.051148 -1.391809 0.000000 + MO| 1897 -0.051148 -1.391809 0.000000 + MO| 1898 -0.051124 -1.391149 0.000000 + MO| 1899 -0.051124 -1.391149 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.118748 a.u. -3.231285 eV + MO| Band gap: 0.040346 a.u. 1.097879 eV + + 9 Broy./Diag. 0.40E+00 11.2 0.00136460 -12545.4719273851 -8.10E-01 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 9 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.839520 -77.267260 2.000000 + MO| 2 -2.839431 -77.264860 2.000000 + MO| 3 -2.839431 -77.264860 2.000000 + MO| 4 -2.839346 -77.262525 2.000000 + MO| 5 -2.839321 -77.261855 2.000000 + MO| 6 -2.839321 -77.261855 2.000000 + MO| 7 -2.838804 -77.247793 2.000000 + MO| 8 -2.838804 -77.247793 2.000000 + MO| 9 -2.838804 -77.247781 2.000000 + MO| 10 -2.838716 -77.245391 2.000000 + MO| 11 -2.838716 -77.245382 2.000000 + MO| 12 -2.838716 -77.245382 2.000000 + MO| 13 -2.838655 -77.243726 2.000000 + MO| 14 -2.838637 -77.243235 2.000000 + MO| 15 -2.838637 -77.243235 2.000000 + MO| 16 -2.838616 -77.242658 2.000000 + MO| 17 -2.838614 -77.242616 2.000000 + MO| 18 -2.838614 -77.242616 2.000000 + MO| 19 -2.838601 -77.242271 2.000000 + MO| 20 -2.838584 -77.241810 2.000000 + MO| 21 -2.838578 -77.241644 2.000000 + MO| 22 -2.838578 -77.241644 2.000000 + MO| 23 -2.838571 -77.241456 2.000000 + MO| 24 -2.838569 -77.241381 2.000000 + MO| 25 -2.838569 -77.241381 2.000000 + MO| 26 -2.838559 -77.241127 2.000000 + MO| 27 -2.838559 -77.241127 2.000000 + MO| 28 -2.838541 -77.240638 2.000000 + MO| 29 -2.838533 -77.240415 2.000000 + MO| 30 -2.838533 -77.240415 2.000000 + MO| 31 -2.838515 -77.239934 2.000000 + MO| 32 -2.838514 -77.239885 2.000000 + MO| 33 -2.838513 -77.239875 2.000000 + MO| 34 -2.838513 -77.239875 2.000000 + MO| 35 -2.838510 -77.239782 2.000000 + MO| 36 -2.838510 -77.239782 2.000000 + MO| 37 -2.838501 -77.239536 2.000000 + MO| 38 -2.838498 -77.239463 2.000000 + MO| 39 -2.838490 -77.239228 2.000000 + MO| 40 -2.838490 -77.239228 2.000000 + MO| 41 -2.838483 -77.239040 2.000000 + MO| 42 -2.838478 -77.238907 2.000000 + MO| 43 -2.838478 -77.238907 2.000000 + MO| 44 -2.838464 -77.238547 2.000000 + MO| 45 -2.838464 -77.238547 2.000000 + MO| 46 -2.838446 -77.238057 2.000000 + MO| 47 -2.838446 -77.238057 2.000000 + MO| 48 -2.838446 -77.238046 2.000000 + MO| 49 -2.838441 -77.237906 2.000000 + MO| 50 -2.838440 -77.237887 2.000000 + MO| 51 -2.838440 -77.237868 2.000000 + MO| 52 -2.838440 -77.237868 2.000000 + MO| 53 -2.838433 -77.237689 2.000000 + MO| 54 -2.838433 -77.237689 2.000000 + MO| 55 -2.838429 -77.237586 2.000000 + MO| 56 -2.838429 -77.237586 2.000000 + MO| 57 -2.838426 -77.237495 2.000000 + MO| 58 -2.838424 -77.237451 2.000000 + MO| 59 -2.838417 -77.237245 2.000000 + MO| 60 -2.838417 -77.237245 2.000000 + MO| 61 -2.838409 -77.237024 2.000000 + MO| 62 -2.838403 -77.236867 2.000000 + MO| 63 -2.838398 -77.236727 2.000000 + MO| 64 -2.838397 -77.236716 2.000000 + MO| 65 -2.838397 -77.236716 2.000000 + MO| 66 -2.838388 -77.236466 2.000000 + MO| 67 -2.838388 -77.236466 2.000000 + MO| 68 -2.838380 -77.236256 2.000000 + MO| 69 -2.838380 -77.236256 2.000000 + MO| 70 -2.838373 -77.236060 2.000000 + MO| 71 -2.838373 -77.236046 2.000000 + MO| 72 -2.838373 -77.236045 2.000000 + MO| 73 -2.838373 -77.236045 2.000000 + MO| 74 -2.838370 -77.235975 2.000000 + MO| 75 -2.838370 -77.235975 2.000000 + MO| 76 -2.838368 -77.235915 2.000000 + MO| 77 -2.838368 -77.235915 2.000000 + MO| 78 -2.838366 -77.235856 2.000000 + MO| 79 -2.838365 -77.235837 2.000000 + MO| 80 -2.838365 -77.235832 2.000000 + MO| 81 -2.838365 -77.235832 2.000000 + MO| 82 -2.838354 -77.235548 2.000000 + MO| 83 -2.838352 -77.235486 2.000000 + MO| 84 -2.838352 -77.235486 2.000000 + MO| 85 -2.838348 -77.235387 2.000000 + MO| 86 -2.838348 -77.235387 2.000000 + MO| 87 -2.838345 -77.235309 2.000000 + MO| 88 -2.838344 -77.235258 2.000000 + MO| 89 -2.838343 -77.235243 2.000000 + MO| 90 -2.838343 -77.235243 2.000000 + MO| 91 -2.838343 -77.235230 2.000000 + MO| 92 -2.838334 -77.234986 2.000000 + MO| 93 -2.838327 -77.234811 2.000000 + MO| 94 -2.838327 -77.234811 2.000000 + MO| 95 -2.838326 -77.234768 2.000000 + MO| 96 -2.838326 -77.234768 2.000000 + MO| 97 -2.838326 -77.234765 2.000000 + MO| 98 -2.838324 -77.234726 2.000000 + MO| 99 -2.838324 -77.234726 2.000000 + MO| 100 -2.838323 -77.234706 2.000000 + MO| 101 -2.838323 -77.234705 2.000000 + MO| 102 -2.838319 -77.234594 2.000000 + MO| 103 -2.838319 -77.234594 2.000000 + MO| 104 -2.838319 -77.234585 2.000000 + MO| 105 -2.838319 -77.234585 2.000000 + MO| 106 -2.838316 -77.234501 2.000000 + MO| 107 -2.838314 -77.234452 2.000000 + MO| 108 -2.838313 -77.234437 2.000000 + MO| 109 -2.838313 -77.234437 2.000000 + MO| 110 -2.838305 -77.234198 2.000000 + MO| 111 -2.838305 -77.234198 2.000000 + MO| 112 -2.838301 -77.234093 2.000000 + MO| 113 -2.838301 -77.234093 2.000000 + MO| 114 -2.838301 -77.234090 2.000000 + MO| 115 -2.838299 -77.234042 2.000000 + MO| 116 -2.838299 -77.234042 2.000000 + MO| 117 -2.838296 -77.233965 2.000000 + MO| 118 -2.838291 -77.233838 2.000000 + MO| 119 -2.838291 -77.233838 2.000000 + MO| 120 -2.838291 -77.233828 2.000000 + MO| 121 -2.838285 -77.233655 2.000000 + MO| 122 -2.838282 -77.233585 2.000000 + MO| 123 -2.838282 -77.233585 2.000000 + MO| 124 -2.838282 -77.233569 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2.000000 + MO| 1603 -0.184576 -5.022569 2.000000 + MO| 1604 -0.184308 -5.015270 2.000000 + MO| 1605 -0.184308 -5.015270 2.000000 + MO| 1606 -0.183597 -4.995923 2.000000 + MO| 1607 -0.183597 -4.995922 2.000000 + MO| 1608 -0.183030 -4.980511 2.000000 + MO| 1609 -0.183014 -4.980065 2.000000 + MO| 1610 -0.182969 -4.978844 2.000000 + MO| 1611 -0.182969 -4.978844 2.000000 + MO| 1612 -0.182961 -4.978631 2.000000 + MO| 1613 -0.182956 -4.978491 2.000000 + MO| 1614 -0.182956 -4.978491 2.000000 + MO| 1615 -0.182948 -4.978268 2.000000 + MO| 1616 -0.182885 -4.976555 2.000000 + MO| 1617 -0.182772 -4.973487 2.000000 + MO| 1618 -0.182772 -4.973487 2.000000 + MO| 1619 -0.182584 -4.968365 2.000000 + MO| 1620 -0.182584 -4.968364 2.000000 + MO| 1621 -0.182333 -4.961528 2.000000 + MO| 1622 -0.182330 -4.961461 2.000000 + MO| 1623 -0.182330 -4.961440 2.000000 + MO| 1624 -0.182330 -4.961440 2.000000 + MO| 1625 -0.182322 -4.961224 2.000000 + MO| 1626 -0.182322 -4.961224 2.000000 + MO| 1627 -0.182221 -4.958477 2.000000 + MO| 1628 -0.181899 -4.949716 2.000000 + MO| 1629 -0.181770 -4.946202 2.000000 + MO| 1630 -0.181770 -4.946202 2.000000 + MO| 1631 -0.180252 -4.904898 2.000000 + MO| 1632 -0.180252 -4.904898 2.000000 + MO| 1633 -0.180214 -4.903872 2.000000 + MO| 1634 -0.180083 -4.900312 2.000000 + MO| 1635 -0.180083 -4.900312 2.000000 + MO| 1636 -0.179584 -4.886730 2.000000 + MO| 1637 -0.179318 -4.879486 2.000000 + MO| 1638 -0.179318 -4.879486 2.000000 + MO| 1639 -0.178894 -4.867956 2.000000 + MO| 1640 -0.178883 -4.867650 2.000000 + MO| 1641 -0.178883 -4.867649 2.000000 + MO| 1642 -0.178881 -4.867591 2.000000 + MO| 1643 -0.178873 -4.867380 2.000000 + MO| 1644 -0.178873 -4.867379 2.000000 + MO| 1645 -0.178872 -4.867349 2.000000 + MO| 1646 -0.178851 -4.866782 2.000000 + MO| 1647 -0.178851 -4.866782 2.000000 + MO| 1648 -0.177805 -4.838329 2.000000 + MO| 1649 -0.177805 -4.838329 2.000000 + MO| 1650 -0.177734 -4.836397 2.000000 + MO| 1651 -0.177174 -4.821163 2.000000 + MO| 1652 -0.177141 -4.820260 2.000000 + MO| 1653 -0.177141 -4.820260 2.000000 + MO| 1654 -0.177119 -4.819650 2.000000 + MO| 1655 -0.177095 -4.819012 2.000000 + MO| 1656 -0.177020 -4.816969 2.000000 + MO| 1657 -0.177020 -4.816969 2.000000 + MO| 1658 -0.177015 -4.816826 2.000000 + MO| 1659 -0.177015 -4.816826 2.000000 + MO| 1660 -0.177015 -4.816815 2.000000 + MO| 1661 -0.176986 -4.816042 2.000000 + MO| 1662 -0.176969 -4.815577 2.000000 + MO| 1663 -0.176969 -4.815577 2.000000 + MO| 1664 -0.176895 -4.813550 2.000000 + MO| 1665 -0.176895 -4.813550 2.000000 + MO| 1666 -0.171303 -4.661383 2.000000 + MO| 1667 -0.171303 -4.661383 2.000000 + MO| 1668 -0.170097 -4.628569 2.000000 + MO| 1669 -0.170072 -4.627885 2.000000 + MO| 1670 -0.170013 -4.626293 2.000000 + MO| 1671 -0.170013 -4.626293 2.000000 + MO| 1672 -0.170013 -4.626281 2.000000 + MO| 1673 -0.168878 -4.595408 2.000000 + MO| 1674 -0.168878 -4.595408 2.000000 + MO| 1675 -0.167865 -4.567828 2.000000 + MO| 1676 -0.167752 -4.564751 2.000000 + MO| 1677 -0.167752 -4.564751 2.000000 + MO| 1678 -0.167656 -4.562159 2.000000 + MO| 1679 -0.167656 -4.562159 2.000000 + MO| 1680 -0.167642 -4.561771 2.000000 + MO| 1681 -0.167545 -4.559127 2.000000 + MO| 1682 -0.167539 -4.558968 2.000000 + MO| 1683 -0.167539 -4.558968 2.000000 + MO| 1684 -0.166388 -4.527639 2.000000 + MO| 1685 -0.166388 -4.527639 2.000000 + MO| 1686 -0.166163 -4.521524 2.000000 + MO| 1687 -0.165250 -4.496668 2.000000 + MO| 1688 -0.165215 -4.495718 2.000000 + MO| 1689 -0.165200 -4.495323 2.000000 + MO| 1690 -0.165200 -4.495323 2.000000 + MO| 1691 -0.165186 -4.494940 2.000000 + MO| 1692 -0.165186 -4.494940 2.000000 + MO| 1693 -0.165180 -4.494788 2.000000 + MO| 1694 -0.165170 -4.494504 2.000000 + MO| 1695 -0.165170 -4.494504 2.000000 + MO| 1696 -0.164641 -4.480121 2.000000 + MO| 1697 -0.164641 -4.480121 2.000000 + MO| 1698 -0.164489 -4.475961 2.000000 + MO| 1699 -0.164454 -4.475013 2.000000 + MO| 1700 -0.164454 -4.475013 2.000000 + MO| 1701 -0.164408 -4.473760 2.000000 + MO| 1702 -0.163726 -4.455224 2.000000 + MO| 1703 -0.163726 -4.455223 2.000000 + MO| 1704 -0.162792 -4.429788 2.000000 + MO| 1705 -0.162770 -4.429202 2.000000 + MO| 1706 -0.162770 -4.429202 2.000000 + MO| 1707 -0.162445 -4.420346 2.000000 + MO| 1708 -0.162415 -4.419544 2.000000 + MO| 1709 -0.162415 -4.419544 2.000000 + MO| 1710 -0.162023 -4.408869 2.000000 + MO| 1711 -0.161952 -4.406928 2.000000 + MO| 1712 -0.161948 -4.406826 2.000000 + MO| 1713 -0.161948 -4.406826 2.000000 + MO| 1714 -0.161716 -4.400521 2.000000 + MO| 1715 -0.161716 -4.400521 2.000000 + MO| 1716 -0.160956 -4.379829 2.000000 + MO| 1717 -0.160883 -4.377861 2.000000 + MO| 1718 -0.160883 -4.377861 2.000000 + MO| 1719 -0.160493 -4.367242 2.000000 + MO| 1720 -0.160452 -4.366111 2.000000 + MO| 1721 -0.160452 -4.366111 2.000000 + MO| 1722 -0.159230 -4.332873 2.000000 + MO| 1723 -0.159178 -4.331451 2.000000 + MO| 1724 -0.159166 -4.331124 2.000000 + MO| 1725 -0.159166 -4.331124 2.000000 + MO| 1726 -0.158885 -4.323487 2.000000 + MO| 1727 -0.158885 -4.323486 2.000000 + MO| 1728 -0.157214 -4.278018 2.000000 + MO| 1729 -0.157214 -4.278018 2.000000 + MO| 1730 -0.156358 -4.254719 2.000000 + MO| 1731 -0.156343 -4.254314 2.000000 + MO| 1732 -0.156343 -4.254314 2.000000 + MO| 1733 -0.156265 -4.252181 2.000000 + MO| 1734 -0.154217 -4.196447 2.000000 + MO| 1735 -0.154217 -4.196447 2.000000 + MO| 1736 -0.154214 -4.196363 2.000000 + MO| 1737 -0.153972 -4.189796 2.000000 + MO| 1738 -0.153972 -4.189796 2.000000 + MO| 1739 -0.153721 -4.182963 2.000000 + MO| 1740 -0.151664 -4.126976 2.000000 + MO| 1741 -0.151579 -4.124676 2.000000 + MO| 1742 -0.151579 -4.124676 2.000000 + MO| 1743 -0.151562 -4.124202 2.000000 + MO| 1744 -0.151555 -4.124023 2.000000 + MO| 1745 -0.151555 -4.124023 2.000000 + MO| 1746 -0.151279 -4.116519 2.000000 + MO| 1747 -0.151279 -4.116519 2.000000 + MO| 1748 -0.151105 -4.111780 2.000000 + MO| 1749 -0.150986 -4.108529 2.000000 + MO| 1750 -0.150967 -4.108014 2.000000 + MO| 1751 -0.150957 -4.107755 2.000000 + MO| 1752 -0.150957 -4.107755 2.000000 + MO| 1753 -0.150946 -4.107440 2.000000 + MO| 1754 -0.150946 -4.107440 2.000000 + MO| 1755 -0.150935 -4.107163 2.000000 + MO| 1756 -0.150485 -4.094912 2.000000 + MO| 1757 -0.150485 -4.094911 2.000000 + MO| 1758 -0.148106 -4.030182 2.000000 + MO| 1759 -0.148106 -4.030182 2.000000 + MO| 1760 -0.147327 -4.008977 2.000000 + MO| 1761 -0.147184 -4.005083 2.000000 + MO| 1762 -0.147064 -4.001821 2.000000 + MO| 1763 -0.147040 -4.001154 2.000000 + MO| 1764 -0.147040 -4.001154 2.000000 + MO| 1765 -0.147028 -4.000829 2.000000 + MO| 1766 -0.147028 -4.000829 2.000000 + MO| 1767 -0.146998 -4.000022 2.000000 + MO| 1768 -0.146993 -3.999896 2.000000 + MO| 1769 -0.146989 -3.999770 2.000000 + MO| 1770 -0.146989 -3.999770 2.000000 + MO| 1771 -0.146973 -3.999349 2.000000 + MO| 1772 -0.146971 -3.999278 2.000000 + MO| 1773 -0.146971 -3.999278 2.000000 + MO| 1774 -0.146525 -3.987152 2.000000 + MO| 1775 -0.146525 -3.987152 2.000000 + MO| 1776 -0.144600 -3.934772 2.000000 + MO| 1777 -0.144600 -3.934772 2.000000 + MO| 1778 -0.144495 -3.931898 2.000000 + MO| 1779 -0.144381 -3.928795 2.000000 + MO| 1780 -0.144370 -3.928498 2.000000 + MO| 1781 -0.144370 -3.928498 2.000000 + MO| 1782 -0.144369 -3.928469 2.000000 + MO| 1783 -0.144369 -3.928469 2.000000 + MO| 1784 -0.144368 -3.928457 2.000000 + MO| 1785 -0.144364 -3.928350 2.000000 + MO| 1786 -0.144273 -3.925879 2.000000 + MO| 1787 -0.144273 -3.925879 2.000000 + MO| 1788 -0.143985 -3.918021 2.000000 + MO| 1789 -0.143985 -3.918021 2.000000 + MO| 1790 -0.143880 -3.915161 2.000000 + MO| 1791 -0.143834 -3.913911 2.000000 + MO| 1792 -0.143827 -3.913735 2.000000 + MO| 1793 -0.143776 -3.912341 2.000000 + MO| 1794 -0.143776 -3.912341 2.000000 + MO| 1795 -0.143769 -3.912155 2.000000 + MO| 1796 -0.143769 -3.912154 2.000000 + MO| 1797 -0.143764 -3.912027 2.000000 + MO| 1798 -0.143101 -3.893966 2.000000 + MO| 1799 -0.143101 -3.893966 2.000000 + MO| 1800 -0.141630 -3.853941 2.000000 + MO| 1801 -0.141391 -3.847457 2.000000 + MO| 1802 -0.141391 -3.847457 2.000000 + MO| 1803 -0.140690 -3.828374 2.000000 + MO| 1804 -0.140681 -3.828132 2.000000 + MO| 1805 -0.140681 -3.828132 2.000000 + MO| 1806 -0.140679 -3.828081 2.000000 + MO| 1807 -0.140673 -3.827902 2.000000 + MO| 1808 -0.140673 -3.827902 2.000000 + MO| 1809 -0.140617 -3.826371 2.000000 + MO| 1810 -0.140238 -3.816058 2.000000 + MO| 1811 -0.140238 -3.816058 2.000000 + MO| 1812 -0.137664 -3.746031 2.000000 + MO| 1813 -0.137664 -3.746031 2.000000 + MO| 1814 -0.137601 -3.744321 2.000000 + MO| 1815 -0.137601 -3.744321 2.000000 + MO| 1816 -0.137598 -3.744228 2.000000 + MO| 1817 -0.137565 -3.743327 2.000000 + MO| 1818 -0.137372 -3.738093 2.000000 + MO| 1819 -0.137258 -3.734989 2.000000 + MO| 1820 -0.137258 -3.734989 2.000000 + MO| 1821 -0.136976 -3.727320 2.000000 + MO| 1822 -0.136945 -3.726467 2.000000 + MO| 1823 -0.136927 -3.725968 2.000000 + MO| 1824 -0.136927 -3.725968 2.000000 + MO| 1825 -0.136908 -3.725453 2.000000 + MO| 1826 -0.136908 -3.725453 2.000000 + MO| 1827 -0.136893 -3.725048 2.000000 + MO| 1828 -0.136609 -3.717319 2.000000 + MO| 1829 -0.136609 -3.717319 2.000000 + MO| 1830 -0.136366 -3.710718 2.000000 + MO| 1831 -0.136366 -3.710718 2.000000 + MO| 1832 -0.136336 -3.709895 2.000000 + MO| 1833 -0.136306 -3.709083 2.000000 + MO| 1834 -0.135827 -3.696043 2.000000 + MO| 1835 -0.135827 -3.696043 2.000000 + MO| 1836 -0.134788 -3.667765 2.000000 + MO| 1837 -0.134788 -3.667765 2.000000 + MO| 1838 -0.134777 -3.667465 2.000000 + MO| 1839 -0.134693 -3.665186 2.000000 + MO| 1840 -0.134562 -3.661620 2.000000 + MO| 1841 -0.134562 -3.661620 2.000000 + MO| 1842 -0.132486 -3.605124 2.000000 + MO| 1843 -0.131884 -3.588759 2.000000 + MO| 1844 -0.131884 -3.588759 2.000000 + MO| 1845 -0.131610 -3.581292 2.000000 + MO| 1846 -0.131414 -3.575964 2.000000 + MO| 1847 -0.131414 -3.575964 2.000000 + MO| 1848 -0.130857 -3.560794 2.000000 + MO| 1849 -0.130857 -3.560794 2.000000 + MO| 1850 -0.130846 -3.560496 2.000000 + MO| 1851 -0.130768 -3.558382 2.000000 + MO| 1852 -0.130768 -3.558382 2.000000 + MO| 1853 -0.130766 -3.558319 2.000000 + MO| 1854 -0.129581 -3.526086 2.000000 + MO| 1855 -0.126331 -3.437628 2.000000 + MO| 1856 -0.125990 -3.428352 2.000000 + MO| 1857 -0.125990 -3.428352 2.000000 + MO| 1858 -0.125647 -3.419038 2.000000 + MO| 1859 -0.125646 -3.418989 2.000000 + MO| 1860 -0.125627 -3.418488 2.000000 + MO| 1861 -0.125627 -3.418488 2.000000 + MO| 1862 -0.125625 -3.418423 2.000000 + MO| 1863 -0.125625 -3.418423 2.000000 + MO| 1864 -0.125605 -3.417873 2.000000 + MO| 1865 -0.125318 -3.410066 2.000000 + MO| 1866 -0.125318 -3.410066 2.000000 + MO| 1867 -0.122637 -3.337119 2.000000 + MO| 1868 -0.117553 -3.198771 2.000000 + MO| 1869 -0.117553 -3.198771 2.000000 + MO| 1870 -0.077199 -2.100688 0.000000 + MO| 1871 -0.077199 -2.100688 0.000000 + MO| 1872 -0.060132 -1.636280 0.000000 + MO| 1873 -0.060132 -1.636280 0.000000 + MO| 1874 -0.055389 -1.507198 0.000000 + MO| 1875 -0.055388 -1.507198 0.000000 + MO| 1876 -0.055362 -1.506482 0.000000 + MO| 1877 -0.055090 -1.499066 0.000000 + MO| 1878 -0.054978 -1.496033 0.000000 + MO| 1879 -0.054978 -1.496033 0.000000 + MO| 1880 -0.050117 -1.363760 0.000000 + MO| 1881 -0.050089 -1.363002 0.000000 + MO| 1882 -0.050089 -1.363000 0.000000 + MO| 1883 -0.050089 -1.362999 0.000000 + MO| 1884 -0.050074 -1.362590 0.000000 + MO| 1885 -0.050070 -1.362463 0.000000 + MO| 1886 -0.050070 -1.362462 0.000000 + MO| 1887 -0.050067 -1.362397 0.000000 + MO| 1888 -0.050065 -1.362346 0.000000 + MO| 1889 -0.050065 -1.362345 0.000000 + MO| 1890 -0.050062 -1.362269 0.000000 + MO| 1891 -0.050052 -1.361994 0.000000 + MO| 1892 -0.050052 -1.361993 0.000000 + MO| 1893 -0.050042 -1.361725 0.000000 + MO| 1894 -0.050042 -1.361724 0.000000 + MO| 1895 -0.050042 -1.361716 0.000000 + MO| 1896 -0.049999 -1.360551 0.000000 + MO| 1897 -0.049999 -1.360550 0.000000 + MO| 1898 -0.049970 -1.359760 0.000000 + MO| 1899 -0.049970 -1.359759 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.117553 a.u. -3.198771 eV + MO| Band gap: 0.040354 a.u. 1.098084 eV + + 10 Broy./Diag. 0.40E+00 11.3 0.00200033 -12545.5903522384 -1.18E-01 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 10 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.839115 -77.256261 2.000000 + MO| 2 -2.839085 -77.255423 2.000000 + MO| 3 -2.839085 -77.255423 2.000000 + MO| 4 -2.838894 -77.250232 2.000000 + MO| 5 -2.838812 -77.248002 2.000000 + MO| 6 -2.838812 -77.248002 2.000000 + MO| 7 -2.838421 -77.237358 2.000000 + MO| 8 -2.838421 -77.237358 2.000000 + MO| 9 -2.838420 -77.237347 2.000000 + MO| 10 -2.838332 -77.234948 2.000000 + MO| 11 -2.838332 -77.234941 2.000000 + MO| 12 -2.838332 -77.234941 2.000000 + MO| 13 -2.838266 -77.233155 2.000000 + MO| 14 -2.838249 -77.232689 2.000000 + MO| 15 -2.838249 -77.232689 2.000000 + MO| 16 -2.838227 -77.232074 2.000000 + MO| 17 -2.838226 -77.232059 2.000000 + MO| 18 -2.838226 -77.232059 2.000000 + MO| 19 -2.838215 -77.231748 2.000000 + MO| 20 -2.838197 -77.231281 2.000000 + MO| 21 -2.838190 -77.231084 2.000000 + MO| 22 -2.838190 -77.231084 2.000000 + MO| 23 -2.838182 -77.230873 2.000000 + MO| 24 -2.838181 -77.230833 2.000000 + MO| 25 -2.838181 -77.230833 2.000000 + MO| 26 -2.838172 -77.230596 2.000000 + MO| 27 -2.838172 -77.230596 2.000000 + MO| 28 -2.838156 -77.230140 2.000000 + MO| 29 -2.838148 -77.229921 2.000000 + MO| 30 -2.838148 -77.229921 2.000000 + MO| 31 -2.838129 -77.229414 2.000000 + MO| 32 -2.838125 -77.229321 2.000000 + MO| 33 -2.838125 -77.229321 2.000000 + MO| 34 -2.838125 -77.229315 2.000000 + MO| 35 -2.838122 -77.229222 2.000000 + MO| 36 -2.838122 -77.229222 2.000000 + MO| 37 -2.838114 -77.229000 2.000000 + MO| 38 -2.838113 -77.228986 2.000000 + MO| 39 -2.838104 -77.228724 2.000000 + MO| 40 -2.838104 -77.228724 2.000000 + MO| 41 -2.838096 -77.228510 2.000000 + MO| 42 -2.838093 -77.228439 2.000000 + MO| 43 -2.838093 -77.228439 2.000000 + MO| 44 -2.838078 -77.228034 2.000000 + MO| 45 -2.838078 -77.228034 2.000000 + MO| 46 -2.838062 -77.227596 2.000000 + MO| 47 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-0.189887 -5.167099 2.000000 + MO| 1552 -0.189523 -5.157194 2.000000 + MO| 1553 -0.189523 -5.157194 2.000000 + MO| 1554 -0.189399 -5.153801 2.000000 + MO| 1555 -0.188981 -5.142432 2.000000 + MO| 1556 -0.188950 -5.141579 2.000000 + MO| 1557 -0.188950 -5.141579 2.000000 + MO| 1558 -0.188791 -5.137271 2.000000 + MO| 1559 -0.188791 -5.137271 2.000000 + MO| 1560 -0.188730 -5.135611 2.000000 + MO| 1561 -0.188447 -5.127902 2.000000 + MO| 1562 -0.188385 -5.126212 2.000000 + MO| 1563 -0.188381 -5.126117 2.000000 + MO| 1564 -0.188381 -5.126117 2.000000 + MO| 1565 -0.188367 -5.125737 2.000000 + MO| 1566 -0.188355 -5.125410 2.000000 + MO| 1567 -0.188355 -5.125410 2.000000 + MO| 1568 -0.188342 -5.125046 2.000000 + MO| 1569 -0.188342 -5.125046 2.000000 + MO| 1570 -0.187748 -5.108887 2.000000 + MO| 1571 -0.187748 -5.108887 2.000000 + MO| 1572 -0.185538 -5.048733 2.000000 + MO| 1573 -0.185501 -5.047740 2.000000 + MO| 1574 -0.185470 -5.046905 2.000000 + MO| 1575 -0.185470 -5.046905 2.000000 + MO| 1576 -0.185376 -5.044325 2.000000 + MO| 1577 -0.185348 -5.043584 2.000000 + MO| 1578 -0.185348 -5.043584 2.000000 + MO| 1579 -0.185326 -5.042980 2.000000 + MO| 1580 -0.185319 -5.042785 2.000000 + MO| 1581 -0.185319 -5.042785 2.000000 + MO| 1582 -0.185318 -5.042761 2.000000 + MO| 1583 -0.185318 -5.042761 2.000000 + MO| 1584 -0.185305 -5.042415 2.000000 + MO| 1585 -0.185295 -5.042128 2.000000 + MO| 1586 -0.185227 -5.040284 2.000000 + MO| 1587 -0.185227 -5.040284 2.000000 + MO| 1588 -0.184876 -5.030725 2.000000 + MO| 1589 -0.184876 -5.030725 2.000000 + MO| 1590 -0.184443 -5.018952 2.000000 + MO| 1591 -0.184386 -5.017387 2.000000 + MO| 1592 -0.184386 -5.017387 2.000000 + MO| 1593 -0.184358 -5.016643 2.000000 + MO| 1594 -0.184330 -5.015867 2.000000 + MO| 1595 -0.184291 -5.014805 2.000000 + MO| 1596 -0.184266 -5.014143 2.000000 + MO| 1597 -0.184266 -5.014143 2.000000 + MO| 1598 -0.184259 -5.013955 2.000000 + MO| 1599 -0.184259 -5.013955 2.000000 + MO| 1600 -0.184245 -5.013564 2.000000 + MO| 1601 -0.184210 -5.012618 2.000000 + MO| 1602 -0.184178 -5.011728 2.000000 + MO| 1603 -0.184178 -5.011728 2.000000 + MO| 1604 -0.183909 -5.004413 2.000000 + MO| 1605 -0.183909 -5.004413 2.000000 + MO| 1606 -0.183198 -4.985079 2.000000 + MO| 1607 -0.183198 -4.985079 2.000000 + MO| 1608 -0.182631 -4.969643 2.000000 + MO| 1609 -0.182615 -4.969215 2.000000 + MO| 1610 -0.182571 -4.968001 2.000000 + MO| 1611 -0.182571 -4.968001 2.000000 + MO| 1612 -0.182566 -4.967879 2.000000 + MO| 1613 -0.182558 -4.967660 2.000000 + MO| 1614 -0.182558 -4.967660 2.000000 + MO| 1615 -0.182550 -4.967445 2.000000 + MO| 1616 -0.182495 -4.965938 2.000000 + MO| 1617 -0.182375 -4.962671 2.000000 + MO| 1618 -0.182375 -4.962671 2.000000 + MO| 1619 -0.182188 -4.957579 2.000000 + MO| 1620 -0.182188 -4.957578 2.000000 + MO| 1621 -0.181935 -4.950707 2.000000 + MO| 1622 -0.181933 -4.950642 2.000000 + MO| 1623 -0.181932 -4.950624 2.000000 + MO| 1624 -0.181932 -4.950624 2.000000 + MO| 1625 -0.181924 -4.950408 2.000000 + MO| 1626 -0.181924 -4.950408 2.000000 + MO| 1627 -0.181826 -4.947726 2.000000 + MO| 1628 -0.181514 -4.939234 2.000000 + MO| 1629 -0.181372 -4.935385 2.000000 + MO| 1630 -0.181372 -4.935384 2.000000 + MO| 1631 -0.179879 -4.894755 2.000000 + MO| 1632 -0.179879 -4.894755 2.000000 + MO| 1633 -0.179846 -4.893851 2.000000 + MO| 1634 -0.179715 -4.890287 2.000000 + MO| 1635 -0.179715 -4.890287 2.000000 + MO| 1636 -0.179212 -4.876612 2.000000 + MO| 1637 -0.178940 -4.869193 2.000000 + MO| 1638 -0.178940 -4.869193 2.000000 + MO| 1639 -0.178517 -4.857697 2.000000 + MO| 1640 -0.178506 -4.857395 2.000000 + MO| 1641 -0.178506 -4.857395 2.000000 + MO| 1642 -0.178504 -4.857336 2.000000 + MO| 1643 -0.178496 -4.857121 2.000000 + MO| 1644 -0.178496 -4.857121 2.000000 + MO| 1645 -0.178495 -4.857108 2.000000 + MO| 1646 -0.178475 -4.856541 2.000000 + MO| 1647 -0.178475 -4.856541 2.000000 + MO| 1648 -0.177421 -4.827867 2.000000 + MO| 1649 -0.177421 -4.827867 2.000000 + MO| 1650 -0.177358 -4.826160 2.000000 + MO| 1651 -0.176779 -4.810412 2.000000 + MO| 1652 -0.176749 -4.809576 2.000000 + MO| 1653 -0.176749 -4.809576 2.000000 + MO| 1654 -0.176745 -4.809468 2.000000 + MO| 1655 -0.176702 -4.808299 2.000000 + MO| 1656 -0.176645 -4.806749 2.000000 + MO| 1657 -0.176645 -4.806749 2.000000 + MO| 1658 -0.176638 -4.806562 2.000000 + MO| 1659 -0.176636 -4.806520 2.000000 + MO| 1660 -0.176636 -4.806520 2.000000 + MO| 1661 -0.176610 -4.805795 2.000000 + MO| 1662 -0.176594 -4.805378 2.000000 + MO| 1663 -0.176594 -4.805378 2.000000 + MO| 1664 -0.176509 -4.803064 2.000000 + MO| 1665 -0.176509 -4.803064 2.000000 + MO| 1666 -0.170910 -4.650700 2.000000 + MO| 1667 -0.170910 -4.650700 2.000000 + MO| 1668 -0.169715 -4.618177 2.000000 + MO| 1669 -0.169671 -4.616992 2.000000 + MO| 1670 -0.169614 -4.615425 2.000000 + MO| 1671 -0.169613 -4.615403 2.000000 + MO| 1672 -0.169613 -4.615403 2.000000 + MO| 1673 -0.168492 -4.584902 2.000000 + MO| 1674 -0.168492 -4.584902 2.000000 + MO| 1675 -0.167489 -4.557606 2.000000 + MO| 1676 -0.167376 -4.554527 2.000000 + MO| 1677 -0.167376 -4.554527 2.000000 + MO| 1678 -0.167280 -4.551908 2.000000 + MO| 1679 -0.167280 -4.551908 2.000000 + MO| 1680 -0.167266 -4.551535 2.000000 + MO| 1681 -0.167167 -4.548853 2.000000 + MO| 1682 -0.167161 -4.548692 2.000000 + MO| 1683 -0.167161 -4.548692 2.000000 + MO| 1684 -0.166006 -4.517241 2.000000 + MO| 1685 -0.166006 -4.517241 2.000000 + MO| 1686 -0.165784 -4.511211 2.000000 + MO| 1687 -0.164872 -4.486391 2.000000 + MO| 1688 -0.164838 -4.485480 2.000000 + MO| 1689 -0.164823 -4.485061 2.000000 + MO| 1690 -0.164823 -4.485061 2.000000 + MO| 1691 -0.164809 -4.484674 2.000000 + MO| 1692 -0.164809 -4.484674 2.000000 + MO| 1693 -0.164803 -4.484507 2.000000 + MO| 1694 -0.164792 -4.484220 2.000000 + MO| 1695 -0.164792 -4.484220 2.000000 + MO| 1696 -0.164251 -4.469500 2.000000 + MO| 1697 -0.164251 -4.469500 2.000000 + MO| 1698 -0.164089 -4.465075 2.000000 + MO| 1699 -0.164055 -4.464154 2.000000 + MO| 1700 -0.164055 -4.464154 2.000000 + MO| 1701 -0.164009 -4.462921 2.000000 + MO| 1702 -0.163328 -4.444372 2.000000 + MO| 1703 -0.163328 -4.444372 2.000000 + MO| 1704 -0.162406 -4.419297 2.000000 + MO| 1705 -0.162381 -4.418619 2.000000 + MO| 1706 -0.162381 -4.418619 2.000000 + MO| 1707 -0.162056 -4.409759 2.000000 + MO| 1708 -0.162027 -4.408987 2.000000 + MO| 1709 -0.162027 -4.408986 2.000000 + MO| 1710 -0.161634 -4.398292 2.000000 + MO| 1711 -0.161564 -4.396375 2.000000 + MO| 1712 -0.161561 -4.396288 2.000000 + MO| 1713 -0.161561 -4.396288 2.000000 + MO| 1714 -0.161327 -4.389927 2.000000 + MO| 1715 -0.161327 -4.389927 2.000000 + MO| 1716 -0.160573 -4.369415 2.000000 + MO| 1717 -0.160501 -4.367445 2.000000 + MO| 1718 -0.160501 -4.367445 2.000000 + MO| 1719 -0.160112 -4.356875 2.000000 + MO| 1720 -0.160071 -4.355762 2.000000 + MO| 1721 -0.160071 -4.355762 2.000000 + MO| 1722 -0.158845 -4.322394 2.000000 + MO| 1723 -0.158792 -4.320957 2.000000 + MO| 1724 -0.158781 -4.320652 2.000000 + MO| 1725 -0.158781 -4.320652 2.000000 + MO| 1726 -0.158499 -4.312988 2.000000 + MO| 1727 -0.158499 -4.312988 2.000000 + MO| 1728 -0.156815 -4.267142 2.000000 + MO| 1729 -0.156815 -4.267142 2.000000 + MO| 1730 -0.155957 -4.243798 2.000000 + MO| 1731 -0.155942 -4.243406 2.000000 + MO| 1732 -0.155942 -4.243406 2.000000 + MO| 1733 -0.155864 -4.241264 2.000000 + MO| 1734 -0.153829 -4.185892 2.000000 + MO| 1735 -0.153815 -4.185509 2.000000 + MO| 1736 -0.153815 -4.185509 2.000000 + MO| 1737 -0.153589 -4.179356 2.000000 + MO| 1738 -0.153589 -4.179356 2.000000 + MO| 1739 -0.153319 -4.172028 2.000000 + MO| 1740 -0.151271 -4.116304 2.000000 + MO| 1741 -0.151191 -4.114105 2.000000 + MO| 1742 -0.151191 -4.114105 2.000000 + MO| 1743 -0.151174 -4.113643 2.000000 + MO| 1744 -0.151166 -4.113436 2.000000 + MO| 1745 -0.151166 -4.113436 2.000000 + MO| 1746 -0.150889 -4.105889 2.000000 + MO| 1747 -0.150889 -4.105889 2.000000 + MO| 1748 -0.150714 -4.101145 2.000000 + MO| 1749 -0.150597 -4.097946 2.000000 + MO| 1750 -0.150578 -4.097436 2.000000 + MO| 1751 -0.150567 -4.097145 2.000000 + MO| 1752 -0.150567 -4.097145 2.000000 + MO| 1753 -0.150557 -4.096859 2.000000 + MO| 1754 -0.150557 -4.096859 2.000000 + MO| 1755 -0.150546 -4.096553 2.000000 + MO| 1756 -0.150094 -4.084263 2.000000 + MO| 1757 -0.150094 -4.084263 2.000000 + MO| 1758 -0.147714 -4.019506 2.000000 + MO| 1759 -0.147714 -4.019506 2.000000 + MO| 1760 -0.146936 -3.998345 2.000000 + MO| 1761 -0.146794 -3.994459 2.000000 + MO| 1762 -0.146675 -3.991230 2.000000 + MO| 1763 -0.146649 -3.990535 2.000000 + MO| 1764 -0.146649 -3.990535 2.000000 + MO| 1765 -0.146639 -3.990237 2.000000 + MO| 1766 -0.146639 -3.990237 2.000000 + MO| 1767 -0.146608 -3.989397 2.000000 + MO| 1768 -0.146603 -3.989276 2.000000 + MO| 1769 -0.146599 -3.989167 2.000000 + MO| 1770 -0.146599 -3.989167 2.000000 + MO| 1771 -0.146585 -3.988776 2.000000 + MO| 1772 -0.146581 -3.988673 2.000000 + MO| 1773 -0.146581 -3.988673 2.000000 + MO| 1774 -0.146133 -3.976494 2.000000 + MO| 1775 -0.146133 -3.976494 2.000000 + MO| 1776 -0.144211 -3.924183 2.000000 + MO| 1777 -0.144211 -3.924183 2.000000 + MO| 1778 -0.144101 -3.921198 2.000000 + MO| 1779 -0.143996 -3.918329 2.000000 + MO| 1780 -0.143981 -3.917931 2.000000 + MO| 1781 -0.143981 -3.917931 2.000000 + MO| 1782 -0.143978 -3.917853 2.000000 + MO| 1783 -0.143978 -3.917853 2.000000 + MO| 1784 -0.143978 -3.917833 2.000000 + MO| 1785 -0.143975 -3.917767 2.000000 + MO| 1786 -0.143887 -3.915372 2.000000 + MO| 1787 -0.143887 -3.915372 2.000000 + MO| 1788 -0.143598 -3.907513 2.000000 + MO| 1789 -0.143598 -3.907513 2.000000 + MO| 1790 -0.143492 -3.904609 2.000000 + MO| 1791 -0.143443 -3.903275 2.000000 + MO| 1792 -0.143441 -3.903241 2.000000 + MO| 1793 -0.143385 -3.901692 2.000000 + MO| 1794 -0.143385 -3.901692 2.000000 + MO| 1795 -0.143378 -3.901510 2.000000 + MO| 1796 -0.143378 -3.901510 2.000000 + MO| 1797 -0.143373 -3.901382 2.000000 + MO| 1798 -0.142712 -3.883400 2.000000 + MO| 1799 -0.142712 -3.883400 2.000000 + MO| 1800 -0.141240 -3.843337 2.000000 + MO| 1801 -0.141005 -3.836948 2.000000 + MO| 1802 -0.141005 -3.836948 2.000000 + MO| 1803 -0.140300 -3.817765 2.000000 + MO| 1804 -0.140291 -3.817526 2.000000 + MO| 1805 -0.140291 -3.817526 2.000000 + MO| 1806 -0.140289 -3.817469 2.000000 + MO| 1807 -0.140283 -3.817293 2.000000 + MO| 1808 -0.140283 -3.817293 2.000000 + MO| 1809 -0.140230 -3.815854 2.000000 + MO| 1810 -0.139848 -3.805467 2.000000 + MO| 1811 -0.139848 -3.805467 2.000000 + MO| 1812 -0.137279 -3.735552 2.000000 + MO| 1813 -0.137279 -3.735552 2.000000 + MO| 1814 -0.137218 -3.733896 2.000000 + MO| 1815 -0.137218 -3.733896 2.000000 + MO| 1816 -0.137213 -3.733762 2.000000 + MO| 1817 -0.137176 -3.732755 2.000000 + MO| 1818 -0.136984 -3.727527 2.000000 + MO| 1819 -0.136873 -3.724506 2.000000 + MO| 1820 -0.136873 -3.724506 2.000000 + MO| 1821 -0.136590 -3.716802 2.000000 + MO| 1822 -0.136559 -3.715969 2.000000 + MO| 1823 -0.136539 -3.715416 2.000000 + MO| 1824 -0.136539 -3.715416 2.000000 + MO| 1825 -0.136521 -3.714920 2.000000 + MO| 1826 -0.136521 -3.714920 2.000000 + MO| 1827 -0.136507 -3.714547 2.000000 + MO| 1828 -0.136218 -3.706686 2.000000 + MO| 1829 -0.136218 -3.706686 2.000000 + MO| 1830 -0.135977 -3.700120 2.000000 + MO| 1831 -0.135977 -3.700120 2.000000 + MO| 1832 -0.135948 -3.699326 2.000000 + MO| 1833 -0.135919 -3.698548 2.000000 + MO| 1834 -0.135440 -3.685498 2.000000 + MO| 1835 -0.135440 -3.685498 2.000000 + MO| 1836 -0.134407 -3.657387 2.000000 + MO| 1837 -0.134407 -3.657387 2.000000 + MO| 1838 -0.134395 -3.657065 2.000000 + MO| 1839 -0.134307 -3.654690 2.000000 + MO| 1840 -0.134182 -3.651273 2.000000 + MO| 1841 -0.134182 -3.651273 2.000000 + MO| 1842 -0.132097 -3.594529 2.000000 + MO| 1843 -0.131498 -3.578243 2.000000 + MO| 1844 -0.131498 -3.578243 2.000000 + MO| 1845 -0.131226 -3.570837 2.000000 + MO| 1846 -0.131026 -3.565412 2.000000 + MO| 1847 -0.131026 -3.565412 2.000000 + MO| 1848 -0.130480 -3.550540 2.000000 + MO| 1849 -0.130480 -3.550540 2.000000 + MO| 1850 -0.130468 -3.550211 2.000000 + MO| 1851 -0.130395 -3.548228 2.000000 + MO| 1852 -0.130395 -3.548228 2.000000 + MO| 1853 -0.130391 -3.548108 2.000000 + MO| 1854 -0.129209 -3.515947 2.000000 + MO| 1855 -0.125941 -3.427028 2.000000 + MO| 1856 -0.125607 -3.417937 2.000000 + MO| 1857 -0.125607 -3.417937 2.000000 + MO| 1858 -0.125260 -3.408491 2.000000 + MO| 1859 -0.125259 -3.408483 2.000000 + MO| 1860 -0.125238 -3.407909 2.000000 + MO| 1861 -0.125238 -3.407909 2.000000 + MO| 1862 -0.125236 -3.407839 2.000000 + MO| 1863 -0.125236 -3.407839 2.000000 + MO| 1864 -0.125219 -3.407382 2.000000 + MO| 1865 -0.124933 -3.399605 2.000000 + MO| 1866 -0.124933 -3.399605 2.000000 + MO| 1867 -0.122242 -3.326370 2.000000 + MO| 1868 -0.117168 -3.188291 2.000000 + MO| 1869 -0.117168 -3.188291 2.000000 + MO| 1870 -0.076766 -2.088896 0.000000 + MO| 1871 -0.076766 -2.088896 0.000000 + MO| 1872 -0.059740 -1.625605 0.000000 + MO| 1873 -0.059740 -1.625605 0.000000 + MO| 1874 -0.055021 -1.497190 0.000000 + MO| 1875 -0.055021 -1.497189 0.000000 + MO| 1876 -0.054994 -1.496472 0.000000 + MO| 1877 -0.054720 -1.489008 0.000000 + MO| 1878 -0.054609 -1.485982 0.000000 + MO| 1879 -0.054609 -1.485982 0.000000 + MO| 1880 -0.049749 -1.353741 0.000000 + MO| 1881 -0.049720 -1.352963 0.000000 + MO| 1882 -0.049720 -1.352962 0.000000 + MO| 1883 -0.049720 -1.352949 0.000000 + MO| 1884 -0.049704 -1.352506 0.000000 + MO| 1885 -0.049699 -1.352366 0.000000 + MO| 1886 -0.049698 -1.352364 0.000000 + MO| 1887 -0.049696 -1.352305 0.000000 + MO| 1888 -0.049695 -1.352275 0.000000 + MO| 1889 -0.049695 -1.352274 0.000000 + MO| 1890 -0.049692 -1.352182 0.000000 + MO| 1891 -0.049683 -1.351939 0.000000 + MO| 1892 -0.049683 -1.351938 0.000000 + MO| 1893 -0.049673 -1.351665 0.000000 + MO| 1894 -0.049672 -1.351657 0.000000 + MO| 1895 -0.049672 -1.351655 0.000000 + MO| 1896 -0.049631 -1.350519 0.000000 + MO| 1897 -0.049631 -1.350518 0.000000 + MO| 1898 -0.049603 -1.349758 0.000000 + MO| 1899 -0.049603 -1.349757 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.117168 a.u. -3.188291 eV + MO| Band gap: 0.040402 a.u. 1.099396 eV + + 11 Broy./Diag. 0.40E+00 10.9 0.00073555 -12545.7701433546 -1.80E-01 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 11 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838630 -77.243064 2.000000 + MO| 2 -2.838591 -77.241999 2.000000 + MO| 3 -2.838591 -77.241999 2.000000 + MO| 4 -2.838436 -77.237769 2.000000 + MO| 5 -2.838362 -77.235766 2.000000 + MO| 6 -2.838362 -77.235766 2.000000 + MO| 7 -2.837948 -77.224504 2.000000 + MO| 8 -2.837948 -77.224504 2.000000 + MO| 9 -2.837948 -77.224493 2.000000 + MO| 10 -2.837861 -77.222112 2.000000 + MO| 11 -2.837860 -77.222104 2.000000 + MO| 12 -2.837860 -77.222104 2.000000 + MO| 13 -2.837780 -77.219931 2.000000 + MO| 14 -2.837765 -77.219500 2.000000 + MO| 15 -2.837765 -77.219500 2.000000 + MO| 16 -2.837741 -77.218856 2.000000 + MO| 17 -2.837741 -77.218856 2.000000 + MO| 18 -2.837740 -77.218840 2.000000 + MO| 19 -2.837730 -77.218561 2.000000 + MO| 20 -2.837713 -77.218106 2.000000 + MO| 21 -2.837705 -77.217876 2.000000 + MO| 22 -2.837705 -77.217876 2.000000 + MO| 23 -2.837696 -77.217639 2.000000 + MO| 24 -2.837696 -77.217639 2.000000 + MO| 25 -2.837696 -77.217632 2.000000 + MO| 26 -2.837687 -77.217400 2.000000 + MO| 27 -2.837687 -77.217400 2.000000 + MO| 28 -2.837672 -77.216977 2.000000 + MO| 29 -2.837664 -77.216752 2.000000 + MO| 30 -2.837664 -77.216752 2.000000 + MO| 31 -2.837644 -77.216223 2.000000 + MO| 32 -2.837640 -77.216118 2.000000 + MO| 33 -2.837640 -77.216118 2.000000 + MO| 34 -2.837640 -77.216109 2.000000 + MO| 35 -2.837636 -77.216005 2.000000 + MO| 36 -2.837636 -77.216005 2.000000 + MO| 37 -2.837630 -77.215838 2.000000 + MO| 38 -2.837627 -77.215765 2.000000 + MO| 39 -2.837619 -77.215550 2.000000 + MO| 40 -2.837619 -77.215550 2.000000 + MO| 41 -2.837611 -77.215324 2.000000 + MO| 42 -2.837609 -77.215266 2.000000 + MO| 43 -2.837609 -77.215266 2.000000 + MO| 44 -2.837594 -77.214850 2.000000 + MO| 45 -2.837594 -77.214850 2.000000 + MO| 46 -2.837578 -77.214438 2.000000 + MO| 47 -2.837576 -77.214372 2.000000 + MO| 48 -2.837576 -77.214372 2.000000 + MO| 49 -2.837569 -77.214174 2.000000 + MO| 50 -2.837567 -77.214111 2.000000 + MO| 51 -2.837567 -77.214111 2.000000 + MO| 52 -2.837565 -77.214081 2.000000 + MO| 53 -2.837560 -77.213932 2.000000 + MO| 54 -2.837560 -77.213932 2.000000 + MO| 55 -2.837559 -77.213920 2.000000 + MO| 56 -2.837559 -77.213920 2.000000 + MO| 57 -2.837557 -77.213859 2.000000 + MO| 58 -2.837554 -77.213764 2.000000 + MO| 59 -2.837545 -77.213534 2.000000 + MO| 60 -2.837545 -77.213534 2.000000 + MO| 61 -2.837537 -77.213305 2.000000 + MO| 62 -2.837534 -77.213217 2.000000 + MO| 63 -2.837528 -77.213076 2.000000 + MO| 64 -2.837528 -77.213076 2.000000 + MO| 65 -2.837526 -77.213021 2.000000 + MO| 66 -2.837518 -77.212782 2.000000 + MO| 67 -2.837518 -77.212782 2.000000 + MO| 68 -2.837510 -77.212576 2.000000 + MO| 69 -2.837510 -77.212576 2.000000 + MO| 70 -2.837502 -77.212354 2.000000 + MO| 71 -2.837502 -77.212354 2.000000 + MO| 72 -2.837500 -77.212290 2.000000 + MO| 73 -2.837498 -77.212243 2.000000 + MO| 74 -2.837496 -77.212203 2.000000 + MO| 75 -2.837496 -77.212203 2.000000 + MO| 76 -2.837495 -77.212173 2.000000 + MO| 77 -2.837495 -77.212173 2.000000 + MO| 78 -2.837494 -77.212152 2.000000 + MO| 79 -2.837493 -77.212100 2.000000 + MO| 80 -2.837493 -77.212100 2.000000 + MO| 81 -2.837493 -77.212099 2.000000 + MO| 82 -2.837485 -77.211895 2.000000 + MO| 83 -2.837480 -77.211762 2.000000 + MO| 84 -2.837480 -77.211762 2.000000 + MO| 85 -2.837477 -77.211673 2.000000 + MO| 86 -2.837476 -77.211637 2.000000 + MO| 87 -2.837476 -77.211637 2.000000 + MO| 88 -2.837473 -77.211556 2.000000 + MO| 89 -2.837469 -77.211469 2.000000 + MO| 90 -2.837469 -77.211469 2.000000 + MO| 91 -2.837469 -77.211466 2.000000 + MO| 92 -2.837463 -77.211292 2.000000 + MO| 93 -2.837460 -77.211203 2.000000 + MO| 94 -2.837460 -77.211203 2.000000 + MO| 95 -2.837455 -77.211065 2.000000 + MO| 96 -2.837451 -77.210959 2.000000 + MO| 97 -2.837451 -77.210959 2.000000 + MO| 98 -2.837450 -77.210954 2.000000 + MO| 99 -2.837450 -77.210954 2.000000 + MO| 100 -2.837448 -77.210888 2.000000 + MO| 101 -2.837448 -77.210877 2.000000 + MO| 102 -2.837447 -77.210873 2.000000 + MO| 103 -2.837447 -77.210873 2.000000 + MO| 104 -2.837443 -77.210749 2.000000 + MO| 105 -2.837443 -77.210749 2.000000 + MO| 106 -2.837442 -77.210725 2.000000 + MO| 107 -2.837442 -77.210725 2.000000 + MO| 108 -2.837441 -77.210701 2.000000 + MO| 109 -2.837440 -77.210676 2.000000 + MO| 110 -2.837437 -77.210600 2.000000 + MO| 111 -2.837437 -77.210599 2.000000 + MO| 112 -2.837431 -77.210417 2.000000 + MO| 113 -2.837429 -77.210365 2.000000 + MO| 114 -2.837429 -77.210365 2.000000 + MO| 115 -2.837429 -77.210365 2.000000 + MO| 116 -2.837423 -77.210220 2.000000 + MO| 117 -2.837423 -77.210220 2.000000 + MO| 118 -2.837423 -77.210204 2.000000 + MO| 119 -2.837423 -77.210204 2.000000 + MO| 120 -2.837419 -77.210090 2.000000 + MO| 121 -2.837416 -77.210010 2.000000 + MO| 122 -2.837413 -77.209941 2.000000 + MO| 123 -2.837413 -77.209941 2.000000 + MO| 124 -2.837413 -77.209927 2.000000 + MO| 125 -2.837410 -77.209857 2.000000 + MO| 126 -2.837410 -77.209842 2.000000 + MO| 127 -2.837410 -77.209842 2.000000 + MO| 128 -2.837403 -77.209662 2.000000 + MO| 129 -2.837403 -77.209662 2.000000 + MO| 130 -2.837396 -77.209485 2.000000 + MO| 131 -2.837392 -77.209359 2.000000 + MO| 132 -2.837392 -77.209359 2.000000 + MO| 133 -2.837384 -77.209135 2.000000 + MO| 134 -2.837382 -77.209097 2.000000 + MO| 135 -2.837382 -77.209097 2.000000 + MO| 136 -2.837345 -77.208078 2.000000 + MO| 137 -2.837345 -77.208078 2.000000 + MO| 138 -2.837344 -77.208069 2.000000 + MO| 139 -2.836595 -77.187683 2.000000 + MO| 140 -2.836595 -77.187683 2.000000 + MO| 141 -2.836594 -77.187655 2.000000 + MO| 142 -2.836520 -77.185636 2.000000 + MO| 143 -2.836517 -77.185561 2.000000 + MO| 144 -2.836517 -77.185561 2.000000 + MO| 145 -1.545870 -42.065263 2.000000 + MO| 146 -1.545870 -42.065263 2.000000 + MO| 147 -1.544918 -42.039357 2.000000 + MO| 148 -1.544630 -42.031518 2.000000 + MO| 149 -1.544620 -42.031256 2.000000 + MO| 150 -1.544620 -42.031256 2.000000 + MO| 151 -1.544433 -42.026172 2.000000 + MO| 152 -1.544425 -42.025953 2.000000 + MO| 153 -1.544425 -42.025953 2.000000 + MO| 154 -1.544389 -42.024975 2.000000 + MO| 155 -1.544385 -42.024852 2.000000 + MO| 156 -1.544385 -42.024852 2.000000 + MO| 157 -1.544358 -42.024123 2.000000 + MO| 158 -1.544358 -42.024123 2.000000 + MO| 159 -1.544313 -42.022881 2.000000 + MO| 160 -1.544281 -42.022037 2.000000 + MO| 161 -1.544268 -42.021660 2.000000 + MO| 162 -1.544268 -42.021660 2.000000 + MO| 163 -1.544238 -42.020840 2.000000 + MO| 164 -1.544196 -42.019702 2.000000 + MO| 165 -1.544196 -42.019701 2.000000 + MO| 166 -1.544087 -42.016743 2.000000 + MO| 167 -1.544074 -42.016394 2.000000 + MO| 168 -1.544074 -42.016394 2.000000 + MO| 169 -1.544058 -42.015947 2.000000 + MO| 170 -1.544058 -42.015947 2.000000 + MO| 171 -1.543957 -42.013211 2.000000 + MO| 172 -1.543945 -42.012887 2.000000 + MO| 173 -1.543907 -42.011859 2.000000 + MO| 174 -1.543907 -42.011859 2.000000 + MO| 175 -1.543804 -42.009053 2.000000 + MO| 176 -1.543777 -42.008320 2.000000 + MO| 177 -1.543777 -42.008320 2.000000 + MO| 178 -1.543744 -42.007408 2.000000 + MO| 179 -1.543719 -42.006719 2.000000 + MO| 180 -1.543719 -42.006719 2.000000 + MO| 181 -1.543682 -42.005723 2.000000 + MO| 182 -1.543682 -42.005723 2.000000 + MO| 183 -1.543640 -42.004584 2.000000 + MO| 184 -1.543619 -42.004012 2.000000 + MO| 185 -1.543619 -42.004012 2.000000 + MO| 186 -1.543618 -42.003988 2.000000 + MO| 187 -1.543607 -42.003685 2.000000 + MO| 188 -1.543549 -42.002097 2.000000 + MO| 189 -1.543549 -42.002097 2.000000 + MO| 190 -1.543517 -42.001223 2.000000 + MO| 191 -1.543513 -42.001111 2.000000 + MO| 192 -1.543513 -42.001111 2.000000 + MO| 193 -1.543469 -41.999926 2.000000 + MO| 194 -1.543467 -41.999886 2.000000 + MO| 195 -1.543467 -41.999886 2.000000 + MO| 196 -1.543398 -41.998000 2.000000 + MO| 197 -1.543398 -41.998000 2.000000 + MO| 198 -1.543373 -41.997315 2.000000 + MO| 199 -1.543373 -41.997315 2.000000 + MO| 200 -1.543372 -41.997291 2.000000 + MO| 201 -1.543372 -41.997283 2.000000 + MO| 202 -1.543366 -41.997117 2.000000 + MO| 203 -1.543366 -41.997117 2.000000 + MO| 204 -1.543347 -41.996613 2.000000 + MO| 205 -1.543331 -41.996169 2.000000 + MO| 206 -1.543331 -41.996169 2.000000 + MO| 207 -1.543301 -41.995355 2.000000 + MO| 208 -1.543295 -41.995188 2.000000 + MO| 209 -1.543295 -41.995188 2.000000 + MO| 210 -1.543286 -41.994956 2.000000 + MO| 211 -1.543253 -41.994036 2.000000 + MO| 212 -1.543253 -41.994036 2.000000 + MO| 213 -1.543043 -41.988325 2.000000 + MO| 214 -1.542995 -41.987020 2.000000 + MO| 215 -1.542995 -41.987020 2.000000 + MO| 216 -1.542912 -41.984768 2.000000 + MO| 217 -1.542886 -41.984075 2.000000 + MO| 218 -1.542832 -41.982588 2.000000 + MO| 219 -1.542832 -41.982588 2.000000 + MO| 220 -1.542820 -41.982258 2.000000 + MO| 221 -1.542814 -41.982111 2.000000 + MO| 222 -1.542810 -41.981988 2.000000 + MO| 223 -1.542810 -41.981988 2.000000 + MO| 224 -1.542807 -41.981903 2.000000 + MO| 225 -1.542807 -41.981903 2.000000 + MO| 226 -1.542803 -41.981796 2.000000 + MO| 227 -1.542794 -41.981567 2.000000 + MO| 228 -1.542794 -41.981567 2.000000 + MO| 229 -1.542773 -41.980985 2.000000 + MO| 230 -1.542688 -41.978664 2.000000 + MO| 231 -1.542637 -41.977281 2.000000 + MO| 232 -1.542637 -41.977281 2.000000 + MO| 233 -1.542187 -41.965044 2.000000 + MO| 234 -1.542187 -41.965044 2.000000 + MO| 235 -1.542176 -41.964734 2.000000 + MO| 236 -1.542045 -41.961185 2.000000 + MO| 237 -1.542045 -41.961185 2.000000 + MO| 238 -1.541981 -41.959433 2.000000 + MO| 239 -1.541963 -41.958940 2.000000 + MO| 240 -1.541963 -41.958940 2.000000 + MO| 241 -1.541961 -41.958882 2.000000 + MO| 242 -1.541953 -41.958681 2.000000 + MO| 243 -1.541939 -41.958299 2.000000 + MO| 244 -1.541939 -41.958299 2.000000 + MO| 245 -1.541812 -41.954836 2.000000 + MO| 246 -1.541801 -41.954537 2.000000 + MO| 247 -1.541801 -41.954537 2.000000 + MO| 248 -1.541623 -41.949705 2.000000 + MO| 249 -1.541623 -41.949705 2.000000 + MO| 250 -1.541607 -41.949273 2.000000 + MO| 251 -1.541518 -41.946832 2.000000 + MO| 252 -1.541518 -41.946832 2.000000 + MO| 253 -1.541484 -41.945915 2.000000 + MO| 254 -1.541243 -41.939363 2.000000 + MO| 255 -1.541207 -41.938386 2.000000 + MO| 256 -1.541207 -41.938386 2.000000 + MO| 257 -1.541127 -41.936193 2.000000 + MO| 258 -1.541114 -41.935850 2.000000 + MO| 259 -1.541114 -41.935850 2.000000 + MO| 260 -1.541099 -41.935425 2.000000 + MO| 261 -1.541096 -41.935360 2.000000 + MO| 262 -1.541092 -41.935242 2.000000 + MO| 263 -1.541092 -41.935241 2.000000 + MO| 264 -1.541083 -41.935012 2.000000 + MO| 265 -1.541083 -41.935012 2.000000 + MO| 266 -1.541043 -41.933922 2.000000 + MO| 267 -1.541031 -41.933587 2.000000 + MO| 268 -1.541031 -41.933587 2.000000 + MO| 269 -1.540969 -41.931896 2.000000 + MO| 270 -1.540969 -41.931896 2.000000 + MO| 271 -1.540960 -41.931647 2.000000 + MO| 272 -1.540887 -41.929663 2.000000 + MO| 273 -1.540887 -41.929663 2.000000 + MO| 274 -1.540886 -41.929628 2.000000 + MO| 275 -1.540882 -41.929539 2.000000 + MO| 276 -1.540860 -41.928945 2.000000 + MO| 277 -1.540844 -41.928484 2.000000 + MO| 278 -1.540844 -41.928484 2.000000 + MO| 279 -1.540771 -41.926509 2.000000 + MO| 280 -1.540769 -41.926455 2.000000 + MO| 281 -1.540769 -41.926455 2.000000 + MO| 282 -1.540720 -41.925136 2.000000 + MO| 283 -1.540707 -41.924758 2.000000 + MO| 284 -1.540707 -41.924758 2.000000 + MO| 285 -1.540679 -41.924015 2.000000 + MO| 286 -1.540679 -41.924015 2.000000 + MO| 287 -1.540662 -41.923546 2.000000 + MO| 288 -1.540629 -41.922648 2.000000 + MO| 289 -1.540629 -41.922648 2.000000 + MO| 290 -1.540622 -41.922469 2.000000 + MO| 291 -1.540565 -41.920912 2.000000 + MO| 292 -1.540565 -41.920912 2.000000 + MO| 293 -1.540565 -41.920910 2.000000 + MO| 294 -1.540519 -41.919665 2.000000 + MO| 295 -1.540519 -41.919665 2.000000 + MO| 296 -1.540487 -41.918792 2.000000 + MO| 297 -1.540433 -41.917305 2.000000 + MO| 298 -1.540421 -41.916976 2.000000 + MO| 299 -1.540414 -41.916798 2.000000 + MO| 300 -1.540414 -41.916798 2.000000 + MO| 301 -1.540410 -41.916678 2.000000 + MO| 302 -1.540408 -41.916642 2.000000 + MO| 303 -1.540408 -41.916642 2.000000 + MO| 304 -1.540394 -41.916239 2.000000 + MO| 305 -1.540387 -41.916058 2.000000 + MO| 306 -1.540387 -41.916058 2.000000 + MO| 307 -1.540361 -41.915352 2.000000 + MO| 308 -1.540361 -41.915352 2.000000 + MO| 309 -1.540331 -41.914534 2.000000 + MO| 310 -1.540331 -41.914534 2.000000 + MO| 311 -1.540306 -41.913867 2.000000 + MO| 312 -1.540303 -41.913788 2.000000 + MO| 313 -1.540298 -41.913651 2.000000 + MO| 314 -1.540298 -41.913651 2.000000 + MO| 315 -1.540281 -41.913184 2.000000 + MO| 316 -1.540281 -41.913184 2.000000 + MO| 317 -1.540252 -41.912389 2.000000 + MO| 318 -1.540223 -41.911590 2.000000 + MO| 319 -1.540209 -41.911221 2.000000 + MO| 320 -1.540209 -41.911221 2.000000 + MO| 321 -1.540194 -41.910814 2.000000 + MO| 322 -1.540194 -41.910814 2.000000 + MO| 323 -1.540153 -41.909685 2.000000 + MO| 324 -1.540153 -41.909685 2.000000 + MO| 325 -1.540151 -41.909631 2.000000 + MO| 326 -1.540143 -41.909435 2.000000 + MO| 327 -1.540143 -41.909435 2.000000 + MO| 328 -1.540141 -41.909376 2.000000 + MO| 329 -1.540128 -41.909011 2.000000 + MO| 330 -1.540124 -41.908912 2.000000 + MO| 331 -1.540102 -41.908307 2.000000 + MO| 332 -1.540102 -41.908307 2.000000 + MO| 333 -1.540097 -41.908169 2.000000 + MO| 334 -1.540092 -41.908029 2.000000 + MO| 335 -1.540092 -41.908029 2.000000 + MO| 336 -1.540084 -41.907808 2.000000 + MO| 337 -1.540084 -41.907808 2.000000 + MO| 338 -1.540074 -41.907551 2.000000 + MO| 339 -1.540071 -41.907474 2.000000 + MO| 340 -1.540070 -41.907447 2.000000 + MO| 341 -1.540070 -41.907447 2.000000 + MO| 342 -1.540055 -41.907035 2.000000 + MO| 343 -1.540050 -41.906901 2.000000 + MO| 344 -1.540050 -41.906901 2.000000 + MO| 345 -1.540048 -41.906829 2.000000 + MO| 346 -1.540022 -41.906128 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0.000000 + MO| 1875 -0.054553 -1.484451 0.000000 + MO| 1876 -0.054526 -1.483736 0.000000 + MO| 1877 -0.054252 -1.476259 0.000000 + MO| 1878 -0.054140 -1.473231 0.000000 + MO| 1879 -0.054140 -1.473230 0.000000 + MO| 1880 -0.049279 -1.340946 0.000000 + MO| 1881 -0.049250 -1.340166 0.000000 + MO| 1882 -0.049250 -1.340165 0.000000 + MO| 1883 -0.049250 -1.340158 0.000000 + MO| 1884 -0.049234 -1.339717 0.000000 + MO| 1885 -0.049228 -1.339562 0.000000 + MO| 1886 -0.049228 -1.339561 0.000000 + MO| 1887 -0.049226 -1.339512 0.000000 + MO| 1888 -0.049225 -1.339487 0.000000 + MO| 1889 -0.049225 -1.339486 0.000000 + MO| 1890 -0.049222 -1.339388 0.000000 + MO| 1891 -0.049213 -1.339145 0.000000 + MO| 1892 -0.049213 -1.339144 0.000000 + MO| 1893 -0.049202 -1.338865 0.000000 + MO| 1894 -0.049202 -1.338851 0.000000 + MO| 1895 -0.049202 -1.338849 0.000000 + MO| 1896 -0.049160 -1.337709 0.000000 + MO| 1897 -0.049160 -1.337708 0.000000 + MO| 1898 -0.049130 -1.336883 0.000000 + MO| 1899 -0.049130 -1.336882 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116677 a.u. -3.174949 eV + MO| Band gap: 0.040381 a.u. 1.098812 eV + + 12 Broy./Diag. 0.40E+00 11.3 0.00046375 -12545.7768778107 -6.73E-03 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 12 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838465 -77.238557 2.000000 + MO| 2 -2.838415 -77.237200 2.000000 + MO| 3 -2.838415 -77.237199 2.000000 + MO| 4 -2.838288 -77.233741 2.000000 + MO| 5 -2.838225 -77.232031 2.000000 + MO| 6 -2.838225 -77.232031 2.000000 + MO| 7 -2.837774 -77.219763 2.000000 + MO| 8 -2.837774 -77.219763 2.000000 + MO| 9 -2.837774 -77.219752 2.000000 + MO| 10 -2.837686 -77.217363 2.000000 + MO| 11 -2.837686 -77.217355 2.000000 + MO| 12 -2.837686 -77.217355 2.000000 + MO| 13 -2.837615 -77.215419 2.000000 + MO| 14 -2.837598 -77.214966 2.000000 + MO| 15 -2.837598 -77.214966 2.000000 + MO| 16 -2.837575 -77.214335 2.000000 + MO| 17 -2.837575 -77.214333 2.000000 + MO| 18 -2.837575 -77.214333 2.000000 + MO| 19 -2.837563 -77.214021 2.000000 + MO| 20 -2.837546 -77.213561 2.000000 + MO| 21 -2.837539 -77.213352 2.000000 + MO| 22 -2.837539 -77.213352 2.000000 + MO| 23 -2.837531 -77.213133 2.000000 + MO| 24 -2.837530 -77.213108 2.000000 + MO| 25 -2.837530 -77.213108 2.000000 + MO| 26 -2.837521 -77.212868 2.000000 + MO| 27 -2.837521 -77.212868 2.000000 + MO| 28 -2.837504 -77.212410 2.000000 + MO| 29 -2.837496 -77.212195 2.000000 + MO| 30 -2.837496 -77.212195 2.000000 + MO| 31 -2.837477 -77.211686 2.000000 + MO| 32 -2.837474 -77.211593 2.000000 + MO| 33 -2.837474 -77.211593 2.000000 + MO| 34 -2.837474 -77.211591 2.000000 + MO| 35 -2.837470 -77.211484 2.000000 + MO| 36 -2.837470 -77.211484 2.000000 + MO| 37 -2.837462 -77.211268 2.000000 + MO| 38 -2.837461 -77.211246 2.000000 + MO| 39 -2.837452 -77.210992 2.000000 + MO| 40 -2.837452 -77.210992 2.000000 + MO| 41 -2.837444 -77.210787 2.000000 + MO| 42 -2.837441 -77.210702 2.000000 + MO| 43 -2.837441 -77.210702 2.000000 + MO| 44 -2.837427 -77.210306 2.000000 + MO| 45 -2.837427 -77.210306 2.000000 + MO| 46 -2.837410 -77.209848 2.000000 + MO| 47 -2.837409 -77.209820 2.000000 + MO| 48 -2.837409 -77.209820 2.000000 + MO| 49 -2.837402 -77.209640 2.000000 + MO| 50 -2.837400 -77.209584 2.000000 + MO| 51 -2.837400 -77.209583 2.000000 + MO| 52 -2.837400 -77.209575 2.000000 + MO| 53 -2.837394 -77.209410 2.000000 + MO| 54 -2.837394 -77.209410 2.000000 + MO| 55 -2.837392 -77.209368 2.000000 + MO| 56 -2.837392 -77.209368 2.000000 + MO| 57 -2.837389 -77.209285 2.000000 + MO| 58 -2.837387 -77.209220 2.000000 + MO| 59 -2.837378 -77.208988 2.000000 + MO| 60 -2.837378 -77.208988 2.000000 + MO| 61 -2.837370 -77.208770 2.000000 + MO| 62 -2.837366 -77.208657 2.000000 + MO| 63 -2.837360 -77.208504 2.000000 + MO| 64 -2.837360 -77.208504 2.000000 + MO| 65 -2.837360 -77.208479 2.000000 + MO| 66 -2.837351 -77.208235 2.000000 + MO| 67 -2.837351 -77.208235 2.000000 + MO| 68 -2.837343 -77.208023 2.000000 + MO| 69 -2.837343 -77.208023 2.000000 + MO| 70 -2.837334 -77.207785 2.000000 + MO| 71 -2.837334 -77.207785 2.000000 + MO| 72 -2.837333 -77.207765 2.000000 + MO| 73 -2.837332 -77.207735 2.000000 + MO| 74 -2.837330 -77.207676 2.000000 + MO| 75 -2.837330 -77.207676 2.000000 + MO| 76 -2.837329 -77.207660 2.000000 + MO| 77 -2.837329 -77.207660 2.000000 + MO| 78 -2.837327 -77.207603 2.000000 + MO| 79 -2.837326 -77.207575 2.000000 + MO| 80 -2.837326 -77.207575 2.000000 + MO| 81 -2.837326 -77.207564 2.000000 + MO| 82 -2.837317 -77.207322 2.000000 + MO| 83 -2.837313 -77.207224 2.000000 + MO| 84 -2.837313 -77.207224 2.000000 + MO| 85 -2.837309 -77.207111 2.000000 + MO| 86 -2.837309 -77.207111 2.000000 + MO| 87 -2.837309 -77.207094 2.000000 + MO| 88 -2.837305 -77.207005 2.000000 + MO| 89 -2.837304 -77.206958 2.000000 + MO| 90 -2.837303 -77.206949 2.000000 + MO| 91 -2.837303 -77.206949 2.000000 + MO| 92 -2.837296 -77.206755 2.000000 + MO| 93 -2.837291 -77.206607 2.000000 + MO| 94 -2.837291 -77.206607 2.000000 + MO| 95 -2.837288 -77.206522 2.000000 + MO| 96 -2.837285 -77.206451 2.000000 + MO| 97 -2.837285 -77.206451 2.000000 + MO| 98 -2.837285 -77.206440 2.000000 + MO| 99 -2.837285 -77.206440 2.000000 + MO| 100 -2.837283 -77.206383 2.000000 + MO| 101 -2.837282 -77.206378 2.000000 + MO| 102 -2.837280 -77.206318 2.000000 + MO| 103 -2.837280 -77.206318 2.000000 + MO| 104 -2.837278 -77.206254 2.000000 + MO| 105 -2.837278 -77.206254 2.000000 + MO| 106 -2.837276 -77.206205 2.000000 + MO| 107 -2.837276 -77.206205 2.000000 + MO| 108 -2.837276 -77.206194 2.000000 + MO| 109 -2.837274 -77.206160 2.000000 + MO| 110 -2.837268 -77.205985 2.000000 + MO| 111 -2.837268 -77.205985 2.000000 + MO| 112 -2.837262 -77.205838 2.000000 + MO| 113 -2.837262 -77.205838 2.000000 + MO| 114 -2.837261 -77.205810 2.000000 + MO| 115 -2.837260 -77.205781 2.000000 + MO| 116 -2.837258 -77.205720 2.000000 + MO| 117 -2.837258 -77.205720 2.000000 + MO| 118 -2.837255 -77.205637 2.000000 + MO| 119 -2.837255 -77.205637 2.000000 + MO| 120 -2.837252 -77.205543 2.000000 + MO| 121 -2.837249 -77.205484 2.000000 + MO| 122 -2.837246 -77.205388 2.000000 + MO| 123 -2.837246 -77.205388 2.000000 + MO| 124 -2.837244 -77.205342 2.000000 + MO| 125 -2.837243 -77.205314 2.000000 + MO| 126 -2.837240 -77.205220 2.000000 + MO| 127 -2.837240 -77.205220 2.000000 + MO| 128 -2.837237 -77.205142 2.000000 + MO| 129 -2.837237 -77.205142 2.000000 + MO| 130 -2.837229 -77.204924 2.000000 + MO| 131 -2.837224 -77.204804 2.000000 + MO| 132 -2.837224 -77.204804 2.000000 + MO| 133 -2.837213 -77.204489 2.000000 + MO| 134 -2.837213 -77.204479 2.000000 + MO| 135 -2.837213 -77.204479 2.000000 + MO| 136 -2.837160 -77.203049 2.000000 + MO| 137 -2.837160 -77.203049 2.000000 + MO| 138 -2.837160 -77.203040 2.000000 + MO| 139 -2.836394 -77.182208 2.000000 + MO| 140 -2.836394 -77.182208 2.000000 + MO| 141 -2.836393 -77.182180 2.000000 + MO| 142 -2.836319 -77.180158 2.000000 + MO| 143 -2.836316 -77.180082 2.000000 + MO| 144 -2.836316 -77.180082 2.000000 + MO| 145 -1.545715 -42.061035 2.000000 + MO| 146 -1.545715 -42.061035 2.000000 + MO| 147 -1.544755 -42.034914 2.000000 + MO| 148 -1.544462 -42.026935 2.000000 + MO| 149 -1.544452 -42.026687 2.000000 + MO| 150 -1.544452 -42.026687 2.000000 + MO| 151 -1.544263 -42.021534 2.000000 + MO| 152 -1.544254 -42.021299 2.000000 + MO| 153 -1.544254 -42.021298 2.000000 + MO| 154 -1.544222 -42.020414 2.000000 + MO| 155 -1.544216 -42.020268 2.000000 + MO| 156 -1.544216 -42.020268 2.000000 + MO| 157 -1.544189 -42.019518 2.000000 + MO| 158 -1.544189 -42.019518 2.000000 + MO| 159 -1.544144 -42.018287 2.000000 + MO| 160 -1.544113 -42.017445 2.000000 + MO| 161 -1.544100 -42.017093 2.000000 + MO| 162 -1.544100 -42.017093 2.000000 + MO| 163 -1.544068 -42.016230 2.000000 + MO| 164 -1.544026 -42.015078 2.000000 + MO| 165 -1.544026 -42.015078 2.000000 + MO| 166 -1.543916 -42.012083 2.000000 + MO| 167 -1.543903 -42.011748 2.000000 + MO| 168 -1.543903 -42.011748 2.000000 + MO| 169 -1.543887 -42.011310 2.000000 + MO| 170 -1.543887 -42.011310 2.000000 + MO| 171 -1.543789 -42.008636 2.000000 + MO| 172 -1.543775 -42.008252 2.000000 + MO| 173 -1.543738 -42.007243 2.000000 + MO| 174 -1.543738 -42.007243 2.000000 + MO| 175 -1.543634 -42.004407 2.000000 + MO| 176 -1.543606 -42.003659 2.000000 + MO| 177 -1.543606 -42.003659 2.000000 + MO| 178 -1.543574 -42.002786 2.000000 + MO| 179 -1.543548 -42.002087 2.000000 + MO| 180 -1.543548 -42.002087 2.000000 + MO| 181 -1.543512 -42.001104 2.000000 + MO| 182 -1.543512 -42.001104 2.000000 + MO| 183 -1.543471 -41.999986 2.000000 + MO| 184 -1.543451 -41.999438 2.000000 + MO| 185 -1.543451 -41.999438 2.000000 + MO| 186 -1.543450 -41.999407 2.000000 + MO| 187 -1.543438 -41.999088 2.000000 + MO| 188 -1.543379 -41.997470 2.000000 + MO| 189 -1.543379 -41.997470 2.000000 + MO| 190 -1.543347 -41.996621 2.000000 + MO| 191 -1.543343 -41.996505 2.000000 + MO| 192 -1.543343 -41.996505 2.000000 + MO| 193 -1.543297 -41.995257 2.000000 + MO| 194 -1.543296 -41.995233 2.000000 + MO| 195 -1.543296 -41.995233 2.000000 + MO| 196 -1.543227 -41.993346 2.000000 + MO| 197 -1.543227 -41.993346 2.000000 + MO| 198 -1.543205 -41.992743 2.000000 + MO| 199 -1.543205 -41.992738 2.000000 + MO| 200 -1.543204 -41.992725 2.000000 + MO| 201 -1.543204 -41.992725 2.000000 + MO| 202 -1.543197 -41.992537 2.000000 + MO| 203 -1.543197 -41.992537 2.000000 + MO| 204 -1.543174 -41.991897 2.000000 + MO| 205 -1.543160 -41.991523 2.000000 + MO| 206 -1.543160 -41.991523 2.000000 + MO| 207 -1.543131 -41.990739 2.000000 + MO| 208 -1.543125 -41.990571 2.000000 + MO| 209 -1.543125 -41.990571 2.000000 + MO| 210 -1.543118 -41.990369 2.000000 + MO| 211 -1.543083 -41.989414 2.000000 + MO| 212 -1.543083 -41.989414 2.000000 + MO| 213 -1.542871 -41.983665 2.000000 + MO| 214 -1.542825 -41.982391 2.000000 + MO| 215 -1.542825 -41.982391 2.000000 + MO| 216 -1.542744 -41.980186 2.000000 + MO| 217 -1.542717 -41.979469 2.000000 + MO| 218 -1.542661 -41.977940 2.000000 + MO| 219 -1.542661 -41.977940 2.000000 + MO| 220 -1.542650 -41.977650 2.000000 + MO| 221 -1.542645 -41.977495 2.000000 + MO| 222 -1.542641 -41.977394 2.000000 + MO| 223 -1.542641 -41.977394 2.000000 + MO| 224 -1.542638 -41.977313 2.000000 + MO| 225 -1.542638 -41.977313 2.000000 + MO| 226 -1.542634 -41.977201 2.000000 + MO| 227 -1.542624 -41.976929 2.000000 + MO| 228 -1.542624 -41.976929 2.000000 + MO| 229 -1.542601 -41.976321 2.000000 + MO| 230 -1.542513 -41.973909 2.000000 + MO| 231 -1.542464 -41.972568 2.000000 + MO| 232 -1.542464 -41.972568 2.000000 + MO| 233 -1.542017 -41.960408 2.000000 + MO| 234 -1.542017 -41.960408 2.000000 + MO| 235 -1.542004 -41.960073 2.000000 + MO| 236 -1.541874 -41.956532 2.000000 + MO| 237 -1.541874 -41.956532 2.000000 + MO| 238 -1.541812 -41.954836 2.000000 + MO| 239 -1.541793 -41.954324 2.000000 + MO| 240 -1.541793 -41.954324 2.000000 + MO| 241 -1.541788 -41.954174 2.000000 + MO| 242 -1.541783 -41.954052 2.000000 + MO| 243 -1.541768 -41.953653 2.000000 + MO| 244 -1.541768 -41.953653 2.000000 + MO| 245 -1.541645 -41.950297 2.000000 + MO| 246 -1.541630 -41.949886 2.000000 + MO| 247 -1.541630 -41.949886 2.000000 + MO| 248 -1.541455 -41.945121 2.000000 + MO| 249 -1.541455 -41.945121 2.000000 + MO| 250 -1.541439 -41.944677 2.000000 + MO| 251 -1.541346 -41.942167 2.000000 + MO| 252 -1.541346 -41.942167 2.000000 + MO| 253 -1.541313 -41.941270 2.000000 + MO| 254 -1.541069 -41.934629 2.000000 + MO| 255 -1.541036 -41.933718 2.000000 + MO| 256 -1.541036 -41.933718 2.000000 + MO| 257 -1.540955 -41.931517 2.000000 + MO| 258 -1.540944 -41.931223 2.000000 + MO| 259 -1.540944 -41.931223 2.000000 + MO| 260 -1.540931 -41.930869 2.000000 + MO| 261 -1.540929 -41.930798 2.000000 + MO| 262 -1.540924 -41.930673 2.000000 + MO| 263 -1.540924 -41.930673 2.000000 + MO| 264 -1.540913 -41.930379 2.000000 + MO| 265 -1.540913 -41.930379 2.000000 + MO| 266 -1.540871 -41.929231 2.000000 + MO| 267 -1.540855 -41.928808 2.000000 + MO| 268 -1.540855 -41.928808 2.000000 + MO| 269 -1.540798 -41.927255 2.000000 + MO| 270 -1.540798 -41.927255 2.000000 + MO| 271 -1.540792 -41.927077 2.000000 + MO| 272 -1.540719 -41.925097 2.000000 + MO| 273 -1.540719 -41.925097 2.000000 + MO| 274 -1.540719 -41.925084 2.000000 + MO| 275 -1.540710 -41.924842 2.000000 + MO| 276 -1.540691 -41.924334 2.000000 + MO| 277 -1.540674 -41.923859 2.000000 + MO| 278 -1.540674 -41.923859 2.000000 + MO| 279 -1.540601 -41.921886 2.000000 + MO| 280 -1.540597 -41.921763 2.000000 + MO| 281 -1.540597 -41.921763 2.000000 + MO| 282 -1.540552 -41.920538 2.000000 + MO| 283 -1.540537 -41.920156 2.000000 + MO| 284 -1.540537 -41.920156 2.000000 + MO| 285 -1.540511 -41.919447 2.000000 + MO| 286 -1.540511 -41.919447 2.000000 + MO| 287 -1.540495 -41.918994 2.000000 + MO| 288 -1.540459 -41.918028 2.000000 + MO| 289 -1.540459 -41.918027 2.000000 + MO| 290 -1.540452 -41.917843 2.000000 + MO| 291 -1.540398 -41.916349 2.000000 + MO| 292 -1.540394 -41.916260 2.000000 + MO| 293 -1.540394 -41.916260 2.000000 + MO| 294 -1.540349 -41.915031 2.000000 + MO| 295 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2.000000 + MO| 1798 -0.142045 -3.865243 2.000000 + MO| 1799 -0.142045 -3.865243 2.000000 + MO| 1800 -0.140577 -3.825308 2.000000 + MO| 1801 -0.140340 -3.818856 2.000000 + MO| 1802 -0.140340 -3.818856 2.000000 + MO| 1803 -0.139636 -3.799701 2.000000 + MO| 1804 -0.139628 -3.799461 2.000000 + MO| 1805 -0.139628 -3.799461 2.000000 + MO| 1806 -0.139626 -3.799405 2.000000 + MO| 1807 -0.139619 -3.799229 2.000000 + MO| 1808 -0.139619 -3.799228 2.000000 + MO| 1809 -0.139566 -3.797772 2.000000 + MO| 1810 -0.139185 -3.787411 2.000000 + MO| 1811 -0.139185 -3.787411 2.000000 + MO| 1812 -0.136618 -3.717565 2.000000 + MO| 1813 -0.136618 -3.717565 2.000000 + MO| 1814 -0.136561 -3.716018 2.000000 + MO| 1815 -0.136561 -3.716018 2.000000 + MO| 1816 -0.136557 -3.715896 2.000000 + MO| 1817 -0.136520 -3.714888 2.000000 + MO| 1818 -0.136322 -3.709514 2.000000 + MO| 1819 -0.136211 -3.706485 2.000000 + MO| 1820 -0.136211 -3.706485 2.000000 + MO| 1821 -0.135925 -3.698715 2.000000 + MO| 1822 -0.135894 -3.697864 2.000000 + MO| 1823 -0.135875 -3.697335 2.000000 + MO| 1824 -0.135875 -3.697335 2.000000 + MO| 1825 -0.135856 -3.696833 2.000000 + MO| 1826 -0.135856 -3.696833 2.000000 + MO| 1827 -0.135842 -3.696444 2.000000 + MO| 1828 -0.135554 -3.688615 2.000000 + MO| 1829 -0.135554 -3.688615 2.000000 + MO| 1830 -0.135311 -3.682008 2.000000 + MO| 1831 -0.135311 -3.682008 2.000000 + MO| 1832 -0.135282 -3.681214 2.000000 + MO| 1833 -0.135253 -3.680418 2.000000 + MO| 1834 -0.134775 -3.667419 2.000000 + MO| 1835 -0.134775 -3.667419 2.000000 + MO| 1836 -0.133754 -3.639621 2.000000 + MO| 1837 -0.133754 -3.639621 2.000000 + MO| 1838 -0.133742 -3.639307 2.000000 + MO| 1839 -0.133655 -3.636938 2.000000 + MO| 1840 -0.133527 -3.633461 2.000000 + MO| 1841 -0.133527 -3.633461 2.000000 + MO| 1842 -0.131439 -3.576642 2.000000 + MO| 1843 -0.130836 -3.560221 2.000000 + MO| 1844 -0.130836 -3.560221 2.000000 + MO| 1845 -0.130563 -3.552797 2.000000 + MO| 1846 -0.130365 -3.547422 2.000000 + MO| 1847 -0.130365 -3.547422 2.000000 + MO| 1848 -0.129837 -3.533036 2.000000 + MO| 1849 -0.129837 -3.533036 2.000000 + MO| 1850 -0.129825 -3.532704 2.000000 + MO| 1851 -0.129751 -3.530693 2.000000 + MO| 1852 -0.129751 -3.530693 2.000000 + MO| 1853 -0.129744 -3.530502 2.000000 + MO| 1854 -0.128570 -3.498571 2.000000 + MO| 1855 -0.125283 -3.409131 2.000000 + MO| 1856 -0.124942 -3.399857 2.000000 + MO| 1857 -0.124942 -3.399857 2.000000 + MO| 1858 -0.124597 -3.390465 2.000000 + MO| 1859 -0.124597 -3.390448 2.000000 + MO| 1860 -0.124576 -3.389882 2.000000 + MO| 1861 -0.124576 -3.389882 2.000000 + MO| 1862 -0.124573 -3.389812 2.000000 + MO| 1863 -0.124573 -3.389812 2.000000 + MO| 1864 -0.124556 -3.389343 2.000000 + MO| 1865 -0.124270 -3.381572 2.000000 + MO| 1866 -0.124270 -3.381572 2.000000 + MO| 1867 -0.121593 -3.308714 2.000000 + MO| 1868 -0.116506 -3.170292 2.000000 + MO| 1869 -0.116506 -3.170292 2.000000 + MO| 1870 -0.076138 -2.071834 0.000000 + MO| 1871 -0.076138 -2.071833 0.000000 + MO| 1872 -0.059065 -1.607246 0.000000 + MO| 1873 -0.059065 -1.607246 0.000000 + MO| 1874 -0.054387 -1.479956 0.000000 + MO| 1875 -0.054387 -1.479956 0.000000 + MO| 1876 -0.054361 -1.479239 0.000000 + MO| 1877 -0.054087 -1.471777 0.000000 + MO| 1878 -0.053975 -1.468748 0.000000 + MO| 1879 -0.053975 -1.468748 0.000000 + MO| 1880 -0.049113 -1.336423 0.000000 + MO| 1881 -0.049084 -1.335653 0.000000 + MO| 1882 -0.049084 -1.335652 0.000000 + MO| 1883 -0.049084 -1.335651 0.000000 + MO| 1884 -0.049068 -1.335217 0.000000 + MO| 1885 -0.049064 -1.335089 0.000000 + MO| 1886 -0.049064 -1.335088 0.000000 + MO| 1887 -0.049062 -1.335046 0.000000 + MO| 1888 -0.049061 -1.335010 0.000000 + MO| 1889 -0.049061 -1.335009 0.000000 + MO| 1890 -0.049057 -1.334919 0.000000 + MO| 1891 -0.049047 -1.334646 0.000000 + MO| 1892 -0.049047 -1.334645 0.000000 + MO| 1893 -0.049037 -1.334362 0.000000 + MO| 1894 -0.049037 -1.334352 0.000000 + MO| 1895 -0.049036 -1.334351 0.000000 + MO| 1896 -0.048994 -1.333182 0.000000 + MO| 1897 -0.048994 -1.333181 0.000000 + MO| 1898 -0.048962 -1.332315 0.000000 + MO| 1899 -0.048962 -1.332314 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116506 a.u. -3.170292 eV + MO| Band gap: 0.040368 a.u. 1.098459 eV + + 13 Broy./Diag. 0.40E+00 11.1 0.00016747 -12545.8620047357 -8.51E-02 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 13 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838269 -77.233228 2.000000 + MO| 2 -2.838226 -77.232064 2.000000 + MO| 3 -2.838226 -77.232064 2.000000 + MO| 4 -2.838082 -77.228137 2.000000 + MO| 5 -2.838012 -77.226233 2.000000 + MO| 6 -2.838012 -77.226233 2.000000 + MO| 7 -2.837573 -77.214298 2.000000 + MO| 8 -2.837573 -77.214298 2.000000 + MO| 9 -2.837573 -77.214287 2.000000 + MO| 10 -2.837485 -77.211886 2.000000 + MO| 11 -2.837484 -77.211878 2.000000 + MO| 12 -2.837484 -77.211878 2.000000 + MO| 13 -2.837426 -77.210294 2.000000 + MO| 14 -2.837408 -77.209805 2.000000 + MO| 15 -2.837408 -77.209805 2.000000 + MO| 16 -2.837387 -77.209220 2.000000 + MO| 17 -2.837385 -77.209184 2.000000 + MO| 18 -2.837385 -77.209184 2.000000 + MO| 19 -2.837373 -77.208851 2.000000 + MO| 20 -2.837356 -77.208384 2.000000 + MO| 21 -2.837350 -77.208212 2.000000 + MO| 22 -2.837350 -77.208212 2.000000 + MO| 23 -2.837343 -77.208019 2.000000 + MO| 24 -2.837340 -77.207950 2.000000 + MO| 25 -2.837340 -77.207950 2.000000 + MO| 26 -2.837331 -77.207706 2.000000 + MO| 27 -2.837331 -77.207706 2.000000 + MO| 28 -2.837313 -77.207226 2.000000 + MO| 29 -2.837305 -77.207007 2.000000 + MO| 30 -2.837305 -77.207007 2.000000 + MO| 31 -2.837287 -77.206517 2.000000 + MO| 32 -2.837285 -77.206446 2.000000 + MO| 33 -2.837285 -77.206444 2.000000 + MO| 34 -2.837285 -77.206444 2.000000 + MO| 35 -2.837281 -77.206353 2.000000 + MO| 36 -2.837281 -77.206352 2.000000 + MO| 37 -2.837273 -77.206113 2.000000 + MO| 38 -2.837271 -77.206071 2.000000 + MO| 39 -2.837262 -77.205815 2.000000 + MO| 40 -2.837262 -77.205815 2.000000 + MO| 41 -2.837254 -77.205616 2.000000 + MO| 42 -2.837251 -77.205514 2.000000 + MO| 43 -2.837251 -77.205514 2.000000 + MO| 44 -2.837237 -77.205133 2.000000 + MO| 45 -2.837237 -77.205133 2.000000 + MO| 46 -2.837219 -77.204659 2.000000 + MO| 47 -2.837219 -77.204646 2.000000 + MO| 48 -2.837219 -77.204646 2.000000 + MO| 49 -2.837213 -77.204490 2.000000 + MO| 50 -2.837211 -77.204448 2.000000 + MO| 51 -2.837211 -77.204438 2.000000 + MO| 52 -2.837211 -77.204438 2.000000 + MO| 53 -2.837205 -77.204266 2.000000 + MO| 54 -2.837205 -77.204266 2.000000 + MO| 55 -2.837202 -77.204187 2.000000 + MO| 56 -2.837202 -77.204187 2.000000 + MO| 57 -2.837198 -77.204090 2.000000 + MO| 58 -2.837196 -77.204043 2.000000 + MO| 59 -2.837189 -77.203830 2.000000 + MO| 60 -2.837189 -77.203830 2.000000 + MO| 61 -2.837181 -77.203611 2.000000 + MO| 62 -2.837175 -77.203468 2.000000 + MO| 63 -2.837170 -77.203320 2.000000 + MO| 64 -2.837170 -77.203320 2.000000 + MO| 65 -2.837170 -77.203314 2.000000 + MO| 66 -2.837161 -77.203064 2.000000 + MO| 67 -2.837161 -77.203064 2.000000 + MO| 68 -2.837152 -77.202842 2.000000 + MO| 69 -2.837152 -77.202842 2.000000 + MO| 70 -2.837145 -77.202628 2.000000 + MO| 71 -2.837144 -77.202626 2.000000 + MO| 72 -2.837144 -77.202626 2.000000 + MO| 73 -2.837144 -77.202609 2.000000 + MO| 74 -2.837141 -77.202544 2.000000 + MO| 75 -2.837141 -77.202544 2.000000 + MO| 76 -2.837140 -77.202500 2.000000 + MO| 77 -2.837140 -77.202500 2.000000 + MO| 78 -2.837137 -77.202434 2.000000 + MO| 79 -2.837137 -77.202418 2.000000 + MO| 80 -2.837137 -77.202418 2.000000 + MO| 81 -2.837137 -77.202418 2.000000 + MO| 82 -2.837127 -77.202157 2.000000 + MO| 83 -2.837124 -77.202075 2.000000 + MO| 84 -2.837124 -77.202075 2.000000 + MO| 85 -2.837120 -77.201963 2.000000 + MO| 86 -2.837120 -77.201963 2.000000 + MO| 87 -2.837118 -77.201913 2.000000 + MO| 88 -2.837116 -77.201842 2.000000 + MO| 89 -2.837115 -77.201820 2.000000 + MO| 90 -2.837115 -77.201818 2.000000 + MO| 91 -2.837115 -77.201818 2.000000 + MO| 92 -2.837106 -77.201582 2.000000 + MO| 93 -2.837100 -77.201415 2.000000 + MO| 94 -2.837100 -77.201415 2.000000 + MO| 95 -2.837098 -77.201359 2.000000 + MO| 96 -2.837097 -77.201335 2.000000 + MO| 97 -2.837097 -77.201335 2.000000 + MO| 98 -2.837096 -77.201307 2.000000 + MO| 99 -2.837096 -77.201307 2.000000 + MO| 100 -2.837095 -77.201269 2.000000 + MO| 101 -2.837095 -77.201269 2.000000 + MO| 102 -2.837091 -77.201168 2.000000 + MO| 103 -2.837091 -77.201168 2.000000 + MO| 104 -2.837090 -77.201149 2.000000 + MO| 105 -2.837090 -77.201149 2.000000 + MO| 106 -2.837087 -77.201062 2.000000 + MO| 107 -2.837086 -77.201039 2.000000 + MO| 108 -2.837086 -77.201039 2.000000 + MO| 109 -2.837086 -77.201023 2.000000 + MO| 110 -2.837077 -77.200791 2.000000 + MO| 111 -2.837077 -77.200791 2.000000 + MO| 112 -2.837074 -77.200703 2.000000 + MO| 113 -2.837074 -77.200703 2.000000 + MO| 114 -2.837072 -77.200668 2.000000 + MO| 115 -2.837070 -77.200606 2.000000 + MO| 116 -2.837070 -77.200606 2.000000 + MO| 117 -2.837069 -77.200572 2.000000 + MO| 118 -2.837064 -77.200438 2.000000 + MO| 119 -2.837064 -77.200438 2.000000 + MO| 120 -2.837063 -77.200401 2.000000 + MO| 121 -2.837059 -77.200309 2.000000 + MO| 122 -2.837055 -77.200200 2.000000 + MO| 123 -2.837055 -77.200200 2.000000 + MO| 124 -2.837053 -77.200144 2.000000 + MO| 125 -2.837051 -77.200094 2.000000 + MO| 126 -2.837048 -77.200003 2.000000 + MO| 127 -2.837048 -77.200003 2.000000 + MO| 128 -2.837046 -77.199957 2.000000 + MO| 129 -2.837046 -77.199957 2.000000 + MO| 130 -2.837038 -77.199718 2.000000 + MO| 131 -2.837035 -77.199645 2.000000 + MO| 132 -2.837035 -77.199645 2.000000 + MO| 133 -2.837018 -77.199194 2.000000 + MO| 134 -2.837018 -77.199192 2.000000 + MO| 135 -2.837018 -77.199192 2.000000 + MO| 136 -2.836958 -77.197566 2.000000 + MO| 137 -2.836958 -77.197566 2.000000 + MO| 138 -2.836958 -77.197557 2.000000 + MO| 139 -2.836203 -77.177018 2.000000 + MO| 140 -2.836203 -77.177018 2.000000 + MO| 141 -2.836202 -77.176990 2.000000 + MO| 142 -2.836128 -77.174970 2.000000 + MO| 143 -2.836125 -77.174895 2.000000 + MO| 144 -2.836125 -77.174895 2.000000 + MO| 145 -1.545505 -42.055330 2.000000 + MO| 146 -1.545505 -42.055330 2.000000 + MO| 147 -1.544549 -42.029319 2.000000 + MO| 148 -1.544270 -42.021733 2.000000 + MO| 149 -1.544261 -42.021488 2.000000 + MO| 150 -1.544261 -42.021488 2.000000 + MO| 151 -1.544070 -42.016292 2.000000 + MO| 152 -1.544061 -42.016047 2.000000 + MO| 153 -1.544061 -42.016047 2.000000 + MO| 154 -1.544031 -42.015216 2.000000 + MO| 155 -1.544026 -42.015072 2.000000 + MO| 156 -1.544026 -42.015071 2.000000 + MO| 157 -1.543997 -42.014294 2.000000 + MO| 158 -1.543997 -42.014294 2.000000 + MO| 159 -1.543950 -42.013023 2.000000 + MO| 160 -1.543922 -42.012241 2.000000 + MO| 161 -1.543909 -42.011887 2.000000 + MO| 162 -1.543909 -42.011887 2.000000 + MO| 163 -1.543876 -42.011012 2.000000 + MO| 164 -1.543834 -42.009850 2.000000 + MO| 165 -1.543834 -42.009849 2.000000 + MO| 166 -1.543722 -42.006822 2.000000 + MO| 167 -1.543710 -42.006485 2.000000 + MO| 168 -1.543710 -42.006485 2.000000 + MO| 169 -1.543695 -42.006079 2.000000 + MO| 170 -1.543695 -42.006079 2.000000 + MO| 171 -1.543597 -42.003413 2.000000 + MO| 172 -1.543582 -42.003007 2.000000 + MO| 173 -1.543544 -42.001981 2.000000 + MO| 174 -1.543544 -42.001980 2.000000 + MO| 175 -1.543441 -41.999160 2.000000 + MO| 176 -1.543414 -41.998432 2.000000 + MO| 177 -1.543414 -41.998432 2.000000 + MO| 178 -1.543381 -41.997530 2.000000 + MO| 179 -1.543356 -41.996842 2.000000 + MO| 180 -1.543356 -41.996842 2.000000 + MO| 181 -1.543320 -41.995886 2.000000 + MO| 182 -1.543320 -41.995886 2.000000 + MO| 183 -1.543280 -41.994789 2.000000 + MO| 184 -1.543260 -41.994235 2.000000 + MO| 185 -1.543260 -41.994235 2.000000 + MO| 186 -1.543258 -41.994184 2.000000 + MO| 187 -1.543247 -41.993880 2.000000 + MO| 188 -1.543187 -41.992256 2.000000 + MO| 189 -1.543187 -41.992256 2.000000 + MO| 190 -1.543155 -41.991387 2.000000 + MO| 191 -1.543151 -41.991266 2.000000 + MO| 192 -1.543151 -41.991266 2.000000 + MO| 193 -1.543104 -41.989984 2.000000 + MO| 194 -1.543103 -41.989977 2.000000 + MO| 195 -1.543103 -41.989977 2.000000 + MO| 196 -1.543033 -41.988076 2.000000 + MO| 197 -1.543033 -41.988076 2.000000 + MO| 198 -1.543015 -41.987578 2.000000 + MO| 199 -1.543015 -41.987575 2.000000 + MO| 200 -1.543013 -41.987516 2.000000 + MO| 201 -1.543013 -41.987516 2.000000 + MO| 202 -1.543007 -41.987346 2.000000 + MO| 203 -1.543007 -41.987346 2.000000 + MO| 204 -1.542980 -41.986634 2.000000 + MO| 205 -1.542968 -41.986286 2.000000 + MO| 206 -1.542968 -41.986286 2.000000 + MO| 207 -1.542939 -41.985517 2.000000 + MO| 208 -1.542934 -41.985359 2.000000 + MO| 209 -1.542934 -41.985359 2.000000 + MO| 210 -1.542926 -41.985162 2.000000 + MO| 211 -1.542890 -41.984177 2.000000 + MO| 212 -1.542890 -41.984177 2.000000 + MO| 213 -1.542680 -41.978452 2.000000 + MO| 214 -1.542631 -41.977130 2.000000 + MO| 215 -1.542631 -41.977130 2.000000 + MO| 216 -1.542551 -41.974950 2.000000 + MO| 217 -1.542526 -41.974262 2.000000 + MO| 218 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2.000000 + MO| 1771 -0.145725 -3.965385 2.000000 + MO| 1772 -0.145722 -3.965288 2.000000 + MO| 1773 -0.145722 -3.965288 2.000000 + MO| 1774 -0.145275 -3.953140 2.000000 + MO| 1775 -0.145275 -3.953140 2.000000 + MO| 1776 -0.143354 -3.900870 2.000000 + MO| 1777 -0.143354 -3.900870 2.000000 + MO| 1778 -0.143248 -3.897990 2.000000 + MO| 1779 -0.143141 -3.895064 2.000000 + MO| 1780 -0.143128 -3.894719 2.000000 + MO| 1781 -0.143128 -3.894719 2.000000 + MO| 1782 -0.143126 -3.894661 2.000000 + MO| 1783 -0.143126 -3.894661 2.000000 + MO| 1784 -0.143126 -3.894645 2.000000 + MO| 1785 -0.143122 -3.894560 2.000000 + MO| 1786 -0.143031 -3.892068 2.000000 + MO| 1787 -0.143031 -3.892068 2.000000 + MO| 1788 -0.142740 -3.884149 2.000000 + MO| 1789 -0.142740 -3.884149 2.000000 + MO| 1790 -0.142631 -3.881195 2.000000 + MO| 1791 -0.142584 -3.879900 2.000000 + MO| 1792 -0.142580 -3.879790 2.000000 + MO| 1793 -0.142525 -3.878315 2.000000 + MO| 1794 -0.142525 -3.878315 2.000000 + MO| 1795 -0.142519 -3.878131 2.000000 + MO| 1796 -0.142519 -3.878131 2.000000 + MO| 1797 -0.142514 -3.878004 2.000000 + MO| 1798 -0.141852 -3.859995 2.000000 + MO| 1799 -0.141852 -3.859995 2.000000 + MO| 1800 -0.140385 -3.820071 2.000000 + MO| 1801 -0.140148 -3.813629 2.000000 + MO| 1802 -0.140148 -3.813629 2.000000 + MO| 1803 -0.139446 -3.794512 2.000000 + MO| 1804 -0.139437 -3.794271 2.000000 + MO| 1805 -0.139437 -3.794271 2.000000 + MO| 1806 -0.139435 -3.794217 2.000000 + MO| 1807 -0.139428 -3.794039 2.000000 + MO| 1808 -0.139428 -3.794039 2.000000 + MO| 1809 -0.139374 -3.792551 2.000000 + MO| 1810 -0.138993 -3.782187 2.000000 + MO| 1811 -0.138993 -3.782187 2.000000 + MO| 1812 -0.136428 -3.712391 2.000000 + MO| 1813 -0.136428 -3.712391 2.000000 + MO| 1814 -0.136372 -3.710876 2.000000 + MO| 1815 -0.136372 -3.710876 2.000000 + MO| 1816 -0.136368 -3.710749 2.000000 + MO| 1817 -0.136330 -3.709735 2.000000 + MO| 1818 -0.136131 -3.704305 2.000000 + MO| 1819 -0.136020 -3.701299 2.000000 + MO| 1820 -0.136020 -3.701299 2.000000 + MO| 1821 -0.135733 -3.693496 2.000000 + MO| 1822 -0.135702 -3.692650 2.000000 + MO| 1823 -0.135683 -3.692114 2.000000 + MO| 1824 -0.135683 -3.692114 2.000000 + MO| 1825 -0.135664 -3.691609 2.000000 + MO| 1826 -0.135664 -3.691609 2.000000 + MO| 1827 -0.135650 -3.691226 2.000000 + MO| 1828 -0.135363 -3.683420 2.000000 + MO| 1829 -0.135363 -3.683420 2.000000 + MO| 1830 -0.135120 -3.676796 2.000000 + MO| 1831 -0.135120 -3.676796 2.000000 + MO| 1832 -0.135090 -3.675992 2.000000 + MO| 1833 -0.135061 -3.675198 2.000000 + MO| 1834 -0.134582 -3.662172 2.000000 + MO| 1835 -0.134582 -3.662172 2.000000 + MO| 1836 -0.133565 -3.634494 2.000000 + MO| 1837 -0.133565 -3.634494 2.000000 + MO| 1838 -0.133554 -3.634182 2.000000 + MO| 1839 -0.133467 -3.631810 2.000000 + MO| 1840 -0.133338 -3.628321 2.000000 + MO| 1841 -0.133338 -3.628321 2.000000 + MO| 1842 -0.131247 -3.571424 2.000000 + MO| 1843 -0.130644 -3.555009 2.000000 + MO| 1844 -0.130644 -3.555009 2.000000 + MO| 1845 -0.130371 -3.547582 2.000000 + MO| 1846 -0.130174 -3.542202 2.000000 + MO| 1847 -0.130174 -3.542202 2.000000 + MO| 1848 -0.129650 -3.527961 2.000000 + MO| 1849 -0.129650 -3.527961 2.000000 + MO| 1850 -0.129639 -3.527654 2.000000 + MO| 1851 -0.129562 -3.525571 2.000000 + MO| 1852 -0.129562 -3.525571 2.000000 + MO| 1853 -0.129555 -3.525360 2.000000 + MO| 1854 -0.128383 -3.493492 2.000000 + MO| 1855 -0.125090 -3.403882 2.000000 + MO| 1856 -0.124749 -3.394593 2.000000 + MO| 1857 -0.124749 -3.394593 2.000000 + MO| 1858 -0.124406 -3.385249 2.000000 + MO| 1859 -0.124405 -3.385221 2.000000 + MO| 1860 -0.124385 -3.384687 2.000000 + MO| 1861 -0.124385 -3.384686 2.000000 + MO| 1862 -0.124383 -3.384620 2.000000 + MO| 1863 -0.124383 -3.384620 2.000000 + MO| 1864 -0.124364 -3.384113 2.000000 + MO| 1865 -0.124077 -3.376300 2.000000 + MO| 1866 -0.124077 -3.376300 2.000000 + MO| 1867 -0.121397 -3.303383 2.000000 + MO| 1868 -0.116314 -3.165053 2.000000 + MO| 1869 -0.116314 -3.165053 2.000000 + MO| 1870 -0.075936 -2.066323 0.000000 + MO| 1871 -0.075936 -2.066323 0.000000 + MO| 1872 -0.058875 -1.602080 0.000000 + MO| 1873 -0.058875 -1.602080 0.000000 + MO| 1874 -0.054198 -1.474806 0.000000 + MO| 1875 -0.054198 -1.474805 0.000000 + MO| 1876 -0.054172 -1.474085 0.000000 + MO| 1877 -0.053898 -1.466631 0.000000 + MO| 1878 -0.053786 -1.463605 0.000000 + MO| 1879 -0.053786 -1.463604 0.000000 + MO| 1880 -0.048923 -1.331270 0.000000 + MO| 1881 -0.048895 -1.330503 0.000000 + MO| 1882 -0.048895 -1.330500 0.000000 + MO| 1883 -0.048895 -1.330500 0.000000 + MO| 1884 -0.048879 -1.330065 0.000000 + MO| 1885 -0.048875 -1.329970 0.000000 + MO| 1886 -0.048875 -1.329969 0.000000 + MO| 1887 -0.048874 -1.329931 0.000000 + MO| 1888 -0.048872 -1.329887 0.000000 + MO| 1889 -0.048872 -1.329886 0.000000 + MO| 1890 -0.048869 -1.329801 0.000000 + MO| 1891 -0.048858 -1.329505 0.000000 + MO| 1892 -0.048858 -1.329505 0.000000 + MO| 1893 -0.048848 -1.329217 0.000000 + MO| 1894 -0.048848 -1.329213 0.000000 + MO| 1895 -0.048848 -1.329211 0.000000 + MO| 1896 -0.048804 -1.328020 0.000000 + MO| 1897 -0.048804 -1.328020 0.000000 + MO| 1898 -0.048772 -1.327150 0.000000 + MO| 1899 -0.048772 -1.327149 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116314 a.u. -3.165053 eV + MO| Band gap: 0.040378 a.u. 1.098730 eV + + 14 Broy./Diag. 0.40E+00 11.2 0.00055063 -12545.9442016322 -8.22E-02 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 14 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838205 -77.231473 2.000000 + MO| 2 -2.838161 -77.230289 2.000000 + MO| 3 -2.838161 -77.230289 2.000000 + MO| 4 -2.838019 -77.226418 2.000000 + MO| 5 -2.837950 -77.224534 2.000000 + MO| 6 -2.837950 -77.224534 2.000000 + MO| 7 -2.837518 -77.212803 2.000000 + MO| 8 -2.837518 -77.212803 2.000000 + MO| 9 -2.837518 -77.212792 2.000000 + MO| 10 -2.837430 -77.210403 2.000000 + MO| 11 -2.837430 -77.210396 2.000000 + MO| 12 -2.837430 -77.210396 2.000000 + MO| 13 -2.837360 -77.208495 2.000000 + MO| 14 -2.837343 -77.208033 2.000000 + MO| 15 -2.837343 -77.208033 2.000000 + MO| 16 -2.837320 -77.207413 2.000000 + MO| 17 -2.837320 -77.207402 2.000000 + MO| 18 -2.837320 -77.207402 2.000000 + MO| 19 -2.837308 -77.207089 2.000000 + MO| 20 -2.837291 -77.206625 2.000000 + MO| 21 -2.837284 -77.206425 2.000000 + MO| 22 -2.837284 -77.206425 2.000000 + MO| 23 -2.837276 -77.206211 2.000000 + MO| 24 -2.837275 -77.206176 2.000000 + MO| 25 -2.837275 -77.206176 2.000000 + MO| 26 -2.837266 -77.205935 2.000000 + MO| 27 -2.837266 -77.205935 2.000000 + MO| 28 -2.837249 -77.205481 2.000000 + MO| 29 -2.837241 -77.205259 2.000000 + MO| 30 -2.837241 -77.205259 2.000000 + MO| 31 -2.837222 -77.204750 2.000000 + MO| 32 -2.837219 -77.204662 2.000000 + MO| 33 -2.837219 -77.204662 2.000000 + MO| 34 -2.837219 -77.204659 2.000000 + MO| 35 -2.837216 -77.204561 2.000000 + MO| 36 -2.837216 -77.204561 2.000000 + MO| 37 -2.837207 -77.204333 2.000000 + MO| 38 -2.837207 -77.204322 2.000000 + MO| 39 -2.837197 -77.204062 2.000000 + MO| 40 -2.837197 -77.204062 2.000000 + MO| 41 -2.837189 -77.203849 2.000000 + MO| 42 -2.837187 -77.203773 2.000000 + MO| 43 -2.837187 -77.203773 2.000000 + MO| 44 -2.837172 -77.203371 2.000000 + MO| 45 -2.837172 -77.203371 2.000000 + MO| 46 -2.837155 -77.202925 2.000000 + MO| 47 -2.837154 -77.202885 2.000000 + MO| 48 -2.837154 -77.202885 2.000000 + MO| 49 -2.837148 -77.202715 2.000000 + MO| 50 -2.837145 -77.202654 2.000000 + MO| 51 -2.837145 -77.202654 2.000000 + MO| 52 -2.837145 -77.202647 2.000000 + MO| 53 -2.837139 -77.202480 2.000000 + MO| 54 -2.837139 -77.202480 2.000000 + MO| 55 -2.837138 -77.202439 2.000000 + MO| 56 -2.837138 -77.202439 2.000000 + MO| 57 -2.837134 -77.202355 2.000000 + MO| 58 -2.837132 -77.202285 2.000000 + MO| 59 -2.837124 -77.202063 2.000000 + MO| 60 -2.837124 -77.202063 2.000000 + MO| 61 -2.837116 -77.201839 2.000000 + MO| 62 -2.837111 -77.201721 2.000000 + MO| 63 -2.837106 -77.201577 2.000000 + MO| 64 -2.837106 -77.201577 2.000000 + MO| 65 -2.837105 -77.201549 2.000000 + MO| 66 -2.837096 -77.201305 2.000000 + MO| 67 -2.837096 -77.201304 2.000000 + MO| 68 -2.837088 -77.201089 2.000000 + MO| 69 -2.837088 -77.201089 2.000000 + MO| 70 -2.837080 -77.200860 2.000000 + MO| 71 -2.837080 -77.200859 2.000000 + MO| 72 -2.837079 -77.200838 2.000000 + MO| 73 -2.837078 -77.200809 2.000000 + MO| 74 -2.837075 -77.200749 2.000000 + MO| 75 -2.837075 -77.200749 2.000000 + MO| 76 -2.837075 -77.200731 2.000000 + MO| 77 -2.837075 -77.200731 2.000000 + MO| 78 -2.837073 -77.200672 2.000000 + MO| 79 -2.837072 -77.200646 2.000000 + MO| 80 -2.837072 -77.200646 2.000000 + MO| 81 -2.837071 -77.200639 2.000000 + MO| 82 -2.837063 -77.200406 2.000000 + MO| 83 -2.837059 -77.200301 2.000000 + MO| 84 -2.837059 -77.200301 2.000000 + MO| 85 -2.837055 -77.200183 2.000000 + MO| 86 -2.837055 -77.200183 2.000000 + MO| 87 -2.837054 -77.200168 2.000000 + MO| 88 -2.837051 -77.200078 2.000000 + MO| 89 -2.837049 -77.200033 2.000000 + MO| 90 -2.837049 -77.200027 2.000000 + MO| 91 -2.837049 -77.200027 2.000000 + MO| 92 -2.837041 -77.199824 2.000000 + MO| 93 -2.837036 -77.199682 2.000000 + MO| 94 -2.837036 -77.199682 2.000000 + MO| 95 -2.837033 -77.199596 2.000000 + MO| 96 -2.837031 -77.199527 2.000000 + MO| 97 -2.837031 -77.199527 2.000000 + MO| 98 -2.837030 -77.199517 2.000000 + MO| 99 -2.837030 -77.199517 2.000000 + MO| 100 -2.837028 -77.199462 2.000000 + MO| 101 -2.837028 -77.199457 2.000000 + MO| 102 -2.837026 -77.199393 2.000000 + MO| 103 -2.837026 -77.199393 2.000000 + MO| 104 -2.837023 -77.199334 2.000000 + MO| 105 -2.837023 -77.199334 2.000000 + MO| 106 -2.837021 -77.199278 2.000000 + MO| 107 -2.837021 -77.199278 2.000000 + MO| 108 -2.837021 -77.199265 2.000000 + MO| 109 -2.837020 -77.199234 2.000000 + MO| 110 -2.837014 -77.199063 2.000000 + MO| 111 -2.837014 -77.199063 2.000000 + MO| 112 -2.837008 -77.198918 2.000000 + MO| 113 -2.837008 -77.198918 2.000000 + MO| 114 -2.837007 -77.198889 2.000000 + MO| 115 -2.837006 -77.198859 2.000000 + MO| 116 -2.837004 -77.198797 2.000000 + MO| 117 -2.837004 -77.198797 2.000000 + MO| 118 -2.837000 -77.198706 2.000000 + MO| 119 -2.837000 -77.198706 2.000000 + MO| 120 -2.836997 -77.198620 2.000000 + MO| 121 -2.836995 -77.198559 2.000000 + MO| 122 -2.836991 -77.198460 2.000000 + MO| 123 -2.836991 -77.198460 2.000000 + MO| 124 -2.836990 -77.198413 2.000000 + MO| 125 -2.836988 -77.198383 2.000000 + MO| 126 -2.836985 -77.198292 2.000000 + MO| 127 -2.836985 -77.198292 2.000000 + MO| 128 -2.836982 -77.198216 2.000000 + MO| 129 -2.836982 -77.198216 2.000000 + MO| 130 -2.836974 -77.197991 2.000000 + MO| 131 -2.836970 -77.197879 2.000000 + MO| 132 -2.836970 -77.197879 2.000000 + MO| 133 -2.836958 -77.197554 2.000000 + MO| 134 -2.836958 -77.197544 2.000000 + MO| 135 -2.836958 -77.197544 2.000000 + MO| 136 -2.836909 -77.196212 2.000000 + MO| 137 -2.836909 -77.196212 2.000000 + MO| 138 -2.836908 -77.196203 2.000000 + MO| 139 -2.836152 -77.175619 2.000000 + MO| 140 -2.836152 -77.175619 2.000000 + MO| 141 -2.836151 -77.175591 2.000000 + MO| 142 -2.836077 -77.173571 2.000000 + MO| 143 -2.836074 -77.173495 2.000000 + MO| 144 -2.836074 -77.173495 2.000000 + MO| 145 -1.545443 -42.053650 2.000000 + MO| 146 -1.545443 -42.053650 2.000000 + MO| 147 -1.544488 -42.027661 2.000000 + MO| 148 -1.544206 -42.019981 2.000000 + MO| 149 -1.544197 -42.019727 2.000000 + MO| 150 -1.544197 -42.019727 2.000000 + MO| 151 -1.544008 -42.014582 2.000000 + MO| 152 -1.543999 -42.014346 2.000000 + MO| 153 -1.543999 -42.014346 2.000000 + MO| 154 -1.543966 -42.013450 2.000000 + MO| 155 -1.543961 -42.013316 2.000000 + MO| 156 -1.543961 -42.013316 2.000000 + MO| 157 -1.543933 -42.012563 2.000000 + MO| 158 -1.543933 -42.012563 2.000000 + MO| 159 -1.543887 -42.011305 2.000000 + MO| 160 -1.543857 -42.010493 2.000000 + MO| 161 -1.543844 -42.010129 2.000000 + MO| 162 -1.543844 -42.010129 2.000000 + MO| 163 -1.543813 -42.009280 2.000000 + MO| 164 -1.543770 -42.008125 2.000000 + MO| 165 -1.543770 -42.008125 2.000000 + MO| 166 -1.543660 -42.005136 2.000000 + MO| 167 -1.543648 -42.004793 2.000000 + MO| 168 -1.543648 -42.004793 2.000000 + MO| 169 -1.543632 -42.004362 2.000000 + MO| 170 -1.543632 -42.004362 2.000000 + MO| 171 -1.543533 -42.001667 2.000000 + MO| 172 -1.543519 -42.001301 2.000000 + MO| 173 -1.543482 -42.000273 2.000000 + MO| 174 -1.543482 -42.000273 2.000000 + MO| 175 -1.543378 -41.997454 2.000000 + MO| 176 -1.543351 -41.996716 2.000000 + MO| 177 -1.543351 -41.996716 2.000000 + MO| 178 -1.543318 -41.995823 2.000000 + MO| 179 -1.543293 -41.995134 2.000000 + MO| 180 -1.543293 -41.995134 2.000000 + MO| 181 -1.543257 -41.994156 2.000000 + MO| 182 -1.543257 -41.994156 2.000000 + MO| 183 -1.543216 -41.993039 2.000000 + MO| 184 -1.543195 -41.992480 2.000000 + MO| 185 -1.543195 -41.992480 2.000000 + MO| 186 -1.543194 -41.992442 2.000000 + MO| 187 -1.543183 -41.992137 2.000000 + MO| 188 -1.543123 -41.990521 2.000000 + MO| 189 -1.543123 -41.990521 2.000000 + MO| 190 -1.543092 -41.989660 2.000000 + MO| 191 -1.543087 -41.989544 2.000000 + MO| 192 -1.543087 -41.989544 2.000000 + MO| 193 -1.543042 -41.988309 2.000000 + MO| 194 -1.543041 -41.988284 2.000000 + MO| 195 -1.543041 -41.988283 2.000000 + MO| 196 -1.542971 -41.986388 2.000000 + MO| 197 -1.542971 -41.986388 2.000000 + MO| 198 -1.542950 -41.985792 2.000000 + MO| 199 -1.542949 -41.985787 2.000000 + MO| 200 -1.542949 -41.985770 2.000000 + MO| 201 -1.542949 -41.985770 2.000000 + MO| 202 -1.542942 -41.985586 2.000000 + MO| 203 -1.542942 -41.985586 2.000000 + MO| 204 -1.542919 -41.984972 2.000000 + MO| 205 -1.542905 -41.984580 2.000000 + MO| 206 -1.542905 -41.984579 2.000000 + MO| 207 -1.542876 -41.983791 2.000000 + MO| 208 -1.542870 -41.983625 2.000000 + MO| 209 -1.542870 -41.983625 2.000000 + MO| 210 -1.542862 -41.983414 2.000000 + MO| 211 -1.542827 -41.982460 2.000000 + MO| 212 -1.542827 -41.982460 2.000000 + MO| 213 -1.542617 -41.976733 2.000000 + MO| 214 -1.542569 -41.975430 2.000000 + MO| 215 -1.542569 -41.975430 2.000000 + MO| 216 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2.000000 + MO| 1744 -0.150247 -4.088419 2.000000 + MO| 1745 -0.150247 -4.088419 2.000000 + MO| 1746 -0.149968 -4.080836 2.000000 + MO| 1747 -0.149968 -4.080836 2.000000 + MO| 1748 -0.149793 -4.076073 2.000000 + MO| 1749 -0.149675 -4.072856 2.000000 + MO| 1750 -0.149656 -4.072354 2.000000 + MO| 1751 -0.149646 -4.072068 2.000000 + MO| 1752 -0.149646 -4.072068 2.000000 + MO| 1753 -0.149635 -4.071773 2.000000 + MO| 1754 -0.149635 -4.071773 2.000000 + MO| 1755 -0.149624 -4.071478 2.000000 + MO| 1756 -0.149173 -4.059204 2.000000 + MO| 1757 -0.149173 -4.059204 2.000000 + MO| 1758 -0.146792 -3.994426 2.000000 + MO| 1759 -0.146792 -3.994426 2.000000 + MO| 1760 -0.146015 -3.973262 2.000000 + MO| 1761 -0.145872 -3.969383 2.000000 + MO| 1762 -0.145753 -3.966139 2.000000 + MO| 1763 -0.145728 -3.965459 2.000000 + MO| 1764 -0.145728 -3.965459 2.000000 + MO| 1765 -0.145717 -3.965151 2.000000 + MO| 1766 -0.145717 -3.965151 2.000000 + MO| 1767 -0.145686 -3.964318 2.000000 + MO| 1768 -0.145681 -3.964190 2.000000 + MO| 1769 -0.145677 -3.964075 2.000000 + MO| 1770 -0.145677 -3.964075 2.000000 + MO| 1771 -0.145662 -3.963674 2.000000 + MO| 1772 -0.145659 -3.963576 2.000000 + MO| 1773 -0.145659 -3.963576 2.000000 + MO| 1774 -0.145212 -3.951422 2.000000 + MO| 1775 -0.145212 -3.951421 2.000000 + MO| 1776 -0.143291 -3.899156 2.000000 + MO| 1777 -0.143291 -3.899156 2.000000 + MO| 1778 -0.143186 -3.896278 2.000000 + MO| 1779 -0.143079 -3.893379 2.000000 + MO| 1780 -0.143065 -3.892991 2.000000 + MO| 1781 -0.143065 -3.892991 2.000000 + MO| 1782 -0.143062 -3.892925 2.000000 + MO| 1783 -0.143062 -3.892925 2.000000 + MO| 1784 -0.143062 -3.892906 2.000000 + MO| 1785 -0.143059 -3.892833 2.000000 + MO| 1786 -0.142969 -3.890382 2.000000 + MO| 1787 -0.142969 -3.890382 2.000000 + MO| 1788 -0.142678 -3.882461 2.000000 + MO| 1789 -0.142678 -3.882461 2.000000 + MO| 1790 -0.142569 -3.879498 2.000000 + MO| 1791 -0.142520 -3.878173 2.000000 + MO| 1792 -0.142518 -3.878099 2.000000 + MO| 1793 -0.142462 -3.876582 2.000000 + MO| 1794 -0.142462 -3.876582 2.000000 + MO| 1795 -0.142455 -3.876399 2.000000 + MO| 1796 -0.142455 -3.876399 2.000000 + MO| 1797 -0.142450 -3.876272 2.000000 + MO| 1798 -0.141790 -3.858315 2.000000 + MO| 1799 -0.141790 -3.858315 2.000000 + MO| 1800 -0.140323 -3.818371 2.000000 + MO| 1801 -0.140086 -3.811938 2.000000 + MO| 1802 -0.140086 -3.811938 2.000000 + MO| 1803 -0.139382 -3.792781 2.000000 + MO| 1804 -0.139373 -3.792542 2.000000 + MO| 1805 -0.139373 -3.792541 2.000000 + MO| 1806 -0.139371 -3.792485 2.000000 + MO| 1807 -0.139365 -3.792309 2.000000 + MO| 1808 -0.139365 -3.792308 2.000000 + MO| 1809 -0.139311 -3.790855 2.000000 + MO| 1810 -0.138930 -3.780485 2.000000 + MO| 1811 -0.138930 -3.780485 2.000000 + MO| 1812 -0.136365 -3.710680 2.000000 + MO| 1813 -0.136365 -3.710680 2.000000 + MO| 1814 -0.136310 -3.709172 2.000000 + MO| 1815 -0.136310 -3.709172 2.000000 + MO| 1816 -0.136305 -3.709043 2.000000 + MO| 1817 -0.136267 -3.708015 2.000000 + MO| 1818 -0.136068 -3.702588 2.000000 + MO| 1819 -0.135957 -3.699589 2.000000 + MO| 1820 -0.135957 -3.699589 2.000000 + MO| 1821 -0.135671 -3.691787 2.000000 + MO| 1822 -0.135639 -3.690938 2.000000 + MO| 1823 -0.135620 -3.690401 2.000000 + MO| 1824 -0.135620 -3.690401 2.000000 + MO| 1825 -0.135601 -3.689901 2.000000 + MO| 1826 -0.135601 -3.689901 2.000000 + MO| 1827 -0.135587 -3.689519 2.000000 + MO| 1828 -0.135299 -3.681679 2.000000 + MO| 1829 -0.135299 -3.681679 2.000000 + MO| 1830 -0.135056 -3.675067 2.000000 + MO| 1831 -0.135056 -3.675067 2.000000 + MO| 1832 -0.135027 -3.674274 2.000000 + MO| 1833 -0.134998 -3.673482 2.000000 + MO| 1834 -0.134520 -3.660482 2.000000 + MO| 1835 -0.134520 -3.660482 2.000000 + MO| 1836 -0.133503 -3.632788 2.000000 + MO| 1837 -0.133503 -3.632788 2.000000 + MO| 1838 -0.133491 -3.632471 2.000000 + MO| 1839 -0.133403 -3.630092 2.000000 + MO| 1840 -0.133276 -3.626628 2.000000 + MO| 1841 -0.133276 -3.626628 2.000000 + MO| 1842 -0.131184 -3.569709 2.000000 + MO| 1843 -0.130581 -3.553291 2.000000 + MO| 1844 -0.130581 -3.553291 2.000000 + MO| 1845 -0.130309 -3.545875 2.000000 + MO| 1846 -0.130110 -3.540485 2.000000 + MO| 1847 -0.130110 -3.540485 2.000000 + MO| 1848 -0.129587 -3.526238 2.000000 + MO| 1849 -0.129587 -3.526238 2.000000 + MO| 1850 -0.129575 -3.525912 2.000000 + MO| 1851 -0.129501 -3.523894 2.000000 + MO| 1852 -0.129501 -3.523894 2.000000 + MO| 1853 -0.129493 -3.523685 2.000000 + MO| 1854 -0.128321 -3.491786 2.000000 + MO| 1855 -0.125028 -3.402177 2.000000 + MO| 1856 -0.124687 -3.392916 2.000000 + MO| 1857 -0.124687 -3.392916 2.000000 + MO| 1858 -0.124342 -3.383519 2.000000 + MO| 1859 -0.124341 -3.383503 2.000000 + MO| 1860 -0.124321 -3.382938 2.000000 + MO| 1861 -0.124321 -3.382938 2.000000 + MO| 1862 -0.124318 -3.382869 2.000000 + MO| 1863 -0.124318 -3.382869 2.000000 + MO| 1864 -0.124301 -3.382400 2.000000 + MO| 1865 -0.124015 -3.374621 2.000000 + MO| 1866 -0.124015 -3.374621 2.000000 + MO| 1867 -0.121337 -3.301746 2.000000 + MO| 1868 -0.116250 -3.163335 2.000000 + MO| 1869 -0.116250 -3.163335 2.000000 + MO| 1870 -0.075875 -2.064653 0.000000 + MO| 1871 -0.075875 -2.064653 0.000000 + MO| 1872 -0.058813 -1.600374 0.000000 + MO| 1873 -0.058813 -1.600374 0.000000 + MO| 1874 -0.054135 -1.473094 0.000000 + MO| 1875 -0.054135 -1.473093 0.000000 + MO| 1876 -0.054109 -1.472376 0.000000 + MO| 1877 -0.053834 -1.464910 0.000000 + MO| 1878 -0.053723 -1.461883 0.000000 + MO| 1879 -0.053723 -1.461883 0.000000 + MO| 1880 -0.048861 -1.329571 0.000000 + MO| 1881 -0.048832 -1.328795 0.000000 + MO| 1882 -0.048832 -1.328794 0.000000 + MO| 1883 -0.048832 -1.328793 0.000000 + MO| 1884 -0.048816 -1.328356 0.000000 + MO| 1885 -0.048812 -1.328236 0.000000 + MO| 1886 -0.048812 -1.328235 0.000000 + MO| 1887 -0.048810 -1.328194 0.000000 + MO| 1888 -0.048809 -1.328159 0.000000 + MO| 1889 -0.048809 -1.328158 0.000000 + MO| 1890 -0.048806 -1.328067 0.000000 + MO| 1891 -0.048795 -1.327792 0.000000 + MO| 1892 -0.048795 -1.327791 0.000000 + MO| 1893 -0.048785 -1.327505 0.000000 + MO| 1894 -0.048785 -1.327497 0.000000 + MO| 1895 -0.048785 -1.327496 0.000000 + MO| 1896 -0.048742 -1.326325 0.000000 + MO| 1897 -0.048742 -1.326324 0.000000 + MO| 1898 -0.048710 -1.325466 0.000000 + MO| 1899 -0.048710 -1.325465 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116250 a.u. -3.163335 eV + MO| Band gap: 0.040376 a.u. 1.098681 eV + + 15 Broy./Diag. 0.40E+00 11.1 0.00019907 -12545.9801986291 -3.60E-02 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 15 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838138 -77.229657 2.000000 + MO| 2 -2.838092 -77.228422 2.000000 + MO| 3 -2.838092 -77.228422 2.000000 + MO| 4 -2.837955 -77.224685 2.000000 + MO| 5 -2.837888 -77.222852 2.000000 + MO| 6 -2.837888 -77.222852 2.000000 + MO| 7 -2.837452 -77.210994 2.000000 + MO| 8 -2.837452 -77.210994 2.000000 + MO| 9 -2.837452 -77.210983 2.000000 + MO| 10 -2.837364 -77.208598 2.000000 + MO| 11 -2.837364 -77.208590 2.000000 + MO| 12 -2.837364 -77.208590 2.000000 + MO| 13 -2.837288 -77.206537 2.000000 + MO| 14 -2.837272 -77.206095 2.000000 + MO| 15 -2.837272 -77.206095 2.000000 + MO| 16 -2.837248 -77.205457 2.000000 + MO| 17 -2.837248 -77.205457 2.000000 + MO| 18 -2.837248 -77.205450 2.000000 + MO| 19 -2.837237 -77.205154 2.000000 + MO| 20 -2.837220 -77.204695 2.000000 + MO| 21 -2.837212 -77.204476 2.000000 + MO| 22 -2.837212 -77.204476 2.000000 + MO| 23 -2.837204 -77.204246 2.000000 + MO| 24 -2.837204 -77.204236 2.000000 + MO| 25 -2.837204 -77.204236 2.000000 + MO| 26 -2.837195 -77.203997 2.000000 + MO| 27 -2.837195 -77.203997 2.000000 + MO| 28 -2.837179 -77.203554 2.000000 + MO| 29 -2.837171 -77.203336 2.000000 + MO| 30 -2.837171 -77.203336 2.000000 + MO| 31 -2.837151 -77.202818 2.000000 + MO| 32 -2.837148 -77.202718 2.000000 + MO| 33 -2.837148 -77.202718 2.000000 + MO| 34 -2.837148 -77.202713 2.000000 + MO| 35 -2.837144 -77.202606 2.000000 + MO| 36 -2.837144 -77.202606 2.000000 + MO| 37 -2.837137 -77.202414 2.000000 + MO| 38 -2.837135 -77.202368 2.000000 + MO| 39 -2.837126 -77.202133 2.000000 + MO| 40 -2.837126 -77.202133 2.000000 + MO| 41 -2.837118 -77.201919 2.000000 + MO| 42 -2.837116 -77.201846 2.000000 + MO| 43 -2.837116 -77.201846 2.000000 + MO| 44 -2.837101 -77.201441 2.000000 + MO| 45 -2.837101 -77.201441 2.000000 + MO| 46 -2.837085 -77.201002 2.000000 + MO| 47 -2.837083 -77.200958 2.000000 + MO| 48 -2.837083 -77.200958 2.000000 + MO| 49 -2.837076 -77.200769 2.000000 + MO| 50 -2.837074 -77.200709 2.000000 + MO| 51 -2.837074 -77.200709 2.000000 + MO| 52 -2.837073 -77.200691 2.000000 + MO| 53 -2.837067 -77.200532 2.000000 + MO| 54 -2.837067 -77.200532 2.000000 + MO| 55 -2.837067 -77.200508 2.000000 + MO| 56 -2.837067 -77.200508 2.000000 + MO| 57 -2.837064 -77.200433 2.000000 + MO| 58 -2.837061 -77.200355 2.000000 + MO| 59 -2.837052 -77.200122 2.000000 + MO| 60 -2.837052 -77.200122 2.000000 + MO| 61 -2.837044 -77.199900 2.000000 + MO| 62 -2.837041 -77.199799 2.000000 + MO| 63 -2.837035 -77.199650 2.000000 + MO| 64 -2.837035 -77.199650 2.000000 + MO| 65 -2.837034 -77.199612 2.000000 + MO| 66 -2.837025 -77.199370 2.000000 + MO| 67 -2.837025 -77.199370 2.000000 + MO| 68 -2.837017 -77.199161 2.000000 + MO| 69 -2.837017 -77.199161 2.000000 + MO| 70 -2.837009 -77.198928 2.000000 + MO| 71 -2.837009 -77.198928 2.000000 + MO| 72 -2.837007 -77.198888 2.000000 + MO| 73 -2.837006 -77.198851 2.000000 + MO| 74 -2.837004 -77.198802 2.000000 + MO| 75 -2.837004 -77.198802 2.000000 + MO| 76 -2.837003 -77.198779 2.000000 + MO| 77 -2.837003 -77.198779 2.000000 + MO| 78 -2.837002 -77.198738 2.000000 + MO| 79 -2.837000 -77.198701 2.000000 + MO| 80 -2.837000 -77.198701 2.000000 + MO| 81 -2.837000 -77.198693 2.000000 + MO| 82 -2.836992 -77.198468 2.000000 + MO| 83 -2.836987 -77.198354 2.000000 + MO| 84 -2.836987 -77.198354 2.000000 + MO| 85 -2.836983 -77.198243 2.000000 + MO| 86 -2.836983 -77.198237 2.000000 + MO| 87 -2.836983 -77.198237 2.000000 + MO| 88 -2.836980 -77.198142 2.000000 + MO| 89 -2.836977 -77.198075 2.000000 + MO| 90 -2.836977 -77.198071 2.000000 + MO| 91 -2.836977 -77.198071 2.000000 + MO| 92 -2.836970 -77.197887 2.000000 + MO| 93 -2.836966 -77.197763 2.000000 + MO| 94 -2.836966 -77.197763 2.000000 + MO| 95 -2.836962 -77.197655 2.000000 + MO| 96 -2.836958 -77.197565 2.000000 + MO| 97 -2.836958 -77.197565 2.000000 + MO| 98 -2.836958 -77.197560 2.000000 + MO| 99 -2.836958 -77.197560 2.000000 + MO| 100 -2.836956 -77.197498 2.000000 + MO| 101 -2.836956 -77.197490 2.000000 + MO| 102 -2.836954 -77.197456 2.000000 + MO| 103 -2.836954 -77.197456 2.000000 + MO| 104 -2.836951 -77.197364 2.000000 + MO| 105 -2.836951 -77.197364 2.000000 + MO| 106 -2.836950 -77.197329 2.000000 + MO| 107 -2.836950 -77.197329 2.000000 + MO| 108 -2.836949 -77.197311 2.000000 + MO| 109 -2.836948 -77.197280 2.000000 + MO| 110 -2.836943 -77.197150 2.000000 + MO| 111 -2.836943 -77.197150 2.000000 + MO| 112 -2.836936 -77.196963 2.000000 + MO| 113 -2.836936 -77.196963 2.000000 + MO| 114 -2.836936 -77.196956 2.000000 + MO| 115 -2.836936 -77.196946 2.000000 + MO| 116 -2.836932 -77.196832 2.000000 + MO| 117 -2.836932 -77.196832 2.000000 + MO| 118 -2.836930 -77.196785 2.000000 + MO| 119 -2.836930 -77.196785 2.000000 + MO| 120 -2.836926 -77.196675 2.000000 + MO| 121 -2.836923 -77.196613 2.000000 + MO| 122 -2.836920 -77.196526 2.000000 + MO| 123 -2.836920 -77.196526 2.000000 + MO| 124 -2.836919 -77.196504 2.000000 + MO| 125 -2.836917 -77.196447 2.000000 + MO| 126 -2.836916 -77.196397 2.000000 + MO| 127 -2.836916 -77.196397 2.000000 + MO| 128 -2.836911 -77.196265 2.000000 + MO| 129 -2.836911 -77.196265 2.000000 + MO| 130 -2.836903 -77.196068 2.000000 + MO| 131 -2.836899 -77.195941 2.000000 + MO| 132 -2.836899 -77.195941 2.000000 + MO| 133 -2.836889 -77.195678 2.000000 + MO| 134 -2.836888 -77.195657 2.000000 + MO| 135 -2.836888 -77.195657 2.000000 + MO| 136 -2.836842 -77.194399 2.000000 + MO| 137 -2.836842 -77.194399 2.000000 + MO| 138 -2.836842 -77.194389 2.000000 + MO| 139 -2.836083 -77.173733 2.000000 + MO| 140 -2.836083 -77.173733 2.000000 + MO| 141 -2.836082 -77.173705 2.000000 + MO| 142 -2.836007 -77.171684 2.000000 + MO| 143 -2.836005 -77.171608 2.000000 + MO| 144 -2.836005 -77.171608 2.000000 + MO| 145 -1.545381 -42.051945 2.000000 + MO| 146 -1.545381 -42.051945 2.000000 + MO| 147 -1.544424 -42.025924 2.000000 + MO| 148 -1.544136 -42.018065 2.000000 + MO| 149 -1.544126 -42.017810 2.000000 + MO| 150 -1.544126 -42.017810 2.000000 + MO| 151 -1.543938 -42.012690 2.000000 + MO| 152 -1.543930 -42.012460 2.000000 + MO| 153 -1.543930 -42.012459 2.000000 + MO| 154 -1.543895 -42.011533 2.000000 + MO| 155 -1.543891 -42.011398 2.000000 + MO| 156 -1.543891 -42.011398 2.000000 + MO| 157 -1.543863 -42.010659 2.000000 + MO| 158 -1.543863 -42.010659 2.000000 + MO| 159 -1.543818 -42.009420 2.000000 + MO| 160 -1.543787 -42.008579 2.000000 + MO| 161 -1.543774 -42.008214 2.000000 + MO| 162 -1.543774 -42.008214 2.000000 + MO| 163 -1.543743 -42.007373 2.000000 + MO| 164 -1.543700 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-0.163840 -4.458300 2.000000 + MO| 1693 -0.163833 -4.458135 2.000000 + MO| 1694 -0.163823 -4.457850 2.000000 + MO| 1695 -0.163823 -4.457850 2.000000 + MO| 1696 -0.163263 -4.442610 2.000000 + MO| 1697 -0.163263 -4.442610 2.000000 + MO| 1698 -0.163089 -4.437885 2.000000 + MO| 1699 -0.163055 -4.436960 2.000000 + MO| 1700 -0.163055 -4.436960 2.000000 + MO| 1701 -0.163010 -4.435723 2.000000 + MO| 1702 -0.162329 -4.417186 2.000000 + MO| 1703 -0.162329 -4.417186 2.000000 + MO| 1704 -0.161425 -4.392593 2.000000 + MO| 1705 -0.161398 -4.391857 2.000000 + MO| 1706 -0.161398 -4.391857 2.000000 + MO| 1707 -0.161074 -4.383034 2.000000 + MO| 1708 -0.161045 -4.382260 2.000000 + MO| 1709 -0.161045 -4.382259 2.000000 + MO| 1710 -0.160648 -4.371456 2.000000 + MO| 1711 -0.160577 -4.369527 2.000000 + MO| 1712 -0.160574 -4.369434 2.000000 + MO| 1713 -0.160574 -4.369434 2.000000 + MO| 1714 -0.160340 -4.363085 2.000000 + MO| 1715 -0.160340 -4.363085 2.000000 + MO| 1716 -0.159600 -4.342925 2.000000 + MO| 1717 -0.159526 -4.340937 2.000000 + MO| 1718 -0.159526 -4.340937 2.000000 + MO| 1719 -0.159140 -4.330418 2.000000 + MO| 1720 -0.159099 -4.329297 2.000000 + MO| 1721 -0.159099 -4.329297 2.000000 + MO| 1722 -0.157862 -4.295644 2.000000 + MO| 1723 -0.157810 -4.294218 2.000000 + MO| 1724 -0.157798 -4.293911 2.000000 + MO| 1725 -0.157798 -4.293911 2.000000 + MO| 1726 -0.157517 -4.286246 2.000000 + MO| 1727 -0.157517 -4.286246 2.000000 + MO| 1728 -0.155817 -4.239988 2.000000 + MO| 1729 -0.155817 -4.239988 2.000000 + MO| 1730 -0.154957 -4.216590 2.000000 + MO| 1731 -0.154942 -4.216194 2.000000 + MO| 1732 -0.154942 -4.216193 2.000000 + MO| 1733 -0.154864 -4.214060 2.000000 + MO| 1734 -0.152847 -4.159181 2.000000 + MO| 1735 -0.152815 -4.158314 2.000000 + MO| 1736 -0.152815 -4.158314 2.000000 + MO| 1737 -0.152607 -4.152646 2.000000 + MO| 1738 -0.152607 -4.152646 2.000000 + MO| 1739 -0.152319 -4.144820 2.000000 + MO| 1740 -0.150285 -4.089470 2.000000 + MO| 1741 -0.150202 -4.087211 2.000000 + MO| 1742 -0.150202 -4.087211 2.000000 + MO| 1743 -0.150186 -4.086772 2.000000 + MO| 1744 -0.150177 -4.086531 2.000000 + MO| 1745 -0.150177 -4.086531 2.000000 + MO| 1746 -0.149899 -4.078947 2.000000 + MO| 1747 -0.149899 -4.078947 2.000000 + MO| 1748 -0.149723 -4.074182 2.000000 + MO| 1749 -0.149605 -4.070969 2.000000 + MO| 1750 -0.149587 -4.070470 2.000000 + MO| 1751 -0.149576 -4.070183 2.000000 + MO| 1752 -0.149576 -4.070183 2.000000 + MO| 1753 -0.149566 -4.069888 2.000000 + MO| 1754 -0.149566 -4.069888 2.000000 + MO| 1755 -0.149555 -4.069594 2.000000 + MO| 1756 -0.149104 -4.057321 2.000000 + MO| 1757 -0.149104 -4.057321 2.000000 + MO| 1758 -0.146723 -3.992549 2.000000 + MO| 1759 -0.146723 -3.992549 2.000000 + MO| 1760 -0.145946 -3.971383 2.000000 + MO| 1761 -0.145803 -3.967503 2.000000 + MO| 1762 -0.145684 -3.964256 2.000000 + MO| 1763 -0.145659 -3.963578 2.000000 + MO| 1764 -0.145659 -3.963577 2.000000 + MO| 1765 -0.145647 -3.963269 2.000000 + MO| 1766 -0.145647 -3.963269 2.000000 + MO| 1767 -0.145617 -3.962436 2.000000 + MO| 1768 -0.145612 -3.962307 2.000000 + MO| 1769 -0.145608 -3.962191 2.000000 + MO| 1770 -0.145608 -3.962191 2.000000 + MO| 1771 -0.145593 -3.961789 2.000000 + MO| 1772 -0.145589 -3.961691 2.000000 + MO| 1773 -0.145589 -3.961691 2.000000 + MO| 1774 -0.145143 -3.949534 2.000000 + MO| 1775 -0.145143 -3.949534 2.000000 + MO| 1776 -0.143222 -3.897274 2.000000 + MO| 1777 -0.143222 -3.897274 2.000000 + MO| 1778 -0.143117 -3.894400 2.000000 + MO| 1779 -0.143010 -3.891503 2.000000 + MO| 1780 -0.142995 -3.891092 2.000000 + MO| 1781 -0.142995 -3.891092 2.000000 + MO| 1782 -0.142993 -3.891024 2.000000 + MO| 1783 -0.142993 -3.891024 2.000000 + MO| 1784 -0.142992 -3.891004 2.000000 + MO| 1785 -0.142989 -3.890933 2.000000 + MO| 1786 -0.142900 -3.888507 2.000000 + MO| 1787 -0.142900 -3.888507 2.000000 + MO| 1788 -0.142609 -3.880586 2.000000 + MO| 1789 -0.142609 -3.880586 2.000000 + MO| 1790 -0.142500 -3.877622 2.000000 + MO| 1791 -0.142451 -3.876283 2.000000 + MO| 1792 -0.142449 -3.876224 2.000000 + MO| 1793 -0.142392 -3.874688 2.000000 + MO| 1794 -0.142392 -3.874688 2.000000 + MO| 1795 -0.142385 -3.874506 2.000000 + MO| 1796 -0.142385 -3.874506 2.000000 + MO| 1797 -0.142381 -3.874378 2.000000 + MO| 1798 -0.141722 -3.856450 2.000000 + MO| 1799 -0.141722 -3.856450 2.000000 + MO| 1800 -0.140254 -3.816504 2.000000 + MO| 1801 -0.140017 -3.810067 2.000000 + MO| 1802 -0.140017 -3.810067 2.000000 + MO| 1803 -0.139313 -3.790890 2.000000 + MO| 1804 -0.139304 -3.790651 2.000000 + MO| 1805 -0.139304 -3.790651 2.000000 + MO| 1806 -0.139302 -3.790594 2.000000 + MO| 1807 -0.139295 -3.790418 2.000000 + MO| 1808 -0.139295 -3.790418 2.000000 + MO| 1809 -0.139243 -3.788982 2.000000 + MO| 1810 -0.138861 -3.778613 2.000000 + MO| 1811 -0.138861 -3.778613 2.000000 + MO| 1812 -0.136296 -3.708796 2.000000 + MO| 1813 -0.136296 -3.708796 2.000000 + MO| 1814 -0.136240 -3.707286 2.000000 + MO| 1815 -0.136240 -3.707286 2.000000 + MO| 1816 -0.136236 -3.707159 2.000000 + MO| 1817 -0.136198 -3.706130 2.000000 + MO| 1818 -0.135998 -3.700705 2.000000 + MO| 1819 -0.135888 -3.697705 2.000000 + MO| 1820 -0.135888 -3.697705 2.000000 + MO| 1821 -0.135601 -3.689904 2.000000 + MO| 1822 -0.135570 -3.689053 2.000000 + MO| 1823 -0.135551 -3.688517 2.000000 + MO| 1824 -0.135551 -3.688517 2.000000 + MO| 1825 -0.135532 -3.688018 2.000000 + MO| 1826 -0.135532 -3.688018 2.000000 + MO| 1827 -0.135518 -3.687634 2.000000 + MO| 1828 -0.135229 -3.679782 2.000000 + MO| 1829 -0.135229 -3.679782 2.000000 + MO| 1830 -0.134987 -3.673175 2.000000 + MO| 1831 -0.134987 -3.673175 2.000000 + MO| 1832 -0.134958 -3.672386 2.000000 + MO| 1833 -0.134929 -3.671594 2.000000 + MO| 1834 -0.134452 -3.658612 2.000000 + MO| 1835 -0.134452 -3.658612 2.000000 + MO| 1836 -0.133433 -3.630904 2.000000 + MO| 1837 -0.133433 -3.630904 2.000000 + MO| 1838 -0.133422 -3.630587 2.000000 + MO| 1839 -0.133334 -3.628209 2.000000 + MO| 1840 -0.133207 -3.624748 2.000000 + MO| 1841 -0.133207 -3.624748 2.000000 + MO| 1842 -0.131115 -3.567831 2.000000 + MO| 1843 -0.130512 -3.551405 2.000000 + MO| 1844 -0.130512 -3.551405 2.000000 + MO| 1845 -0.130239 -3.543990 2.000000 + MO| 1846 -0.130041 -3.538604 2.000000 + MO| 1847 -0.130041 -3.538604 2.000000 + MO| 1848 -0.129517 -3.524348 2.000000 + MO| 1849 -0.129517 -3.524348 2.000000 + MO| 1850 -0.129505 -3.524009 2.000000 + MO| 1851 -0.129432 -3.522026 2.000000 + MO| 1852 -0.129432 -3.522026 2.000000 + MO| 1853 -0.129425 -3.521824 2.000000 + MO| 1854 -0.128252 -3.489905 2.000000 + MO| 1855 -0.124959 -3.400307 2.000000 + MO| 1856 -0.124619 -3.391049 2.000000 + MO| 1857 -0.124619 -3.391049 2.000000 + MO| 1858 -0.124272 -3.381625 2.000000 + MO| 1859 -0.124272 -3.381616 2.000000 + MO| 1860 -0.124251 -3.381034 2.000000 + MO| 1861 -0.124251 -3.381034 2.000000 + MO| 1862 -0.124248 -3.380962 2.000000 + MO| 1863 -0.124248 -3.380962 2.000000 + MO| 1864 -0.124232 -3.380513 2.000000 + MO| 1865 -0.123947 -3.372756 2.000000 + MO| 1866 -0.123946 -3.372756 2.000000 + MO| 1867 -0.121270 -3.299931 2.000000 + MO| 1868 -0.116181 -3.161447 2.000000 + MO| 1869 -0.116181 -3.161447 2.000000 + MO| 1870 -0.075810 -2.062896 0.000000 + MO| 1871 -0.075810 -2.062896 0.000000 + MO| 1872 -0.058743 -1.598474 0.000000 + MO| 1873 -0.058743 -1.598474 0.000000 + MO| 1874 -0.054066 -1.471224 0.000000 + MO| 1875 -0.054066 -1.471223 0.000000 + MO| 1876 -0.054040 -1.470507 0.000000 + MO| 1877 -0.053766 -1.463036 0.000000 + MO| 1878 -0.053654 -1.460008 0.000000 + MO| 1879 -0.053654 -1.460007 0.000000 + MO| 1880 -0.048792 -1.327704 0.000000 + MO| 1881 -0.048764 -1.326928 0.000000 + MO| 1882 -0.048764 -1.326926 0.000000 + MO| 1883 -0.048764 -1.326924 0.000000 + MO| 1884 -0.048747 -1.326486 0.000000 + MO| 1885 -0.048743 -1.326352 0.000000 + MO| 1886 -0.048743 -1.326351 0.000000 + MO| 1887 -0.048741 -1.326309 0.000000 + MO| 1888 -0.048740 -1.326278 0.000000 + MO| 1889 -0.048740 -1.326277 0.000000 + MO| 1890 -0.048736 -1.326182 0.000000 + MO| 1891 -0.048727 -1.325918 0.000000 + MO| 1892 -0.048727 -1.325917 0.000000 + MO| 1893 -0.048716 -1.325633 0.000000 + MO| 1894 -0.048716 -1.325622 0.000000 + MO| 1895 -0.048716 -1.325621 0.000000 + MO| 1896 -0.048673 -1.324461 0.000000 + MO| 1897 -0.048673 -1.324461 0.000000 + MO| 1898 -0.048642 -1.323604 0.000000 + MO| 1899 -0.048642 -1.323604 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116181 a.u. -3.161447 eV + MO| Band gap: 0.040371 a.u. 1.098551 eV + + 16 Broy./Diag. 0.40E+00 11.3 0.00017667 -12545.9839130475 -3.71E-03 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 16 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838098 -77.228568 2.000000 + MO| 2 -2.838054 -77.227382 2.000000 + MO| 3 -2.838054 -77.227382 2.000000 + MO| 4 -2.837912 -77.223520 2.000000 + MO| 5 -2.837843 -77.221639 2.000000 + MO| 6 -2.837843 -77.221639 2.000000 + MO| 7 -2.837405 -77.209729 2.000000 + MO| 8 -2.837405 -77.209729 2.000000 + MO| 9 -2.837405 -77.209718 2.000000 + MO| 10 -2.837317 -77.207323 2.000000 + MO| 11 -2.837317 -77.207315 2.000000 + MO| 12 -2.837317 -77.207315 2.000000 + MO| 13 -2.837250 -77.205509 2.000000 + MO| 14 -2.837233 -77.205044 2.000000 + MO| 15 -2.837233 -77.205044 2.000000 + MO| 16 -2.837211 -77.204428 2.000000 + MO| 17 -2.837210 -77.204415 2.000000 + MO| 18 -2.837210 -77.204415 2.000000 + MO| 19 -2.837199 -77.204098 2.000000 + MO| 20 -2.837182 -77.203635 2.000000 + MO| 21 -2.837174 -77.203437 2.000000 + MO| 22 -2.837174 -77.203437 2.000000 + MO| 23 -2.837167 -77.203228 2.000000 + MO| 24 -2.837165 -77.203187 2.000000 + MO| 25 -2.837165 -77.203187 2.000000 + MO| 26 -2.837156 -77.202948 2.000000 + MO| 27 -2.837156 -77.202948 2.000000 + MO| 28 -2.837139 -77.202481 2.000000 + MO| 29 -2.837131 -77.202267 2.000000 + MO| 30 -2.837131 -77.202267 2.000000 + MO| 31 -2.837113 -77.201764 2.000000 + MO| 32 -2.837109 -77.201676 2.000000 + MO| 33 -2.837109 -77.201676 2.000000 + MO| 34 -2.837109 -77.201675 2.000000 + MO| 35 -2.837106 -77.201573 2.000000 + MO| 36 -2.837106 -77.201573 2.000000 + MO| 37 -2.837097 -77.201338 2.000000 + MO| 38 -2.837097 -77.201335 2.000000 + MO| 39 -2.837087 -77.201067 2.000000 + MO| 40 -2.837087 -77.201067 2.000000 + MO| 41 -2.837080 -77.200863 2.000000 + MO| 42 -2.837076 -77.200775 2.000000 + MO| 43 -2.837076 -77.200775 2.000000 + MO| 44 -2.837062 -77.200383 2.000000 + MO| 45 -2.837062 -77.200383 2.000000 + MO| 46 -2.837045 -77.199920 2.000000 + MO| 47 -2.837044 -77.199896 2.000000 + MO| 48 -2.837044 -77.199896 2.000000 + MO| 49 -2.837038 -77.199723 2.000000 + MO| 50 -2.837036 -77.199666 2.000000 + MO| 51 -2.837036 -77.199666 2.000000 + MO| 52 -2.837036 -77.199665 2.000000 + MO| 53 -2.837029 -77.199495 2.000000 + MO| 54 -2.837029 -77.199495 2.000000 + MO| 55 -2.837027 -77.199443 2.000000 + MO| 56 -2.837027 -77.199443 2.000000 + MO| 57 -2.837024 -77.199354 2.000000 + MO| 58 -2.837022 -77.199296 2.000000 + MO| 59 -2.837014 -77.199069 2.000000 + MO| 60 -2.837014 -77.199069 2.000000 + MO| 61 -2.837006 -77.198851 2.000000 + MO| 62 -2.837001 -77.198730 2.000000 + MO| 63 -2.836996 -77.198578 2.000000 + MO| 64 -2.836996 -77.198578 2.000000 + MO| 65 -2.836995 -77.198558 2.000000 + MO| 66 -2.836986 -77.198313 2.000000 + MO| 67 -2.836986 -77.198313 2.000000 + MO| 68 -2.836978 -77.198096 2.000000 + MO| 69 -2.836978 -77.198096 2.000000 + MO| 70 -2.836969 -77.197864 2.000000 + MO| 71 -2.836969 -77.197864 2.000000 + MO| 72 -2.836969 -77.197851 2.000000 + MO| 73 -2.836968 -77.197825 2.000000 + MO| 74 -2.836966 -77.197762 2.000000 + MO| 75 -2.836966 -77.197762 2.000000 + MO| 76 -2.836965 -77.197743 2.000000 + MO| 77 -2.836965 -77.197743 2.000000 + MO| 78 -2.836963 -77.197679 2.000000 + MO| 79 -2.836962 -77.197657 2.000000 + MO| 80 -2.836962 -77.197657 2.000000 + MO| 81 -2.836962 -77.197649 2.000000 + MO| 82 -2.836952 -77.197403 2.000000 + MO| 83 -2.836949 -77.197308 2.000000 + MO| 84 -2.836949 -77.197308 2.000000 + MO| 85 -2.836945 -77.197194 2.000000 + MO| 86 -2.836945 -77.197194 2.000000 + MO| 87 -2.836944 -77.197168 2.000000 + MO| 88 -2.836941 -77.197082 2.000000 + MO| 89 -2.836939 -77.197048 2.000000 + MO| 90 -2.836939 -77.197039 2.000000 + MO| 91 -2.836939 -77.197039 2.000000 + MO| 92 -2.836932 -77.196833 2.000000 + MO| 93 -2.836926 -77.196678 2.000000 + MO| 94 -2.836926 -77.196678 2.000000 + MO| 95 -2.836923 -77.196602 2.000000 + MO| 96 -2.836921 -77.196544 2.000000 + MO| 97 -2.836921 -77.196544 2.000000 + MO| 98 -2.836920 -77.196529 2.000000 + MO| 99 -2.836920 -77.196529 2.000000 + MO| 100 -2.836918 -77.196476 2.000000 + MO| 101 -2.836918 -77.196473 2.000000 + MO| 102 -2.836916 -77.196399 2.000000 + MO| 103 -2.836916 -77.196399 2.000000 + MO| 104 -2.836914 -77.196351 2.000000 + MO| 105 -2.836914 -77.196351 2.000000 + MO| 106 -2.836911 -77.196287 2.000000 + MO| 107 -2.836911 -77.196287 2.000000 + MO| 108 -2.836911 -77.196282 2.000000 + MO| 109 -2.836910 -77.196247 2.000000 + MO| 110 -2.836903 -77.196054 2.000000 + MO| 111 -2.836903 -77.196054 2.000000 + MO| 112 -2.836898 -77.195928 2.000000 + 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MO| 138 -2.836792 -77.193039 2.000000 + MO| 139 -2.836036 -77.172463 2.000000 + MO| 140 -2.836036 -77.172463 2.000000 + MO| 141 -2.836035 -77.172435 2.000000 + MO| 142 -2.835961 -77.170415 2.000000 + MO| 143 -2.835958 -77.170339 2.000000 + MO| 144 -2.835958 -77.170339 2.000000 + MO| 145 -1.545338 -42.050787 2.000000 + MO| 146 -1.545338 -42.050787 2.000000 + MO| 147 -1.544382 -42.024771 2.000000 + MO| 148 -1.544097 -42.017010 2.000000 + MO| 149 -1.544088 -42.016761 2.000000 + MO| 150 -1.544088 -42.016761 2.000000 + MO| 151 -1.543898 -42.011601 2.000000 + MO| 152 -1.543889 -42.011365 2.000000 + MO| 153 -1.543889 -42.011365 2.000000 + MO| 154 -1.543857 -42.010487 2.000000 + MO| 155 -1.543852 -42.010346 2.000000 + MO| 156 -1.543852 -42.010346 2.000000 + MO| 157 -1.543824 -42.009588 2.000000 + MO| 158 -1.543824 -42.009588 2.000000 + MO| 159 -1.543778 -42.008335 2.000000 + MO| 160 -1.543748 -42.007521 2.000000 + MO| 161 -1.543735 -42.007163 2.000000 + MO| 162 -1.543735 -42.007163 2.000000 + 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+ MO| 1641 -0.177495 -4.829898 2.000000 + MO| 1642 -0.177493 -4.829839 2.000000 + MO| 1643 -0.177485 -4.829625 2.000000 + MO| 1644 -0.177485 -4.829625 2.000000 + MO| 1645 -0.177485 -4.829609 2.000000 + MO| 1646 -0.177464 -4.829036 2.000000 + MO| 1647 -0.177464 -4.829036 2.000000 + MO| 1648 -0.176401 -4.800123 2.000000 + MO| 1649 -0.176401 -4.800123 2.000000 + MO| 1650 -0.176351 -4.798755 2.000000 + MO| 1651 -0.175745 -4.782260 2.000000 + MO| 1652 -0.175738 -4.782074 2.000000 + MO| 1653 -0.175718 -4.781542 2.000000 + MO| 1654 -0.175718 -4.781542 2.000000 + MO| 1655 -0.175668 -4.780178 2.000000 + MO| 1656 -0.175637 -4.779329 2.000000 + MO| 1657 -0.175637 -4.779329 2.000000 + MO| 1658 -0.175626 -4.779035 2.000000 + MO| 1659 -0.175622 -4.778906 2.000000 + MO| 1660 -0.175622 -4.778906 2.000000 + MO| 1661 -0.175598 -4.778266 2.000000 + MO| 1662 -0.175587 -4.777966 2.000000 + MO| 1663 -0.175587 -4.777966 2.000000 + MO| 1664 -0.175487 -4.775255 2.000000 + MO| 1665 -0.175487 -4.775255 2.000000 + MO| 1666 -0.169880 -4.622660 2.000000 + MO| 1667 -0.169880 -4.622660 2.000000 + MO| 1668 -0.168705 -4.590710 2.000000 + MO| 1669 -0.168632 -4.588708 2.000000 + MO| 1670 -0.168574 -4.587131 2.000000 + MO| 1671 -0.168573 -4.587118 2.000000 + MO| 1672 -0.168573 -4.587117 2.000000 + MO| 1673 -0.167470 -4.557098 2.000000 + MO| 1674 -0.167470 -4.557098 2.000000 + MO| 1675 -0.166485 -4.530278 2.000000 + MO| 1676 -0.166372 -4.527199 2.000000 + MO| 1677 -0.166372 -4.527199 2.000000 + MO| 1678 -0.166272 -4.524488 2.000000 + MO| 1679 -0.166272 -4.524488 2.000000 + MO| 1680 -0.166259 -4.524127 2.000000 + MO| 1681 -0.166157 -4.521359 2.000000 + MO| 1682 -0.166151 -4.521208 2.000000 + MO| 1683 -0.166151 -4.521208 2.000000 + MO| 1684 -0.164992 -4.489658 2.000000 + MO| 1685 -0.164992 -4.489658 2.000000 + MO| 1686 -0.164776 -4.483783 2.000000 + MO| 1687 -0.163864 -4.458975 2.000000 + MO| 1688 -0.163830 -4.458050 2.000000 + MO| 1689 -0.163815 -4.457635 2.000000 + MO| 1690 -0.163815 -4.457635 2.000000 + MO| 1691 -0.163801 -4.457250 2.000000 + MO| 1692 -0.163801 -4.457250 2.000000 + MO| 1693 -0.163795 -4.457090 2.000000 + MO| 1694 -0.163785 -4.456804 2.000000 + MO| 1695 -0.163785 -4.456804 2.000000 + MO| 1696 -0.163223 -4.441530 2.000000 + MO| 1697 -0.163223 -4.441530 2.000000 + MO| 1698 -0.163049 -4.436793 2.000000 + MO| 1699 -0.163015 -4.435868 2.000000 + MO| 1700 -0.163015 -4.435868 2.000000 + MO| 1701 -0.162970 -4.434630 2.000000 + MO| 1702 -0.162288 -4.416088 2.000000 + MO| 1703 -0.162288 -4.416088 2.000000 + MO| 1704 -0.161385 -4.391503 2.000000 + MO| 1705 -0.161358 -4.390784 2.000000 + MO| 1706 -0.161358 -4.390784 2.000000 + MO| 1707 -0.161034 -4.381972 2.000000 + MO| 1708 -0.161006 -4.381188 2.000000 + MO| 1709 -0.161006 -4.381187 2.000000 + MO| 1710 -0.160608 -4.370369 2.000000 + MO| 1711 -0.160537 -4.368441 2.000000 + MO| 1712 -0.160534 -4.368348 2.000000 + MO| 1713 -0.160534 -4.368348 2.000000 + MO| 1714 -0.160301 -4.362003 2.000000 + MO| 1715 -0.160301 -4.362002 2.000000 + MO| 1716 -0.159561 -4.341873 2.000000 + MO| 1717 -0.159488 -4.339881 2.000000 + MO| 1718 -0.159488 -4.339881 2.000000 + MO| 1719 -0.159101 -4.329359 2.000000 + MO| 1720 -0.159060 -4.328236 2.000000 + MO| 1721 -0.159060 -4.328236 2.000000 + MO| 1722 -0.157822 -4.294562 2.000000 + MO| 1723 -0.157770 -4.293137 2.000000 + MO| 1724 -0.157758 -4.292826 2.000000 + MO| 1725 -0.157758 -4.292826 2.000000 + MO| 1726 -0.157477 -4.285161 2.000000 + MO| 1727 -0.157477 -4.285161 2.000000 + MO| 1728 -0.155777 -4.238895 2.000000 + MO| 1729 -0.155777 -4.238895 2.000000 + MO| 1730 -0.154917 -4.215499 2.000000 + MO| 1731 -0.154902 -4.215102 2.000000 + MO| 1732 -0.154902 -4.215102 2.000000 + MO| 1733 -0.154824 -4.212969 2.000000 + MO| 1734 -0.152807 -4.158102 2.000000 + MO| 1735 -0.152775 -4.157227 2.000000 + MO| 1736 -0.152775 -4.157227 2.000000 + MO| 1737 -0.152567 -4.151563 2.000000 + MO| 1738 -0.152567 -4.151563 2.000000 + MO| 1739 -0.152279 -4.143729 2.000000 + MO| 1740 -0.150245 -4.088380 2.000000 + MO| 1741 -0.150162 -4.086124 2.000000 + MO| 1742 -0.150162 -4.086124 2.000000 + MO| 1743 -0.150146 -4.085683 2.000000 + MO| 1744 -0.150137 -4.085449 2.000000 + MO| 1745 -0.150137 -4.085449 2.000000 + MO| 1746 -0.149859 -4.077866 2.000000 + MO| 1747 -0.149859 -4.077866 2.000000 + MO| 1748 -0.149684 -4.073107 2.000000 + MO| 1749 -0.149566 -4.069887 2.000000 + MO| 1750 -0.149547 -4.069380 2.000000 + MO| 1751 -0.149537 -4.069096 2.000000 + MO| 1752 -0.149537 -4.069096 2.000000 + MO| 1753 -0.149526 -4.068799 2.000000 + MO| 1754 -0.149526 -4.068799 2.000000 + MO| 1755 -0.149515 -4.068505 2.000000 + MO| 1756 -0.149064 -4.056232 2.000000 + MO| 1757 -0.149064 -4.056232 2.000000 + MO| 1758 -0.146684 -3.991463 2.000000 + MO| 1759 -0.146684 -3.991463 2.000000 + MO| 1760 -0.145906 -3.970299 2.000000 + MO| 1761 -0.145763 -3.966420 2.000000 + MO| 1762 -0.145644 -3.963172 2.000000 + MO| 1763 -0.145619 -3.962490 2.000000 + MO| 1764 -0.145619 -3.962490 2.000000 + MO| 1765 -0.145607 -3.962181 2.000000 + MO| 1766 -0.145607 -3.962181 2.000000 + MO| 1767 -0.145577 -3.961348 2.000000 + MO| 1768 -0.145572 -3.961220 2.000000 + MO| 1769 -0.145568 -3.961105 2.000000 + MO| 1770 -0.145568 -3.961105 2.000000 + MO| 1771 -0.145553 -3.960703 2.000000 + MO| 1772 -0.145550 -3.960606 2.000000 + MO| 1773 -0.145550 -3.960606 2.000000 + MO| 1774 -0.145103 -3.948453 2.000000 + MO| 1775 -0.145103 -3.948453 2.000000 + MO| 1776 -0.143182 -3.896191 2.000000 + MO| 1777 -0.143182 -3.896191 2.000000 + MO| 1778 -0.143077 -3.893313 2.000000 + MO| 1779 -0.142970 -3.890401 2.000000 + MO| 1780 -0.142956 -3.890024 2.000000 + MO| 1781 -0.142956 -3.890024 2.000000 + MO| 1782 -0.142953 -3.889961 2.000000 + MO| 1783 -0.142953 -3.889961 2.000000 + MO| 1784 -0.142953 -3.889944 2.000000 + MO| 1785 -0.142950 -3.889864 2.000000 + MO| 1786 -0.142859 -3.887404 2.000000 + MO| 1787 -0.142859 -3.887404 2.000000 + MO| 1788 -0.142568 -3.879485 2.000000 + MO| 1789 -0.142568 -3.879485 2.000000 + MO| 1790 -0.142460 -3.876524 2.000000 + MO| 1791 -0.142411 -3.875208 2.000000 + MO| 1792 -0.142408 -3.875123 2.000000 + MO| 1793 -0.142353 -3.873617 2.000000 + MO| 1794 -0.142353 -3.873617 2.000000 + MO| 1795 -0.142346 -3.873434 2.000000 + MO| 1796 -0.142346 -3.873434 2.000000 + MO| 1797 -0.142341 -3.873306 2.000000 + MO| 1798 -0.141681 -3.855339 2.000000 + MO| 1799 -0.141681 -3.855339 2.000000 + MO| 1800 -0.140214 -3.815409 2.000000 + MO| 1801 -0.139977 -3.808965 2.000000 + MO| 1802 -0.139977 -3.808965 2.000000 + MO| 1803 -0.139273 -3.789818 2.000000 + MO| 1804 -0.139264 -3.789578 2.000000 + MO| 1805 -0.139264 -3.789578 2.000000 + MO| 1806 -0.139262 -3.789522 2.000000 + MO| 1807 -0.139256 -3.789346 2.000000 + MO| 1808 -0.139256 -3.789345 2.000000 + MO| 1809 -0.139202 -3.787884 2.000000 + MO| 1810 -0.138821 -3.777519 2.000000 + MO| 1811 -0.138821 -3.777518 2.000000 + MO| 1812 -0.136256 -3.707717 2.000000 + MO| 1813 -0.136256 -3.707717 2.000000 + MO| 1814 -0.136201 -3.706209 2.000000 + MO| 1815 -0.136201 -3.706209 2.000000 + MO| 1816 -0.136196 -3.706081 2.000000 + MO| 1817 -0.136158 -3.705059 2.000000 + MO| 1818 -0.135959 -3.699622 2.000000 + MO| 1819 -0.135848 -3.696624 2.000000 + MO| 1820 -0.135848 -3.696624 2.000000 + MO| 1821 -0.135561 -3.688815 2.000000 + MO| 1822 -0.135530 -3.687966 2.000000 + MO| 1823 -0.135511 -3.687430 2.000000 + MO| 1824 -0.135511 -3.687430 2.000000 + MO| 1825 -0.135492 -3.686927 2.000000 + MO| 1826 -0.135492 -3.686927 2.000000 + MO| 1827 -0.135478 -3.686544 2.000000 + MO| 1828 -0.135190 -3.678715 2.000000 + MO| 1829 -0.135190 -3.678715 2.000000 + MO| 1830 -0.134947 -3.672098 2.000000 + MO| 1831 -0.134947 -3.672098 2.000000 + MO| 1832 -0.134918 -3.671301 2.000000 + MO| 1833 -0.134889 -3.670508 2.000000 + MO| 1834 -0.134411 -3.657508 2.000000 + MO| 1835 -0.134411 -3.657508 2.000000 + MO| 1836 -0.133394 -3.629834 2.000000 + MO| 1837 -0.133394 -3.629834 2.000000 + MO| 1838 -0.133382 -3.629519 2.000000 + MO| 1839 -0.133295 -3.627144 2.000000 + MO| 1840 -0.133167 -3.623668 2.000000 + MO| 1841 -0.133167 -3.623668 2.000000 + MO| 1842 -0.131075 -3.566746 2.000000 + MO| 1843 -0.130472 -3.550323 2.000000 + MO| 1844 -0.130472 -3.550323 2.000000 + MO| 1845 -0.130199 -3.542900 2.000000 + MO| 1846 -0.130001 -3.537520 2.000000 + MO| 1847 -0.130001 -3.537520 2.000000 + MO| 1848 -0.129479 -3.523303 2.000000 + MO| 1849 -0.129479 -3.523303 2.000000 + MO| 1850 -0.129467 -3.522979 2.000000 + MO| 1851 -0.129392 -3.520944 2.000000 + MO| 1852 -0.129392 -3.520944 2.000000 + MO| 1853 -0.129385 -3.520735 2.000000 + MO| 1854 -0.128213 -3.488852 2.000000 + MO| 1855 -0.124919 -3.399208 2.000000 + MO| 1856 -0.124578 -3.389935 2.000000 + MO| 1857 -0.124578 -3.389935 2.000000 + MO| 1858 -0.124233 -3.380548 2.000000 + MO| 1859 -0.124232 -3.380529 2.000000 + MO| 1860 -0.124212 -3.379971 2.000000 + MO| 1861 -0.124212 -3.379971 2.000000 + MO| 1862 -0.124209 -3.379902 2.000000 + MO| 1863 -0.124209 -3.379902 2.000000 + MO| 1864 -0.124192 -3.379424 2.000000 + MO| 1865 -0.123905 -3.371640 2.000000 + MO| 1866 -0.123905 -3.371640 2.000000 + MO| 1867 -0.121228 -3.298772 2.000000 + MO| 1868 -0.116141 -3.160360 2.000000 + MO| 1869 -0.116141 -3.160360 2.000000 + MO| 1870 -0.075768 -2.061740 0.000000 + MO| 1871 -0.075768 -2.061740 0.000000 + MO| 1872 -0.058703 -1.597382 0.000000 + MO| 1873 -0.058703 -1.597382 0.000000 + MO| 1874 -0.054028 -1.470169 0.000000 + MO| 1875 -0.054028 -1.470169 0.000000 + MO| 1876 -0.054001 -1.469450 0.000000 + MO| 1877 -0.053727 -1.461987 0.000000 + MO| 1878 -0.053616 -1.458960 0.000000 + MO| 1879 -0.053616 -1.458959 0.000000 + MO| 1880 -0.048753 -1.326640 0.000000 + MO| 1881 -0.048725 -1.325868 0.000000 + MO| 1882 -0.048725 -1.325867 0.000000 + MO| 1883 -0.048725 -1.325866 0.000000 + MO| 1884 -0.048709 -1.325429 0.000000 + MO| 1885 -0.048704 -1.325315 0.000000 + MO| 1886 -0.048704 -1.325313 0.000000 + MO| 1887 -0.048703 -1.325275 0.000000 + MO| 1888 -0.048702 -1.325237 0.000000 + MO| 1889 -0.048702 -1.325235 0.000000 + MO| 1890 -0.048698 -1.325146 0.000000 + MO| 1891 -0.048688 -1.324865 0.000000 + MO| 1892 -0.048688 -1.324864 0.000000 + MO| 1893 -0.048677 -1.324578 0.000000 + MO| 1894 -0.048677 -1.324570 0.000000 + MO| 1895 -0.048677 -1.324568 0.000000 + MO| 1896 -0.048634 -1.323393 0.000000 + MO| 1897 -0.048634 -1.323392 0.000000 + MO| 1898 -0.048602 -1.322528 0.000000 + MO| 1899 -0.048602 -1.322527 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116141 a.u. -3.160360 eV + MO| Band gap: 0.040374 a.u. 1.098621 eV + + 17 Broy./Diag. 0.40E+00 11.3 0.00007820 -12545.9850956880 -1.18E-03 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 17 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838070 -77.227810 2.000000 + MO| 2 -2.838026 -77.226619 2.000000 + MO| 3 -2.838026 -77.226619 2.000000 + MO| 4 -2.837885 -77.222767 2.000000 + MO| 5 -2.837816 -77.220889 2.000000 + MO| 6 -2.837816 -77.220889 2.000000 + MO| 7 -2.837381 -77.209053 2.000000 + MO| 8 -2.837381 -77.209053 2.000000 + MO| 9 -2.837380 -77.209042 2.000000 + MO| 10 -2.837292 -77.206649 2.000000 + MO| 11 -2.837292 -77.206641 2.000000 + MO| 12 -2.837292 -77.206641 2.000000 + MO| 13 -2.837226 -77.204834 2.000000 + MO| 14 -2.837208 -77.204364 2.000000 + MO| 15 -2.837208 -77.204364 2.000000 + MO| 16 -2.837186 -77.203754 2.000000 + MO| 17 -2.837185 -77.203736 2.000000 + MO| 18 -2.837185 -77.203736 2.000000 + MO| 19 -2.837173 -77.203417 2.000000 + MO| 20 -2.837156 -77.202952 2.000000 + MO| 21 -2.837149 -77.202760 2.000000 + MO| 22 -2.837149 -77.202760 2.000000 + MO| 23 -2.837142 -77.202553 2.000000 + MO| 24 -2.837140 -77.202508 2.000000 + MO| 25 -2.837140 -77.202508 2.000000 + MO| 26 -2.837131 -77.202266 2.000000 + MO| 27 -2.837131 -77.202266 2.000000 + MO| 28 -2.837114 -77.201802 2.000000 + MO| 29 -2.837106 -77.201582 2.000000 + MO| 30 -2.837106 -77.201582 2.000000 + MO| 31 -2.837088 -77.201079 2.000000 + MO| 32 -2.837085 -77.200996 2.000000 + MO| 33 -2.837085 -77.200996 2.000000 + MO| 34 -2.837084 -77.200995 2.000000 + MO| 35 -2.837081 -77.200897 2.000000 + MO| 36 -2.837081 -77.200897 2.000000 + MO| 37 -2.837072 -77.200659 2.000000 + MO| 38 -2.837072 -77.200653 2.000000 + MO| 39 -2.837062 -77.200386 2.000000 + MO| 40 -2.837062 -77.200386 2.000000 + MO| 41 -2.837054 -77.200179 2.000000 + MO| 42 -2.837051 -77.200094 2.000000 + MO| 43 -2.837051 -77.200094 2.000000 + MO| 44 -2.837037 -77.199699 2.000000 + MO| 45 -2.837037 -77.199699 2.000000 + MO| 46 -2.837020 -77.199242 2.000000 + MO| 47 -2.837019 -77.199212 2.000000 + MO| 48 -2.837019 -77.199212 2.000000 + MO| 49 -2.837013 -77.199047 2.000000 + MO| 50 -2.837011 -77.198988 2.000000 + MO| 51 -2.837011 -77.198988 2.000000 + MO| 52 -2.837011 -77.198987 2.000000 + MO| 53 -2.837004 -77.198815 2.000000 + MO| 54 -2.837004 -77.198815 2.000000 + MO| 55 -2.837002 -77.198762 2.000000 + MO| 56 -2.837002 -77.198762 2.000000 + MO| 57 -2.836999 -77.198674 2.000000 + MO| 58 -2.836997 -77.198611 2.000000 + MO| 59 -2.836989 -77.198392 2.000000 + MO| 60 -2.836989 -77.198392 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-5.001763 2.000000 + MO| 1590 -0.183377 -4.989943 2.000000 + MO| 1591 -0.183320 -4.988390 2.000000 + MO| 1592 -0.183320 -4.988390 2.000000 + MO| 1593 -0.183293 -4.987650 2.000000 + MO| 1594 -0.183268 -4.986985 2.000000 + MO| 1595 -0.183228 -4.985893 2.000000 + MO| 1596 -0.183204 -4.985240 2.000000 + MO| 1597 -0.183204 -4.985240 2.000000 + MO| 1598 -0.183197 -4.985052 2.000000 + MO| 1599 -0.183197 -4.985052 2.000000 + MO| 1600 -0.183184 -4.984687 2.000000 + MO| 1601 -0.183149 -4.983724 2.000000 + MO| 1602 -0.183114 -4.982796 2.000000 + MO| 1603 -0.183114 -4.982796 2.000000 + MO| 1604 -0.182847 -4.975527 2.000000 + MO| 1605 -0.182847 -4.975527 2.000000 + MO| 1606 -0.182135 -4.956154 2.000000 + MO| 1607 -0.182135 -4.956154 2.000000 + MO| 1608 -0.181566 -4.940672 2.000000 + MO| 1609 -0.181554 -4.940333 2.000000 + MO| 1610 -0.181509 -4.939103 2.000000 + MO| 1611 -0.181506 -4.939030 2.000000 + MO| 1612 -0.181506 -4.939030 2.000000 + MO| 1613 -0.181493 -4.938684 2.000000 + MO| 1614 -0.181493 -4.938684 2.000000 + MO| 1615 -0.181485 -4.938471 2.000000 + MO| 1616 -0.181440 -4.937244 2.000000 + MO| 1617 -0.181311 -4.933723 2.000000 + MO| 1618 -0.181311 -4.933723 2.000000 + MO| 1619 -0.181126 -4.928677 2.000000 + MO| 1620 -0.181126 -4.928677 2.000000 + MO| 1621 -0.180875 -4.921858 2.000000 + MO| 1622 -0.180873 -4.921793 2.000000 + MO| 1623 -0.180872 -4.921775 2.000000 + MO| 1624 -0.180872 -4.921775 2.000000 + MO| 1625 -0.180864 -4.921557 2.000000 + MO| 1626 -0.180864 -4.921557 2.000000 + MO| 1627 -0.180765 -4.918867 2.000000 + MO| 1628 -0.180467 -4.910750 2.000000 + MO| 1629 -0.180311 -4.906520 2.000000 + MO| 1630 -0.180311 -4.906520 2.000000 + MO| 1631 -0.178851 -4.866770 2.000000 + MO| 1632 -0.178851 -4.866770 2.000000 + MO| 1633 -0.178823 -4.866018 2.000000 + MO| 1634 -0.178692 -4.862466 2.000000 + MO| 1635 -0.178692 -4.862466 2.000000 + MO| 1636 -0.178183 -4.848602 2.000000 + MO| 1637 -0.177900 -4.840912 2.000000 + MO| 1638 -0.177900 -4.840912 2.000000 + MO| 1639 -0.177481 -4.829498 2.000000 + MO| 1640 -0.177470 -4.829194 2.000000 + MO| 1641 -0.177470 -4.829194 2.000000 + MO| 1642 -0.177467 -4.829135 2.000000 + MO| 1643 -0.177460 -4.828921 2.000000 + MO| 1644 -0.177460 -4.828921 2.000000 + MO| 1645 -0.177459 -4.828904 2.000000 + MO| 1646 -0.177438 -4.828332 2.000000 + MO| 1647 -0.177438 -4.828332 2.000000 + MO| 1648 -0.176375 -4.799412 2.000000 + MO| 1649 -0.176375 -4.799412 2.000000 + MO| 1650 -0.176325 -4.798052 2.000000 + MO| 1651 -0.175718 -4.781534 2.000000 + MO| 1652 -0.175712 -4.781371 2.000000 + MO| 1653 -0.175692 -4.780822 2.000000 + MO| 1654 -0.175692 -4.780821 2.000000 + MO| 1655 -0.175642 -4.779456 2.000000 + MO| 1656 -0.175611 -4.778624 2.000000 + MO| 1657 -0.175611 -4.778624 2.000000 + MO| 1658 -0.175600 -4.778326 2.000000 + MO| 1659 -0.175595 -4.778194 2.000000 + MO| 1660 -0.175595 -4.778194 2.000000 + MO| 1661 -0.175572 -4.777558 2.000000 + MO| 1662 -0.175561 -4.777262 2.000000 + MO| 1663 -0.175561 -4.777262 2.000000 + MO| 1664 -0.175461 -4.774538 2.000000 + MO| 1665 -0.175461 -4.774538 2.000000 + MO| 1666 -0.169853 -4.621935 2.000000 + MO| 1667 -0.169853 -4.621934 2.000000 + MO| 1668 -0.168679 -4.589998 2.000000 + MO| 1669 -0.168605 -4.587978 2.000000 + MO| 1670 -0.168547 -4.586402 2.000000 + MO| 1671 -0.168547 -4.586389 2.000000 + MO| 1672 -0.168547 -4.586389 2.000000 + MO| 1673 -0.167444 -4.556382 2.000000 + MO| 1674 -0.167444 -4.556381 2.000000 + MO| 1675 -0.166459 -4.529574 2.000000 + MO| 1676 -0.166346 -4.526495 2.000000 + MO| 1677 -0.166346 -4.526495 2.000000 + MO| 1678 -0.166246 -4.523783 2.000000 + MO| 1679 -0.166246 -4.523783 2.000000 + MO| 1680 -0.166233 -4.523423 2.000000 + MO| 1681 -0.166131 -4.520653 2.000000 + MO| 1682 -0.166125 -4.520502 2.000000 + MO| 1683 -0.166125 -4.520501 2.000000 + MO| 1684 -0.164966 -4.488948 2.000000 + MO| 1685 -0.164966 -4.488948 2.000000 + MO| 1686 -0.164750 -4.483077 2.000000 + MO| 1687 -0.163838 -4.458270 2.000000 + MO| 1688 -0.163804 -4.457343 2.000000 + MO| 1689 -0.163789 -4.456929 2.000000 + MO| 1690 -0.163789 -4.456929 2.000000 + MO| 1691 -0.163775 -4.456544 2.000000 + MO| 1692 -0.163775 -4.456544 2.000000 + MO| 1693 -0.163769 -4.456384 2.000000 + MO| 1694 -0.163759 -4.456098 2.000000 + MO| 1695 -0.163759 -4.456098 2.000000 + MO| 1696 -0.163197 -4.440807 2.000000 + MO| 1697 -0.163197 -4.440807 2.000000 + MO| 1698 -0.163022 -4.436060 2.000000 + MO| 1699 -0.162988 -4.435136 2.000000 + MO| 1700 -0.162988 -4.435136 2.000000 + MO| 1701 -0.162943 -4.433897 2.000000 + MO| 1702 -0.162261 -4.415360 2.000000 + MO| 1703 -0.162261 -4.415359 2.000000 + MO| 1704 -0.161358 -4.390786 2.000000 + MO| 1705 -0.161332 -4.390066 2.000000 + MO| 1706 -0.161332 -4.390066 2.000000 + MO| 1707 -0.161008 -4.381256 2.000000 + MO| 1708 -0.160979 -4.380472 2.000000 + MO| 1709 -0.160979 -4.380472 2.000000 + MO| 1710 -0.160582 -4.369656 2.000000 + MO| 1711 -0.160511 -4.367729 2.000000 + MO| 1712 -0.160508 -4.367636 2.000000 + MO| 1713 -0.160508 -4.367636 2.000000 + MO| 1714 -0.160274 -4.361291 2.000000 + MO| 1715 -0.160274 -4.361291 2.000000 + MO| 1716 -0.159535 -4.341164 2.000000 + MO| 1717 -0.159462 -4.339171 2.000000 + MO| 1718 -0.159462 -4.339171 2.000000 + MO| 1719 -0.159075 -4.328650 2.000000 + MO| 1720 -0.159034 -4.327527 2.000000 + MO| 1721 -0.159034 -4.327527 2.000000 + MO| 1722 -0.157796 -4.293852 2.000000 + MO| 1723 -0.157744 -4.292426 2.000000 + MO| 1724 -0.157732 -4.292116 2.000000 + MO| 1725 -0.157732 -4.292116 2.000000 + MO| 1726 -0.157451 -4.284451 2.000000 + MO| 1727 -0.157451 -4.284451 2.000000 + MO| 1728 -0.155750 -4.238160 2.000000 + MO| 1729 -0.155750 -4.238160 2.000000 + MO| 1730 -0.154890 -4.214762 2.000000 + MO| 1731 -0.154875 -4.214365 2.000000 + MO| 1732 -0.154875 -4.214365 2.000000 + MO| 1733 -0.154797 -4.212232 2.000000 + MO| 1734 -0.152781 -4.157393 2.000000 + MO| 1735 -0.152748 -4.156490 2.000000 + MO| 1736 -0.152748 -4.156490 2.000000 + MO| 1737 -0.152541 -4.150854 2.000000 + MO| 1738 -0.152541 -4.150854 2.000000 + MO| 1739 -0.152252 -4.142990 2.000000 + MO| 1740 -0.150219 -4.087665 2.000000 + MO| 1741 -0.150136 -4.085413 2.000000 + MO| 1742 -0.150136 -4.085413 2.000000 + MO| 1743 -0.150120 -4.084974 2.000000 + MO| 1744 -0.150111 -4.084734 2.000000 + MO| 1745 -0.150111 -4.084734 2.000000 + MO| 1746 -0.149833 -4.077152 2.000000 + MO| 1747 -0.149833 -4.077152 2.000000 + MO| 1748 -0.149658 -4.072392 2.000000 + MO| 1749 -0.149539 -4.069172 2.000000 + MO| 1750 -0.149521 -4.068667 2.000000 + MO| 1751 -0.149510 -4.068382 2.000000 + MO| 1752 -0.149510 -4.068382 2.000000 + MO| 1753 -0.149499 -4.068085 2.000000 + MO| 1754 -0.149499 -4.068085 2.000000 + MO| 1755 -0.149489 -4.067791 2.000000 + MO| 1756 -0.149038 -4.055518 2.000000 + MO| 1757 -0.149038 -4.055518 2.000000 + MO| 1758 -0.146657 -3.990744 2.000000 + MO| 1759 -0.146657 -3.990744 2.000000 + MO| 1760 -0.145879 -3.969580 2.000000 + MO| 1761 -0.145737 -3.965702 2.000000 + MO| 1762 -0.145617 -3.962453 2.000000 + MO| 1763 -0.145592 -3.961772 2.000000 + MO| 1764 -0.145592 -3.961772 2.000000 + MO| 1765 -0.145581 -3.961464 2.000000 + MO| 1766 -0.145581 -3.961463 2.000000 + MO| 1767 -0.145551 -3.960632 2.000000 + MO| 1768 -0.145546 -3.960505 2.000000 + MO| 1769 -0.145542 -3.960390 2.000000 + MO| 1770 -0.145542 -3.960390 2.000000 + MO| 1771 -0.145527 -3.959988 2.000000 + MO| 1772 -0.145523 -3.959892 2.000000 + MO| 1773 -0.145523 -3.959892 2.000000 + MO| 1774 -0.145077 -3.947739 2.000000 + MO| 1775 -0.145077 -3.947739 2.000000 + MO| 1776 -0.143156 -3.895477 2.000000 + MO| 1777 -0.143156 -3.895477 2.000000 + MO| 1778 -0.143050 -3.892599 2.000000 + MO| 1779 -0.142944 -3.889691 2.000000 + MO| 1780 -0.142930 -3.889317 2.000000 + MO| 1781 -0.142930 -3.889317 2.000000 + MO| 1782 -0.142927 -3.889254 2.000000 + MO| 1783 -0.142927 -3.889254 2.000000 + MO| 1784 -0.142927 -3.889236 2.000000 + MO| 1785 -0.142924 -3.889159 2.000000 + MO| 1786 -0.142833 -3.886693 2.000000 + MO| 1787 -0.142833 -3.886693 2.000000 + MO| 1788 -0.142542 -3.878771 2.000000 + MO| 1789 -0.142542 -3.878771 2.000000 + MO| 1790 -0.142433 -3.875809 2.000000 + MO| 1791 -0.142385 -3.874493 2.000000 + MO| 1792 -0.142382 -3.874406 2.000000 + MO| 1793 -0.142327 -3.872903 2.000000 + MO| 1794 -0.142327 -3.872903 2.000000 + MO| 1795 -0.142320 -3.872720 2.000000 + MO| 1796 -0.142320 -3.872719 2.000000 + MO| 1797 -0.142315 -3.872592 2.000000 + MO| 1798 -0.141655 -3.854623 2.000000 + MO| 1799 -0.141655 -3.854623 2.000000 + MO| 1800 -0.140187 -3.814690 2.000000 + MO| 1801 -0.139951 -3.808247 2.000000 + MO| 1802 -0.139951 -3.808247 2.000000 + MO| 1803 -0.139247 -3.789102 2.000000 + MO| 1804 -0.139238 -3.788862 2.000000 + MO| 1805 -0.139238 -3.788862 2.000000 + MO| 1806 -0.139236 -3.788806 2.000000 + MO| 1807 -0.139230 -3.788630 2.000000 + MO| 1808 -0.139230 -3.788630 2.000000 + MO| 1809 -0.139176 -3.787166 2.000000 + MO| 1810 -0.138795 -3.776800 2.000000 + MO| 1811 -0.138795 -3.776800 2.000000 + MO| 1812 -0.136230 -3.707007 2.000000 + MO| 1813 -0.136230 -3.707007 2.000000 + MO| 1814 -0.136175 -3.705506 2.000000 + MO| 1815 -0.136175 -3.705506 2.000000 + MO| 1816 -0.136170 -3.705377 2.000000 + MO| 1817 -0.136132 -3.704353 2.000000 + MO| 1818 -0.135932 -3.698908 2.000000 + MO| 1819 -0.135822 -3.695913 2.000000 + MO| 1820 -0.135822 -3.695913 2.000000 + MO| 1821 -0.135535 -3.688101 2.000000 + MO| 1822 -0.135504 -3.687251 2.000000 + MO| 1823 -0.135484 -3.686715 2.000000 + MO| 1824 -0.135484 -3.686715 2.000000 + MO| 1825 -0.135466 -3.686213 2.000000 + MO| 1826 -0.135466 -3.686213 2.000000 + MO| 1827 -0.135452 -3.685831 2.000000 + MO| 1828 -0.135164 -3.678002 2.000000 + MO| 1829 -0.135164 -3.678002 2.000000 + MO| 1830 -0.134921 -3.671384 2.000000 + MO| 1831 -0.134921 -3.671384 2.000000 + MO| 1832 -0.134892 -3.670587 2.000000 + MO| 1833 -0.134862 -3.669794 2.000000 + MO| 1834 -0.134385 -3.656792 2.000000 + MO| 1835 -0.134385 -3.656792 2.000000 + MO| 1836 -0.133368 -3.629133 2.000000 + MO| 1837 -0.133368 -3.629133 2.000000 + MO| 1838 -0.133357 -3.628817 2.000000 + MO| 1839 -0.133269 -3.626441 2.000000 + MO| 1840 -0.133142 -3.622967 2.000000 + MO| 1841 -0.133142 -3.622967 2.000000 + MO| 1842 -0.131049 -3.566033 2.000000 + MO| 1843 -0.130446 -3.549609 2.000000 + MO| 1844 -0.130446 -3.549609 2.000000 + MO| 1845 -0.130173 -3.542188 2.000000 + MO| 1846 -0.129975 -3.536805 2.000000 + MO| 1847 -0.129975 -3.536805 2.000000 + MO| 1848 -0.129454 -3.522610 2.000000 + MO| 1849 -0.129454 -3.522610 2.000000 + MO| 1850 -0.129442 -3.522290 2.000000 + MO| 1851 -0.129367 -3.520250 2.000000 + MO| 1852 -0.129367 -3.520250 2.000000 + MO| 1853 -0.129359 -3.520035 2.000000 + MO| 1854 -0.128188 -3.488162 2.000000 + MO| 1855 -0.124892 -3.398489 2.000000 + MO| 1856 -0.124552 -3.389219 2.000000 + MO| 1857 -0.124552 -3.389219 2.000000 + MO| 1858 -0.124207 -3.379836 2.000000 + MO| 1859 -0.124206 -3.379816 2.000000 + MO| 1860 -0.124186 -3.379260 2.000000 + MO| 1861 -0.124186 -3.379260 2.000000 + MO| 1862 -0.124183 -3.379192 2.000000 + MO| 1863 -0.124183 -3.379192 2.000000 + MO| 1864 -0.124165 -3.378711 2.000000 + MO| 1865 -0.123879 -3.370924 2.000000 + MO| 1866 -0.123879 -3.370924 2.000000 + MO| 1867 -0.121201 -3.298036 2.000000 + MO| 1868 -0.116115 -3.159648 2.000000 + MO| 1869 -0.116115 -3.159648 2.000000 + MO| 1870 -0.075740 -2.060991 0.000000 + MO| 1871 -0.075740 -2.060991 0.000000 + MO| 1872 -0.058677 -1.596673 0.000000 + MO| 1873 -0.058677 -1.596673 0.000000 + MO| 1874 -0.054002 -1.469474 0.000000 + MO| 1875 -0.054002 -1.469473 0.000000 + MO| 1876 -0.053976 -1.468756 0.000000 + MO| 1877 -0.053701 -1.461292 0.000000 + MO| 1878 -0.053590 -1.458265 0.000000 + MO| 1879 -0.053590 -1.458265 0.000000 + MO| 1880 -0.048728 -1.325946 0.000000 + MO| 1881 -0.048699 -1.325173 0.000000 + MO| 1882 -0.048699 -1.325171 0.000000 + MO| 1883 -0.048699 -1.325170 0.000000 + MO| 1884 -0.048683 -1.324734 0.000000 + MO| 1885 -0.048679 -1.324623 0.000000 + MO| 1886 -0.048679 -1.324622 0.000000 + MO| 1887 -0.048678 -1.324583 0.000000 + MO| 1888 -0.048676 -1.324545 0.000000 + MO| 1889 -0.048676 -1.324544 0.000000 + MO| 1890 -0.048673 -1.324455 0.000000 + MO| 1891 -0.048662 -1.324172 0.000000 + MO| 1892 -0.048662 -1.324171 0.000000 + MO| 1893 -0.048652 -1.323883 0.000000 + MO| 1894 -0.048652 -1.323877 0.000000 + MO| 1895 -0.048652 -1.323875 0.000000 + MO| 1896 -0.048608 -1.322697 0.000000 + MO| 1897 -0.048608 -1.322696 0.000000 + MO| 1898 -0.048576 -1.321829 0.000000 + MO| 1899 -0.048576 -1.321828 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116115 a.u. -3.159648 eV + MO| Band gap: 0.040375 a.u. 1.098657 eV + + 18 Broy./Diag. 0.40E+00 10.8 0.00006105 -12545.9859366276 -8.41E-04 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 18 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838054 -77.227379 2.000000 + MO| 2 -2.838009 -77.226165 2.000000 + MO| 3 -2.838009 -77.226165 2.000000 + MO| 4 -2.837870 -77.222376 2.000000 + MO| 5 -2.837802 -77.220522 2.000000 + MO| 6 -2.837802 -77.220522 2.000000 + MO| 7 -2.837366 -77.208660 2.000000 + MO| 8 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2.000000 + MO| 34 -2.837067 -77.200514 2.000000 + MO| 35 -2.837063 -77.200413 2.000000 + MO| 36 -2.837063 -77.200413 2.000000 + MO| 37 -2.837055 -77.200190 2.000000 + MO| 38 -2.837054 -77.200175 2.000000 + MO| 39 -2.837045 -77.199917 2.000000 + MO| 40 -2.837045 -77.199917 2.000000 + MO| 41 -2.837037 -77.199707 2.000000 + MO| 42 -2.837034 -77.199628 2.000000 + MO| 43 -2.837034 -77.199628 2.000000 + MO| 44 -2.837020 -77.199228 2.000000 + MO| 45 -2.837020 -77.199228 2.000000 + MO| 46 -2.837003 -77.198778 2.000000 + MO| 47 -2.837002 -77.198742 2.000000 + MO| 48 -2.837002 -77.198742 2.000000 + MO| 49 -2.836995 -77.198568 2.000000 + MO| 50 -2.836993 -77.198508 2.000000 + MO| 51 -2.836993 -77.198508 2.000000 + MO| 52 -2.836993 -77.198501 2.000000 + MO| 53 -2.836987 -77.198334 2.000000 + MO| 54 -2.836987 -77.198334 2.000000 + MO| 55 -2.836985 -77.198294 2.000000 + MO| 56 -2.836985 -77.198294 2.000000 + MO| 57 -2.836982 -77.198210 2.000000 + MO| 58 -2.836980 -77.198142 2.000000 + MO| 59 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MO| 1538 -0.190248 -5.176918 2.000000 + MO| 1539 -0.190248 -5.176918 2.000000 + MO| 1540 -0.189728 -5.162765 2.000000 + MO| 1541 -0.189728 -5.162765 2.000000 + MO| 1542 -0.189533 -5.157447 2.000000 + MO| 1543 -0.189153 -5.147118 2.000000 + MO| 1544 -0.189105 -5.145808 2.000000 + MO| 1545 -0.189105 -5.145807 2.000000 + MO| 1546 -0.189064 -5.144695 2.000000 + MO| 1547 -0.188969 -5.142098 2.000000 + MO| 1548 -0.188869 -5.139400 2.000000 + MO| 1549 -0.188869 -5.139400 2.000000 + MO| 1550 -0.188839 -5.138565 2.000000 + MO| 1551 -0.188839 -5.138564 2.000000 + MO| 1552 -0.188462 -5.128322 2.000000 + MO| 1553 -0.188462 -5.128322 2.000000 + MO| 1554 -0.188352 -5.125317 2.000000 + MO| 1555 -0.187928 -5.113774 2.000000 + MO| 1556 -0.187896 -5.112910 2.000000 + MO| 1557 -0.187896 -5.112910 2.000000 + MO| 1558 -0.187738 -5.108621 2.000000 + MO| 1559 -0.187738 -5.108621 2.000000 + MO| 1560 -0.187681 -5.107049 2.000000 + MO| 1561 -0.187399 -5.099394 2.000000 + MO| 1562 -0.187338 -5.097714 2.000000 + MO| 1563 -0.187334 -5.097618 2.000000 + MO| 1564 -0.187334 -5.097618 2.000000 + MO| 1565 -0.187320 -5.097241 2.000000 + MO| 1566 -0.187308 -5.096908 2.000000 + MO| 1567 -0.187308 -5.096907 2.000000 + MO| 1568 -0.187295 -5.096544 2.000000 + MO| 1569 -0.187295 -5.096544 2.000000 + MO| 1570 -0.186691 -5.080117 2.000000 + MO| 1571 -0.186691 -5.080116 2.000000 + MO| 1572 -0.184455 -5.019279 2.000000 + MO| 1573 -0.184418 -5.018271 2.000000 + MO| 1574 -0.184388 -5.017447 2.000000 + MO| 1575 -0.184388 -5.017447 2.000000 + MO| 1576 -0.184291 -5.014823 2.000000 + MO| 1577 -0.184265 -5.014107 2.000000 + MO| 1578 -0.184265 -5.014107 2.000000 + MO| 1579 -0.184243 -5.013508 2.000000 + MO| 1580 -0.184236 -5.013311 2.000000 + MO| 1581 -0.184236 -5.013311 2.000000 + MO| 1582 -0.184235 -5.013287 2.000000 + MO| 1583 -0.184235 -5.013287 2.000000 + MO| 1584 -0.184222 -5.012933 2.000000 + MO| 1585 -0.184211 -5.012640 2.000000 + MO| 1586 -0.184144 -5.010809 2.000000 + MO| 1587 -0.184144 -5.010809 2.000000 + MO| 1588 -0.183794 -5.001277 2.000000 + MO| 1589 -0.183794 -5.001277 2.000000 + MO| 1590 -0.183359 -4.989453 2.000000 + MO| 1591 -0.183302 -4.987902 2.000000 + MO| 1592 -0.183302 -4.987902 2.000000 + MO| 1593 -0.183275 -4.987163 2.000000 + MO| 1594 -0.183250 -4.986498 2.000000 + MO| 1595 -0.183210 -4.985405 2.000000 + MO| 1596 -0.183186 -4.984753 2.000000 + MO| 1597 -0.183186 -4.984753 2.000000 + MO| 1598 -0.183179 -4.984565 2.000000 + MO| 1599 -0.183179 -4.984565 2.000000 + MO| 1600 -0.183166 -4.984199 2.000000 + MO| 1601 -0.183131 -4.983237 2.000000 + MO| 1602 -0.183096 -4.982308 2.000000 + MO| 1603 -0.183096 -4.982308 2.000000 + MO| 1604 -0.182829 -4.975037 2.000000 + MO| 1605 -0.182829 -4.975037 2.000000 + MO| 1606 -0.182117 -4.955664 2.000000 + MO| 1607 -0.182117 -4.955664 2.000000 + MO| 1608 -0.181548 -4.940183 2.000000 + MO| 1609 -0.181536 -4.939847 2.000000 + MO| 1610 -0.181491 -4.938619 2.000000 + MO| 1611 -0.181488 -4.938543 2.000000 + MO| 1612 -0.181488 -4.938543 2.000000 + MO| 1613 -0.181475 -4.938196 2.000000 + MO| 1614 -0.181475 -4.938196 2.000000 + MO| 1615 -0.181468 -4.937983 2.000000 + MO| 1616 -0.181423 -4.936763 2.000000 + MO| 1617 -0.181293 -4.933237 2.000000 + MO| 1618 -0.181293 -4.933237 2.000000 + MO| 1619 -0.181108 -4.928191 2.000000 + MO| 1620 -0.181108 -4.928191 2.000000 + MO| 1621 -0.180857 -4.921365 2.000000 + MO| 1622 -0.180855 -4.921301 2.000000 + MO| 1623 -0.180854 -4.921283 2.000000 + MO| 1624 -0.180854 -4.921283 2.000000 + MO| 1625 -0.180846 -4.921065 2.000000 + MO| 1626 -0.180846 -4.921065 2.000000 + MO| 1627 -0.180747 -4.918382 2.000000 + MO| 1628 -0.180449 -4.910271 2.000000 + MO| 1629 -0.180294 -4.906036 2.000000 + MO| 1630 -0.180294 -4.906036 2.000000 + MO| 1631 -0.178833 -4.866298 2.000000 + MO| 1632 -0.178833 -4.866298 2.000000 + MO| 1633 -0.178806 -4.865548 2.000000 + MO| 1634 -0.178675 -4.861995 2.000000 + MO| 1635 -0.178675 -4.861995 2.000000 + MO| 1636 -0.178166 -4.848130 2.000000 + MO| 1637 -0.177883 -4.840437 2.000000 + MO| 1638 -0.177883 -4.840437 2.000000 + MO| 1639 -0.177463 -4.829019 2.000000 + MO| 1640 -0.177452 -4.828716 2.000000 + MO| 1641 -0.177452 -4.828716 2.000000 + MO| 1642 -0.177450 -4.828657 2.000000 + MO| 1643 -0.177442 -4.828443 2.000000 + MO| 1644 -0.177442 -4.828442 2.000000 + MO| 1645 -0.177442 -4.828430 2.000000 + MO| 1646 -0.177420 -4.827857 2.000000 + MO| 1647 -0.177420 -4.827857 2.000000 + MO| 1648 -0.176357 -4.798931 2.000000 + MO| 1649 -0.176357 -4.798931 2.000000 + MO| 1650 -0.176308 -4.797575 2.000000 + MO| 1651 -0.175700 -4.781049 2.000000 + MO| 1652 -0.175695 -4.780896 2.000000 + MO| 1653 -0.175674 -4.780340 2.000000 + MO| 1654 -0.175674 -4.780339 2.000000 + MO| 1655 -0.175624 -4.778973 2.000000 + MO| 1656 -0.175594 -4.778150 2.000000 + MO| 1657 -0.175594 -4.778150 2.000000 + MO| 1658 -0.175583 -4.777850 2.000000 + MO| 1659 -0.175578 -4.777716 2.000000 + MO| 1660 -0.175578 -4.777716 2.000000 + MO| 1661 -0.175555 -4.777081 2.000000 + MO| 1662 -0.175544 -4.776788 2.000000 + MO| 1663 -0.175544 -4.776788 2.000000 + MO| 1664 -0.175443 -4.774058 2.000000 + MO| 1665 -0.175443 -4.774058 2.000000 + MO| 1666 -0.169835 -4.621454 2.000000 + MO| 1667 -0.169835 -4.621454 2.000000 + MO| 1668 -0.168662 -4.589527 2.000000 + MO| 1669 -0.168587 -4.587489 2.000000 + MO| 1670 -0.168529 -4.585916 2.000000 + MO| 1671 -0.168529 -4.585899 2.000000 + MO| 1672 -0.168529 -4.585899 2.000000 + MO| 1673 -0.167426 -4.555903 2.000000 + MO| 1674 -0.167426 -4.555902 2.000000 + MO| 1675 -0.166441 -4.529100 2.000000 + MO| 1676 -0.166328 -4.526020 2.000000 + MO| 1677 -0.166328 -4.526020 2.000000 + MO| 1678 -0.166229 -4.523308 2.000000 + MO| 1679 -0.166229 -4.523308 2.000000 + MO| 1680 -0.166215 -4.522948 2.000000 + MO| 1681 -0.166113 -4.520177 2.000000 + MO| 1682 -0.166108 -4.520025 2.000000 + MO| 1683 -0.166108 -4.520025 2.000000 + MO| 1684 -0.164948 -4.488467 2.000000 + MO| 1685 -0.164948 -4.488467 2.000000 + MO| 1686 -0.164732 -4.482599 2.000000 + MO| 1687 -0.163821 -4.457792 2.000000 + MO| 1688 -0.163787 -4.456870 2.000000 + MO| 1689 -0.163772 -4.456453 2.000000 + MO| 1690 -0.163772 -4.456453 2.000000 + MO| 1691 -0.163757 -4.456068 2.000000 + MO| 1692 -0.163757 -4.456068 2.000000 + MO| 1693 -0.163752 -4.455906 2.000000 + MO| 1694 -0.163741 -4.455620 2.000000 + MO| 1695 -0.163741 -4.455620 2.000000 + MO| 1696 -0.163179 -4.440324 2.000000 + MO| 1697 -0.163179 -4.440324 2.000000 + MO| 1698 -0.163004 -4.435570 2.000000 + MO| 1699 -0.162970 -4.434646 2.000000 + MO| 1700 -0.162970 -4.434645 2.000000 + MO| 1701 -0.162925 -4.433407 2.000000 + MO| 1702 -0.162244 -4.414873 2.000000 + MO| 1703 -0.162244 -4.414873 2.000000 + MO| 1704 -0.161341 -4.390312 2.000000 + MO| 1705 -0.161314 -4.389584 2.000000 + MO| 1706 -0.161314 -4.389584 2.000000 + MO| 1707 -0.160990 -4.380771 2.000000 + MO| 1708 -0.160962 -4.379990 2.000000 + MO| 1709 -0.160962 -4.379990 2.000000 + MO| 1710 -0.160564 -4.369182 2.000000 + MO| 1711 -0.160494 -4.367254 2.000000 + MO| 1712 -0.160490 -4.367161 2.000000 + MO| 1713 -0.160490 -4.367161 2.000000 + MO| 1714 -0.160257 -4.360814 2.000000 + MO| 1715 -0.160257 -4.360814 2.000000 + MO| 1716 -0.159517 -4.340683 2.000000 + MO| 1717 -0.159444 -4.338690 2.000000 + MO| 1718 -0.159444 -4.338690 2.000000 + MO| 1719 -0.159057 -4.328173 2.000000 + MO| 1720 -0.159016 -4.327051 2.000000 + MO| 1721 -0.159016 -4.327051 2.000000 + MO| 1722 -0.157779 -4.293379 2.000000 + MO| 1723 -0.157726 -4.291953 2.000000 + MO| 1724 -0.157715 -4.291644 2.000000 + MO| 1725 -0.157715 -4.291644 2.000000 + MO| 1726 -0.157433 -4.283978 2.000000 + MO| 1727 -0.157433 -4.283978 2.000000 + MO| 1728 -0.155732 -4.237670 2.000000 + MO| 1729 -0.155732 -4.237670 2.000000 + MO| 1730 -0.154871 -4.214268 2.000000 + MO| 1731 -0.154857 -4.213871 2.000000 + MO| 1732 -0.154857 -4.213871 2.000000 + MO| 1733 -0.154778 -4.211737 2.000000 + MO| 1734 -0.152764 -4.156920 2.000000 + MO| 1735 -0.152730 -4.155994 2.000000 + MO| 1736 -0.152730 -4.155994 2.000000 + MO| 1737 -0.152524 -4.150382 2.000000 + MO| 1738 -0.152524 -4.150382 2.000000 + MO| 1739 -0.152234 -4.142495 2.000000 + MO| 1740 -0.150202 -4.087192 2.000000 + MO| 1741 -0.150119 -4.084937 2.000000 + MO| 1742 -0.150119 -4.084937 2.000000 + MO| 1743 -0.150103 -4.084499 2.000000 + MO| 1744 -0.150094 -4.084257 2.000000 + MO| 1745 -0.150094 -4.084257 2.000000 + MO| 1746 -0.149815 -4.076673 2.000000 + MO| 1747 -0.149815 -4.076673 2.000000 + MO| 1748 -0.149640 -4.071911 2.000000 + MO| 1749 -0.149522 -4.068693 2.000000 + MO| 1750 -0.149503 -4.068191 2.000000 + MO| 1751 -0.149493 -4.067905 2.000000 + MO| 1752 -0.149493 -4.067905 2.000000 + MO| 1753 -0.149482 -4.067609 2.000000 + MO| 1754 -0.149482 -4.067609 2.000000 + MO| 1755 -0.149471 -4.067315 2.000000 + MO| 1756 -0.149020 -4.055042 2.000000 + MO| 1757 -0.149020 -4.055042 2.000000 + MO| 1758 -0.146640 -3.990265 2.000000 + MO| 1759 -0.146640 -3.990265 2.000000 + MO| 1760 -0.145862 -3.969101 2.000000 + MO| 1761 -0.145719 -3.965223 2.000000 + MO| 1762 -0.145600 -3.961973 2.000000 + MO| 1763 -0.145575 -3.961293 2.000000 + MO| 1764 -0.145575 -3.961293 2.000000 + MO| 1765 -0.145564 -3.960985 2.000000 + MO| 1766 -0.145564 -3.960985 2.000000 + MO| 1767 -0.145533 -3.960154 2.000000 + MO| 1768 -0.145528 -3.960028 2.000000 + MO| 1769 -0.145524 -3.959912 2.000000 + MO| 1770 -0.145524 -3.959912 2.000000 + MO| 1771 -0.145509 -3.959511 2.000000 + MO| 1772 -0.145506 -3.959415 2.000000 + MO| 1773 -0.145506 -3.959415 2.000000 + MO| 1774 -0.145059 -3.947259 2.000000 + MO| 1775 -0.145059 -3.947259 2.000000 + MO| 1776 -0.143139 -3.895001 2.000000 + MO| 1777 -0.143139 -3.895001 2.000000 + MO| 1778 -0.143033 -3.892128 2.000000 + MO| 1779 -0.142926 -3.889225 2.000000 + MO| 1780 -0.142912 -3.888836 2.000000 + MO| 1781 -0.142912 -3.888836 2.000000 + MO| 1782 -0.142910 -3.888771 2.000000 + MO| 1783 -0.142910 -3.888771 2.000000 + MO| 1784 -0.142909 -3.888752 2.000000 + MO| 1785 -0.142906 -3.888678 2.000000 + MO| 1786 -0.142816 -3.886226 2.000000 + MO| 1787 -0.142816 -3.886226 2.000000 + MO| 1788 -0.142525 -3.878302 2.000000 + MO| 1789 -0.142525 -3.878302 2.000000 + MO| 1790 -0.142416 -3.875336 2.000000 + MO| 1791 -0.142367 -3.874011 2.000000 + MO| 1792 -0.142364 -3.873934 2.000000 + MO| 1793 -0.142309 -3.872419 2.000000 + MO| 1794 -0.142309 -3.872419 2.000000 + MO| 1795 -0.142302 -3.872236 2.000000 + MO| 1796 -0.142302 -3.872236 2.000000 + MO| 1797 -0.142297 -3.872108 2.000000 + MO| 1798 -0.141638 -3.854157 2.000000 + MO| 1799 -0.141638 -3.854157 2.000000 + MO| 1800 -0.140170 -3.814218 2.000000 + MO| 1801 -0.139933 -3.807777 2.000000 + MO| 1802 -0.139933 -3.807776 2.000000 + MO| 1803 -0.139229 -3.788619 2.000000 + MO| 1804 -0.139220 -3.788379 2.000000 + MO| 1805 -0.139220 -3.788379 2.000000 + MO| 1806 -0.139218 -3.788322 2.000000 + MO| 1807 -0.139212 -3.788146 2.000000 + MO| 1808 -0.139212 -3.788146 2.000000 + MO| 1809 -0.139158 -3.786693 2.000000 + MO| 1810 -0.138777 -3.776327 2.000000 + MO| 1811 -0.138777 -3.776327 2.000000 + MO| 1812 -0.136213 -3.706533 2.000000 + MO| 1813 -0.136213 -3.706533 2.000000 + MO| 1814 -0.136158 -3.705034 2.000000 + MO| 1815 -0.136158 -3.705034 2.000000 + MO| 1816 -0.136153 -3.704906 2.000000 + MO| 1817 -0.136115 -3.703879 2.000000 + MO| 1818 -0.135915 -3.698432 2.000000 + MO| 1819 -0.135805 -3.695438 2.000000 + MO| 1820 -0.135805 -3.695438 2.000000 + MO| 1821 -0.135518 -3.687626 2.000000 + MO| 1822 -0.135487 -3.686775 2.000000 + MO| 1823 -0.135467 -3.686240 2.000000 + MO| 1824 -0.135467 -3.686240 2.000000 + MO| 1825 -0.135448 -3.685739 2.000000 + MO| 1826 -0.135448 -3.685739 2.000000 + MO| 1827 -0.135434 -3.685356 2.000000 + MO| 1828 -0.135146 -3.677518 2.000000 + MO| 1829 -0.135146 -3.677518 2.000000 + MO| 1830 -0.134903 -3.670904 2.000000 + MO| 1831 -0.134903 -3.670904 2.000000 + MO| 1832 -0.134874 -3.670110 2.000000 + MO| 1833 -0.134845 -3.669317 2.000000 + MO| 1834 -0.134367 -3.656325 2.000000 + MO| 1835 -0.134367 -3.656325 2.000000 + MO| 1836 -0.133351 -3.628663 2.000000 + MO| 1837 -0.133351 -3.628663 2.000000 + MO| 1838 -0.133339 -3.628347 2.000000 + MO| 1839 -0.133252 -3.625970 2.000000 + MO| 1840 -0.133124 -3.622499 2.000000 + MO| 1841 -0.133124 -3.622499 2.000000 + MO| 1842 -0.131032 -3.565561 2.000000 + MO| 1843 -0.130428 -3.549134 2.000000 + MO| 1844 -0.130428 -3.549134 2.000000 + MO| 1845 -0.130156 -3.541714 2.000000 + MO| 1846 -0.129958 -3.536331 2.000000 + MO| 1847 -0.129958 -3.536331 2.000000 + MO| 1848 -0.129436 -3.522138 2.000000 + MO| 1849 -0.129436 -3.522138 2.000000 + MO| 1850 -0.129424 -3.521810 2.000000 + MO| 1851 -0.129350 -3.519792 2.000000 + MO| 1852 -0.129350 -3.519792 2.000000 + MO| 1853 -0.129342 -3.519579 2.000000 + MO| 1854 -0.128171 -3.487697 2.000000 + MO| 1855 -0.124875 -3.398020 2.000000 + MO| 1856 -0.124535 -3.388756 2.000000 + MO| 1857 -0.124535 -3.388756 2.000000 + MO| 1858 -0.124189 -3.379357 2.000000 + MO| 1859 -0.124189 -3.379342 2.000000 + MO| 1860 -0.124168 -3.378776 2.000000 + MO| 1861 -0.124168 -3.378776 2.000000 + MO| 1862 -0.124165 -3.378706 2.000000 + MO| 1863 -0.124165 -3.378706 2.000000 + MO| 1864 -0.124148 -3.378238 2.000000 + MO| 1865 -0.123862 -3.370462 2.000000 + MO| 1866 -0.123862 -3.370462 2.000000 + MO| 1867 -0.121184 -3.297587 2.000000 + MO| 1868 -0.116098 -3.159175 2.000000 + MO| 1869 -0.116098 -3.159175 2.000000 + MO| 1870 -0.075724 -2.060555 0.000000 + MO| 1871 -0.075724 -2.060555 0.000000 + MO| 1872 -0.058659 -1.596199 0.000000 + MO| 1873 -0.058659 -1.596199 0.000000 + MO| 1874 -0.053985 -1.469008 0.000000 + MO| 1875 -0.053985 -1.469007 0.000000 + MO| 1876 -0.053959 -1.468290 0.000000 + MO| 1877 -0.053684 -1.460824 0.000000 + MO| 1878 -0.053573 -1.457796 0.000000 + MO| 1879 -0.053573 -1.457796 0.000000 + MO| 1880 -0.048711 -1.325483 0.000000 + MO| 1881 -0.048682 -1.324708 0.000000 + MO| 1882 -0.048682 -1.324707 0.000000 + MO| 1883 -0.048682 -1.324706 0.000000 + MO| 1884 -0.048666 -1.324269 0.000000 + MO| 1885 -0.048662 -1.324150 0.000000 + MO| 1886 -0.048662 -1.324149 0.000000 + MO| 1887 -0.048660 -1.324110 0.000000 + MO| 1888 -0.048659 -1.324075 0.000000 + MO| 1889 -0.048659 -1.324073 0.000000 + MO| 1890 -0.048655 -1.323982 0.000000 + MO| 1891 -0.048645 -1.323705 0.000000 + MO| 1892 -0.048645 -1.323704 0.000000 + MO| 1893 -0.048635 -1.323417 0.000000 + MO| 1894 -0.048634 -1.323409 0.000000 + MO| 1895 -0.048634 -1.323408 0.000000 + MO| 1896 -0.048591 -1.322236 0.000000 + MO| 1897 -0.048591 -1.322236 0.000000 + MO| 1898 -0.048559 -1.321370 0.000000 + MO| 1899 -0.048559 -1.321369 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116098 a.u. -3.159175 eV + MO| Band gap: 0.040374 a.u. 1.098619 eV + + 19 Broy./Diag. 0.40E+00 11.2 0.00004439 -12545.9859967600 -6.01E-05 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 19 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838043 -77.227075 2.000000 + MO| 2 -2.837998 -77.225863 2.000000 + MO| 3 -2.837998 -77.225863 2.000000 + MO| 4 -2.837859 -77.222067 2.000000 + MO| 5 -2.837791 -77.220211 2.000000 + MO| 6 -2.837791 -77.220211 2.000000 + MO| 7 -2.837353 -77.208295 2.000000 + MO| 8 -2.837353 -77.208295 2.000000 + MO| 9 -2.837352 -77.208284 2.000000 + MO| 10 -2.837264 -77.205893 2.000000 + MO| 11 -2.837264 -77.205885 2.000000 + MO| 12 -2.837264 -77.205885 2.000000 + MO| 13 -2.837195 -77.203989 2.000000 + MO| 14 -2.837178 -77.203533 2.000000 + MO| 15 -2.837178 -77.203533 2.000000 + MO| 16 -2.837155 -77.202906 2.000000 + MO| 17 -2.837155 -77.202901 2.000000 + MO| 18 -2.837155 -77.202901 2.000000 + MO| 19 -2.837143 -77.202589 2.000000 + MO| 20 -2.837126 -77.202127 2.000000 + MO| 21 -2.837119 -77.201922 2.000000 + MO| 22 -2.837119 -77.201922 2.000000 + MO| 23 -2.837111 -77.201704 2.000000 + MO| 24 -2.837109 -77.201675 2.000000 + MO| 25 -2.837109 -77.201675 2.000000 + MO| 26 -2.837101 -77.201436 2.000000 + MO| 27 -2.837101 -77.201436 2.000000 + MO| 28 -2.837084 -77.200978 2.000000 + MO| 29 -2.837076 -77.200762 2.000000 + MO| 30 -2.837076 -77.200762 2.000000 + MO| 31 -2.837057 -77.200254 2.000000 + MO| 32 -2.837054 -77.200161 2.000000 + MO| 33 -2.837054 -77.200161 2.000000 + MO| 34 -2.837054 -77.200159 2.000000 + MO| 35 -2.837050 -77.200055 2.000000 + MO| 36 -2.837050 -77.200055 2.000000 + MO| 37 -2.837042 -77.199836 2.000000 + MO| 38 -2.837041 -77.199817 2.000000 + MO| 39 -2.837032 -77.199561 2.000000 + MO| 40 -2.837032 -77.199561 2.000000 + MO| 41 -2.837024 -77.199354 2.000000 + MO| 42 -2.837021 -77.199271 2.000000 + MO| 43 -2.837021 -77.199271 2.000000 + MO| 44 -2.837007 -77.198875 2.000000 + MO| 45 -2.837007 -77.198875 2.000000 + MO| 46 -2.836990 -77.198420 2.000000 + MO| 47 -2.836989 -77.198389 2.000000 + MO| 48 -2.836989 -77.198389 2.000000 + MO| 49 -2.836982 -77.198210 2.000000 + MO| 50 -2.836980 -77.198152 2.000000 + MO| 51 -2.836980 -77.198152 2.000000 + MO| 52 -2.836980 -77.198144 2.000000 + MO| 53 -2.836974 -77.197979 2.000000 + MO| 54 -2.836974 -77.197979 2.000000 + MO| 55 -2.836972 -77.197938 2.000000 + MO| 56 -2.836972 -77.197938 2.000000 + MO| 57 -2.836969 -77.197853 2.000000 + MO| 58 -2.836967 -77.197788 2.000000 + MO| 59 -2.836958 -77.197558 2.000000 + MO| 60 -2.836958 -77.197558 2.000000 + MO| 61 -2.836950 -77.197339 2.000000 + MO| 62 -2.836946 -77.197226 2.000000 + MO| 63 -2.836940 -77.197074 2.000000 + MO| 64 -2.836940 -77.197074 2.000000 + MO| 65 -2.836939 -77.197048 2.000000 + MO| 66 -2.836930 -77.196804 2.000000 + MO| 67 -2.836930 -77.196804 2.000000 + MO| 68 -2.836923 -77.196590 2.000000 + MO| 69 -2.836923 -77.196590 2.000000 + MO| 70 -2.836914 -77.196356 2.000000 + MO| 71 -2.836914 -77.196356 2.000000 + MO| 72 -2.836913 -77.196334 2.000000 + MO| 73 -2.836912 -77.196304 2.000000 + MO| 74 -2.836910 -77.196246 2.000000 + MO| 75 -2.836910 -77.196245 2.000000 + MO| 76 -2.836909 -77.196229 2.000000 + MO| 77 -2.836909 -77.196229 2.000000 + MO| 78 -2.836907 -77.196170 2.000000 + MO| 79 -2.836906 -77.196144 2.000000 + MO| 80 -2.836906 -77.196144 2.000000 + MO| 81 -2.836906 -77.196135 2.000000 + MO| 82 -2.836897 -77.195896 2.000000 + MO| 83 -2.836893 -77.195795 2.000000 + MO| 84 -2.836893 -77.195795 2.000000 + MO| 85 -2.836889 -77.195680 2.000000 + MO| 86 -2.836889 -77.195680 2.000000 + MO| 87 -2.836889 -77.195665 2.000000 + MO| 88 -2.836885 -77.195574 2.000000 + MO| 89 -2.836884 -77.195529 2.000000 + MO| 90 -2.836883 -77.195521 2.000000 + MO| 91 -2.836883 -77.195521 2.000000 + MO| 92 -2.836876 -77.195324 2.000000 + MO| 93 -2.836871 -77.195179 2.000000 + MO| 94 -2.836871 -77.195179 2.000000 + MO| 95 -2.836868 -77.195092 2.000000 + MO| 96 -2.836865 -77.195021 2.000000 + MO| 97 -2.836865 -77.195021 2.000000 + MO| 98 -2.836865 -77.195011 2.000000 + MO| 99 -2.836865 -77.195011 2.000000 + MO| 100 -2.836862 -77.194954 2.000000 + MO| 101 -2.836862 -77.194950 2.000000 + MO| 102 -2.836860 -77.194888 2.000000 + MO| 103 -2.836860 -77.194888 2.000000 + MO| 104 -2.836858 -77.194826 2.000000 + MO| 105 -2.836858 -77.194826 2.000000 + MO| 106 -2.836856 -77.194774 2.000000 + MO| 107 -2.836856 -77.194774 2.000000 + MO| 108 -2.836855 -77.194763 2.000000 + MO| 109 -2.836854 -77.194729 2.000000 + MO| 110 -2.836848 -77.194558 2.000000 + MO| 111 -2.836848 -77.194558 2.000000 + MO| 112 -2.836843 -77.194411 2.000000 + MO| 113 -2.836843 -77.194411 2.000000 + MO| 114 -2.836841 -77.194382 2.000000 + MO| 115 -2.836840 -77.194354 2.000000 + MO| 116 -2.836838 -77.194291 2.000000 + MO| 117 -2.836838 -77.194291 2.000000 + MO| 118 -2.836835 -77.194205 2.000000 + MO| 119 -2.836835 -77.194205 2.000000 + MO| 120 -2.836832 -77.194114 2.000000 + MO| 121 -2.836829 -77.194056 2.000000 + MO| 122 -2.836826 -77.193957 2.000000 + MO| 123 -2.836826 -77.193957 2.000000 + MO| 124 -2.836824 -77.193912 2.000000 + MO| 125 -2.836823 -77.193881 2.000000 + MO| 126 -2.836820 -77.193792 2.000000 + MO| 127 -2.836820 -77.193792 2.000000 + MO| 128 -2.836817 -77.193712 2.000000 + MO| 129 -2.836817 -77.193712 2.000000 + MO| 130 -2.836809 -77.193492 2.000000 + MO| 131 -2.836804 -77.193374 2.000000 + MO| 132 -2.836804 -77.193374 2.000000 + MO| 133 -2.836793 -77.193057 2.000000 + MO| 134 -2.836792 -77.193047 2.000000 + MO| 135 -2.836792 -77.193047 2.000000 + MO| 136 -2.836741 -77.191647 2.000000 + MO| 137 -2.836741 -77.191647 2.000000 + MO| 138 -2.836741 -77.191637 2.000000 + MO| 139 -2.835983 -77.171024 2.000000 + MO| 140 -2.835983 -77.171024 2.000000 + MO| 141 -2.835982 -77.170996 2.000000 + MO| 142 -2.835908 -77.168975 2.000000 + MO| 143 -2.835905 -77.168899 2.000000 + MO| 144 -2.835905 -77.168899 2.000000 + MO| 145 -1.545284 -42.049303 2.000000 + MO| 146 -1.545284 -42.049303 2.000000 + MO| 147 -1.544327 -42.023281 2.000000 + MO| 148 -1.544041 -42.015491 2.000000 + MO| 149 -1.544032 -42.015240 2.000000 + MO| 150 -1.544032 -42.015240 2.000000 + MO| 151 -1.543843 -42.010095 2.000000 + MO| 152 -1.543834 -42.009860 2.000000 + MO| 153 -1.543834 -42.009860 2.000000 + MO| 154 -1.543801 -42.008965 2.000000 + MO| 155 -1.543796 -42.008826 2.000000 + MO| 156 -1.543796 -42.008826 2.000000 + MO| 157 -1.543768 -42.008075 2.000000 + MO| 158 -1.543768 -42.008075 2.000000 + MO| 159 -1.543723 -42.006827 2.000000 + MO| 160 -1.543692 -42.006003 2.000000 + MO| 161 -1.543679 -42.005642 2.000000 + MO| 162 -1.543679 -42.005642 2.000000 + MO| 163 -1.543648 -42.004791 2.000000 + MO| 164 -1.543605 -42.003639 2.000000 + MO| 165 -1.543605 -42.003639 2.000000 + MO| 166 -1.543495 -42.000643 2.000000 + MO| 167 -1.543483 -42.000303 2.000000 + MO| 168 -1.543483 -42.000303 2.000000 + MO| 169 -1.543467 -41.999873 2.000000 + MO| 170 -1.543467 -41.999873 2.000000 + MO| 171 -1.543368 -41.997183 2.000000 + MO| 172 -1.543354 -41.996810 2.000000 + MO| 173 -1.543317 -41.995788 2.000000 + MO| 174 -1.543317 -41.995788 2.000000 + MO| 175 -1.543213 -41.992971 2.000000 + MO| 176 -1.543186 -41.992230 2.000000 + MO| 177 -1.543186 -41.992230 2.000000 + MO| 178 -1.543153 -41.991337 2.000000 + MO| 179 -1.543128 -41.990644 2.000000 + MO| 180 -1.543128 -41.990644 2.000000 + MO| 181 -1.543092 -41.989665 2.000000 + MO| 182 -1.543092 -41.989665 2.000000 + MO| 183 -1.543051 -41.988549 2.000000 + MO| 184 -1.543030 -41.987990 2.000000 + MO| 185 -1.543030 -41.987990 2.000000 + MO| 186 -1.543029 -41.987955 2.000000 + MO| 187 -1.543018 -41.987647 2.000000 + MO| 188 -1.542958 -41.986036 2.000000 + MO| 189 -1.542958 -41.986036 2.000000 + MO| 190 -1.542927 -41.985174 2.000000 + MO| 191 -1.542923 -41.985058 2.000000 + MO| 192 -1.542923 -41.985058 2.000000 + MO| 193 -1.542877 -41.983816 2.000000 + MO| 194 -1.542876 -41.983793 2.000000 + MO| 195 -1.542876 -41.983793 2.000000 + MO| 196 -1.542807 -41.981903 2.000000 + MO| 197 -1.542807 -41.981903 2.000000 + MO| 198 -1.542784 -41.981300 2.000000 + MO| 199 -1.542784 -41.981295 2.000000 + MO| 200 -1.542784 -41.981280 2.000000 + MO| 201 -1.542784 -41.981280 2.000000 + MO| 202 -1.542777 -41.981096 2.000000 + MO| 203 -1.542777 -41.981096 2.000000 + MO| 204 -1.542754 -41.980470 2.000000 + MO| 205 -1.542740 -41.980086 2.000000 + MO| 206 -1.542740 -41.980086 2.000000 + MO| 207 -1.542711 -41.979298 2.000000 + MO| 208 -1.542705 -41.979134 2.000000 + MO| 209 -1.542705 -41.979134 2.000000 + MO| 210 -1.542697 -41.978926 2.000000 + MO| 211 -1.542662 -41.977971 2.000000 + MO| 212 -1.542662 -41.977971 2.000000 + MO| 213 -1.542451 -41.972240 2.000000 + MO| 214 -1.542404 -41.970941 2.000000 + MO| 215 -1.542404 -41.970941 2.000000 + MO| 216 -1.542323 -41.968731 2.000000 + MO| 217 -1.542297 -41.968031 2.000000 + MO| 218 -1.542241 -41.966506 2.000000 + MO| 219 -1.542241 -41.966506 2.000000 + MO| 220 -1.542230 -41.966208 2.000000 + MO| 221 -1.542224 -41.966050 2.000000 + MO| 222 -1.542220 -41.965947 2.000000 + MO| 223 -1.542220 -41.965947 2.000000 + MO| 224 -1.542217 -41.965868 2.000000 + MO| 225 -1.542217 -41.965868 2.000000 + MO| 226 -1.542213 -41.965756 2.000000 + MO| 227 -1.542203 -41.965491 2.000000 + MO| 228 -1.542203 -41.965491 2.000000 + MO| 229 -1.542181 -41.964883 2.000000 + MO| 230 -1.542094 -41.962502 2.000000 + MO| 231 -1.542044 -41.961146 2.000000 + MO| 232 -1.542044 -41.961146 2.000000 + MO| 233 -1.541596 -41.948951 2.000000 + MO| 234 -1.541596 -41.948951 2.000000 + MO| 235 -1.541585 -41.948652 2.000000 + MO| 236 -1.541454 -41.945098 2.000000 + MO| 237 -1.541454 -41.945098 2.000000 + MO| 238 -1.541390 -41.943361 2.000000 + MO| 239 -1.541372 -41.942879 2.000000 + MO| 240 -1.541372 -41.942878 2.000000 + MO| 241 -1.541368 -41.942761 2.000000 + MO| 242 -1.541363 -41.942609 2.000000 + MO| 243 -1.541348 -41.942215 2.000000 + MO| 244 -1.541348 -41.942215 2.000000 + MO| 245 -1.541221 -41.938754 2.000000 + MO| 246 -1.541210 -41.938458 2.000000 + MO| 247 -1.541210 -41.938458 2.000000 + MO| 248 -1.541034 -41.933671 2.000000 + MO| 249 -1.541034 -41.933671 2.000000 + MO| 250 -1.541018 -41.933237 2.000000 + MO| 251 -1.540926 -41.930739 2.000000 + MO| 252 -1.540926 -41.930739 2.000000 + MO| 253 -1.540893 -41.929829 2.000000 + MO| 254 -1.540650 -41.923223 2.000000 + MO| 255 -1.540615 -41.922275 2.000000 + MO| 256 -1.540615 -41.922275 2.000000 + MO| 257 -1.540536 -41.920106 2.000000 + MO| 258 -1.540524 -41.919784 2.000000 + MO| 259 -1.540524 -41.919784 2.000000 + MO| 260 -1.540511 -41.919424 2.000000 + MO| 261 -1.540508 -41.919353 2.000000 + MO| 262 -1.540503 -41.919232 2.000000 + MO| 263 -1.540503 -41.919232 2.000000 + MO| 264 -1.540493 -41.918941 2.000000 + MO| 265 -1.540493 -41.918941 2.000000 + MO| 266 -1.540452 -41.917837 2.000000 + MO| 267 -1.540438 -41.917463 2.000000 + MO| 268 -1.540438 -41.917463 2.000000 + MO| 269 -1.540378 -41.915816 2.000000 + MO| 270 -1.540378 -41.915816 2.000000 + MO| 271 -1.540374 -41.915702 2.000000 + MO| 272 -1.540301 -41.913719 2.000000 + MO| 273 -1.540301 -41.913719 2.000000 + MO| 274 -1.540300 -41.913703 2.000000 + MO| 275 -1.540290 -41.913430 2.000000 + MO| 276 -1.540269 -41.912861 2.000000 + MO| 277 -1.540256 -41.912489 2.000000 + MO| 278 -1.540256 -41.912489 2.000000 + MO| 279 -1.540183 -41.910512 2.000000 + MO| 280 -1.540177 -41.910341 2.000000 + MO| 281 -1.540177 -41.910341 2.000000 + MO| 282 -1.540133 -41.909152 2.000000 + MO| 283 -1.540119 -41.908777 2.000000 + MO| 284 -1.540119 -41.908777 2.000000 + MO| 285 -1.540093 -41.908069 2.000000 + MO| 286 -1.540093 -41.908069 2.000000 + MO| 287 -1.540076 -41.907612 2.000000 + MO| 288 -1.540041 -41.906648 2.000000 + MO| 289 -1.540041 -41.906648 2.000000 + MO| 290 -1.540034 -41.906460 2.000000 + MO| 291 -1.539976 -41.904878 2.000000 + MO| 292 -1.539976 -41.904878 2.000000 + MO| 293 -1.539976 -41.904865 2.000000 + MO| 294 -1.539929 -41.903597 2.000000 + MO| 295 -1.539929 -41.903597 2.000000 + MO| 296 -1.539899 -41.902770 2.000000 + MO| 297 -1.539843 -41.901247 2.000000 + MO| 298 -1.539831 -41.900926 2.000000 + MO| 299 -1.539827 -41.900835 2.000000 + MO| 300 -1.539827 -41.900835 2.000000 + MO| 301 -1.539824 -41.900738 2.000000 + MO| 302 -1.539822 -41.900694 2.000000 + MO| 303 -1.539822 -41.900694 2.000000 + MO| 304 -1.539807 -41.900269 2.000000 + MO| 305 -1.539797 -41.900020 2.000000 + MO| 306 -1.539797 -41.900020 2.000000 + MO| 307 -1.539769 -41.899252 2.000000 + MO| 308 -1.539769 -41.899252 2.000000 + MO| 309 -1.539743 -41.898535 2.000000 + MO| 310 -1.539743 -41.898535 2.000000 + MO| 311 -1.539717 -41.897817 2.000000 + MO| 312 -1.539716 -41.897809 2.000000 + MO| 313 -1.539708 -41.897586 2.000000 + MO| 314 -1.539708 -41.897586 2.000000 + MO| 315 -1.539693 -41.897177 2.000000 + MO| 316 -1.539693 -41.897177 2.000000 + MO| 317 -1.539663 -41.896348 2.000000 + MO| 318 -1.539633 -41.895550 2.000000 + MO| 319 -1.539620 -41.895187 2.000000 + MO| 320 -1.539620 -41.895187 2.000000 + MO| 321 -1.539604 -41.894756 2.000000 + MO| 322 -1.539604 -41.894756 2.000000 + MO| 323 -1.539564 -41.893659 2.000000 + MO| 324 -1.539564 -41.893659 2.000000 + MO| 325 -1.539562 -41.893617 2.000000 + MO| 326 -1.539554 -41.893382 2.000000 + MO| 327 -1.539554 -41.893382 2.000000 + MO| 328 -1.539551 -41.893313 2.000000 + MO| 329 -1.539540 -41.893012 2.000000 + MO| 330 -1.539532 -41.892795 2.000000 + MO| 331 -1.539513 -41.892289 2.000000 + MO| 332 -1.539513 -41.892289 2.000000 + MO| 333 -1.539506 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-3.378434 2.000000 + MO| 1862 -0.124153 -3.378365 2.000000 + MO| 1863 -0.124153 -3.378365 2.000000 + MO| 1864 -0.124135 -3.377897 2.000000 + MO| 1865 -0.123850 -3.370122 2.000000 + MO| 1866 -0.123850 -3.370122 2.000000 + MO| 1867 -0.121172 -3.297250 2.000000 + MO| 1868 -0.116085 -3.158834 2.000000 + MO| 1869 -0.116085 -3.158834 2.000000 + MO| 1870 -0.075712 -2.060227 0.000000 + MO| 1871 -0.075712 -2.060227 0.000000 + MO| 1872 -0.058647 -1.595855 0.000000 + MO| 1873 -0.058647 -1.595855 0.000000 + MO| 1874 -0.053973 -1.468671 0.000000 + MO| 1875 -0.053973 -1.468671 0.000000 + MO| 1876 -0.053946 -1.467953 0.000000 + MO| 1877 -0.053672 -1.460486 0.000000 + MO| 1878 -0.053561 -1.457459 0.000000 + MO| 1879 -0.053561 -1.457459 0.000000 + MO| 1880 -0.048698 -1.325145 0.000000 + MO| 1881 -0.048670 -1.324371 0.000000 + MO| 1882 -0.048670 -1.324370 0.000000 + MO| 1883 -0.048670 -1.324369 0.000000 + MO| 1884 -0.048654 -1.323931 0.000000 + MO| 1885 -0.048649 -1.323813 0.000000 + MO| 1886 -0.048649 -1.323811 0.000000 + MO| 1887 -0.048648 -1.323773 0.000000 + MO| 1888 -0.048646 -1.323737 0.000000 + MO| 1889 -0.048646 -1.323736 0.000000 + MO| 1890 -0.048643 -1.323645 0.000000 + MO| 1891 -0.048633 -1.323367 0.000000 + MO| 1892 -0.048633 -1.323366 0.000000 + MO| 1893 -0.048622 -1.323079 0.000000 + MO| 1894 -0.048622 -1.323071 0.000000 + MO| 1895 -0.048622 -1.323070 0.000000 + MO| 1896 -0.048579 -1.321899 0.000000 + MO| 1897 -0.048579 -1.321898 0.000000 + MO| 1898 -0.048547 -1.321033 0.000000 + MO| 1899 -0.048547 -1.321032 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116085 a.u. -3.158834 eV + MO| Band gap: 0.040373 a.u. 1.098607 eV + + 20 Broy./Diag. 0.40E+00 11.2 0.00002827 -12545.9878332239 -1.84E-03 + + MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 20 + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838035 -77.226859 2.000000 + MO| 2 -2.837991 -77.225655 2.000000 + MO| 3 -2.837991 -77.225655 2.000000 + MO| 4 -2.837850 -77.221839 2.000000 + MO| 5 -2.837782 -77.219975 2.000000 + MO| 6 -2.837782 -77.219975 2.000000 + MO| 7 -2.837346 -77.208106 2.000000 + MO| 8 -2.837346 -77.208106 2.000000 + MO| 9 -2.837345 -77.208095 2.000000 + MO| 10 -2.837258 -77.205704 2.000000 + MO| 11 -2.837257 -77.205696 2.000000 + MO| 12 -2.837257 -77.205696 2.000000 + MO| 13 -2.837189 -77.203836 2.000000 + MO| 14 -2.837172 -77.203373 2.000000 + MO| 15 -2.837172 -77.203373 2.000000 + MO| 16 -2.837149 -77.202754 2.000000 + MO| 17 -2.837149 -77.202743 2.000000 + MO| 18 -2.837149 -77.202743 2.000000 + MO| 19 -2.837137 -77.202427 2.000000 + MO| 20 -2.837120 -77.201964 2.000000 + MO| 21 -2.837113 -77.201765 2.000000 + MO| 22 -2.837113 -77.201765 2.000000 + MO| 23 -2.837105 -77.201553 2.000000 + MO| 24 -2.837104 -77.201516 2.000000 + MO| 25 -2.837104 -77.201516 2.000000 + MO| 26 -2.837095 -77.201275 2.000000 + MO| 27 -2.837095 -77.201275 2.000000 + MO| 28 -2.837078 -77.200815 2.000000 + MO| 29 -2.837070 -77.200596 2.000000 + MO| 30 -2.837070 -77.200596 2.000000 + MO| 31 -2.837051 -77.200090 2.000000 + MO| 32 -2.837048 -77.200002 2.000000 + MO| 33 -2.837048 -77.200002 2.000000 + MO| 34 -2.837048 -77.200001 2.000000 + MO| 35 -2.837044 -77.199900 2.000000 + MO| 36 -2.837044 -77.199900 2.000000 + MO| 37 -2.837036 -77.199669 2.000000 + MO| 38 -2.837035 -77.199662 2.000000 + MO| 39 -2.837026 -77.199398 2.000000 + MO| 40 -2.837026 -77.199398 2.000000 + MO| 41 -2.837018 -77.199190 2.000000 + MO| 42 -2.837015 -77.199107 2.000000 + MO| 43 -2.837015 -77.199107 2.000000 + MO| 44 -2.837001 -77.198711 2.000000 + MO| 45 -2.837001 -77.198711 2.000000 + MO| 46 -2.836984 -77.198256 2.000000 + MO| 47 -2.836983 -77.198224 2.000000 + MO| 48 -2.836983 -77.198224 2.000000 + MO| 49 -2.836976 -77.198053 2.000000 + MO| 50 -2.836974 -77.197994 2.000000 + MO| 51 -2.836974 -77.197994 2.000000 + MO| 52 -2.836974 -77.197990 2.000000 + MO| 53 -2.836968 -77.197821 2.000000 + MO| 54 -2.836968 -77.197821 2.000000 + MO| 55 -2.836966 -77.197774 2.000000 + MO| 56 -2.836966 -77.197774 2.000000 + MO| 57 -2.836963 -77.197688 2.000000 + MO| 58 -2.836961 -77.197624 2.000000 + MO| 59 -2.836952 -77.197399 2.000000 + MO| 60 -2.836952 -77.197399 2.000000 + MO| 61 -2.836944 -77.197179 2.000000 + MO| 62 -2.836940 -77.197059 2.000000 + MO| 63 -2.836934 -77.196911 2.000000 + MO| 64 -2.836934 -77.196911 2.000000 + MO| 65 -2.836934 -77.196887 2.000000 + MO| 66 -2.836925 -77.196642 2.000000 + MO| 67 -2.836925 -77.196642 2.000000 + MO| 68 -2.836917 -77.196427 2.000000 + MO| 69 -2.836917 -77.196427 2.000000 + MO| 70 -2.836908 -77.196195 2.000000 + MO| 71 -2.836908 -77.196195 2.000000 + MO| 72 -2.836907 -77.196178 2.000000 + MO| 73 -2.836906 -77.196150 2.000000 + MO| 74 -2.836904 -77.196089 2.000000 + MO| 75 -2.836904 -77.196089 2.000000 + MO| 76 -2.836904 -77.196071 2.000000 + MO| 77 -2.836904 -77.196071 2.000000 + MO| 78 -2.836901 -77.196010 2.000000 + MO| 79 -2.836900 -77.195985 2.000000 + MO| 80 -2.836900 -77.195985 2.000000 + MO| 81 -2.836900 -77.195977 2.000000 + MO| 82 -2.836891 -77.195737 2.000000 + MO| 83 -2.836888 -77.195638 2.000000 + MO| 84 -2.836888 -77.195638 2.000000 + MO| 85 -2.836883 -77.195522 2.000000 + MO| 86 -2.836883 -77.195522 2.000000 + MO| 87 -2.836883 -77.195501 2.000000 + MO| 88 -2.836879 -77.195414 2.000000 + MO| 89 -2.836878 -77.195374 2.000000 + MO| 90 -2.836878 -77.195366 2.000000 + MO| 91 -2.836878 -77.195366 2.000000 + MO| 92 -2.836870 -77.195162 2.000000 + MO| 93 -2.836865 -77.195013 2.000000 + MO| 94 -2.836865 -77.195013 2.000000 + MO| 95 -2.836862 -77.194933 2.000000 + MO| 96 -2.836859 -77.194869 2.000000 + MO| 97 -2.836859 -77.194869 2.000000 + MO| 98 -2.836859 -77.194857 2.000000 + MO| 99 -2.836859 -77.194857 2.000000 + MO| 100 -2.836857 -77.194802 2.000000 + MO| 101 -2.836857 -77.194799 2.000000 + MO| 102 -2.836854 -77.194729 2.000000 + MO| 103 -2.836854 -77.194729 2.000000 + MO| 104 -2.836852 -77.194676 2.000000 + MO| 105 -2.836852 -77.194676 2.000000 + MO| 106 -2.836850 -77.194616 2.000000 + MO| 107 -2.836850 -77.194616 2.000000 + MO| 108 -2.836850 -77.194607 2.000000 + MO| 109 -2.836849 -77.194574 2.000000 + MO| 110 -2.836842 -77.194392 2.000000 + MO| 111 -2.836842 -77.194392 2.000000 + MO| 112 -2.836837 -77.194256 2.000000 + MO| 113 -2.836837 -77.194256 2.000000 + MO| 114 -2.836836 -77.194225 2.000000 + MO| 115 -2.836834 -77.194184 2.000000 + MO| 116 -2.836833 -77.194139 2.000000 + MO| 117 -2.836833 -77.194139 2.000000 + MO| 118 -2.836829 -77.194039 2.000000 + MO| 119 -2.836829 -77.194039 2.000000 + MO| 120 -2.836826 -77.193957 2.000000 + MO| 121 -2.836824 -77.193896 2.000000 + MO| 122 -2.836820 -77.193795 2.000000 + MO| 123 -2.836820 -77.193795 2.000000 + MO| 124 -2.836818 -77.193740 2.000000 + MO| 125 -2.836817 -77.193720 2.000000 + MO| 126 -2.836813 -77.193617 2.000000 + MO| 127 -2.836813 -77.193617 2.000000 + MO| 128 -2.836811 -77.193556 2.000000 + MO| 129 -2.836811 -77.193556 2.000000 + MO| 130 -2.836803 -77.193325 2.000000 + MO| 131 -2.836799 -77.193215 2.000000 + MO| 132 -2.836799 -77.193215 2.000000 + MO| 133 -2.836786 -77.192876 2.000000 + MO| 134 -2.836786 -77.192868 2.000000 + MO| 135 -2.836786 -77.192868 2.000000 + MO| 136 -2.836734 -77.191463 2.000000 + MO| 137 -2.836734 -77.191463 2.000000 + MO| 138 -2.836734 -77.191454 2.000000 + MO| 139 -2.835977 -77.170846 2.000000 + MO| 140 -2.835977 -77.170846 2.000000 + MO| 141 -2.835976 -77.170818 2.000000 + MO| 142 -2.835901 -77.168797 2.000000 + MO| 143 -2.835898 -77.168722 2.000000 + MO| 144 -2.835898 -77.168722 2.000000 + MO| 145 -1.545276 -42.049095 2.000000 + MO| 146 -1.545276 -42.049095 2.000000 + MO| 147 -1.544320 -42.023079 2.000000 + MO| 148 -1.544035 -42.015336 2.000000 + MO| 149 -1.544026 -42.015085 2.000000 + MO| 150 -1.544026 -42.015085 2.000000 + MO| 151 -1.543837 -42.009931 2.000000 + MO| 152 -1.543828 -42.009695 2.000000 + MO| 153 -1.543828 -42.009695 2.000000 + MO| 154 -1.543795 -42.008810 2.000000 + MO| 155 -1.543790 -42.008671 2.000000 + MO| 156 -1.543790 -42.008671 2.000000 + MO| 157 -1.543763 -42.007916 2.000000 + MO| 158 -1.543763 -42.007916 2.000000 + MO| 159 -1.543716 -42.006662 2.000000 + MO| 160 -1.543687 -42.005847 2.000000 + MO| 161 -1.543673 -42.005487 2.000000 + MO| 162 -1.543673 -42.005487 2.000000 + MO| 163 -1.543642 -42.004632 2.000000 + MO| 164 -1.543599 -42.003478 2.000000 + MO| 165 -1.543599 -42.003478 2.000000 + MO| 166 -1.543489 -42.000480 2.000000 + MO| 167 -1.543477 -42.000139 2.000000 + MO| 168 -1.543477 -42.000139 2.000000 + MO| 169 -1.543461 -41.999712 2.000000 + MO| 170 -1.543461 -41.999712 2.000000 + MO| 171 -1.543362 -41.997025 2.000000 + MO| 172 -1.543349 -41.996649 2.000000 + MO| 173 -1.543311 -41.995625 2.000000 + MO| 174 -1.543311 -41.995625 2.000000 + MO| 175 -1.543207 -41.992805 2.000000 + MO| 176 -1.543180 -41.992067 2.000000 + MO| 177 -1.543180 -41.992067 2.000000 + MO| 178 -1.543147 -41.991174 2.000000 + MO| 179 -1.543122 -41.990482 2.000000 + MO| 180 -1.543122 -41.990482 2.000000 + MO| 181 -1.543086 -41.989507 2.000000 + MO| 182 -1.543086 -41.989507 2.000000 + MO| 183 -1.543045 -41.988393 2.000000 + MO| 184 -1.543025 -41.987836 2.000000 + MO| 185 -1.543025 -41.987836 2.000000 + MO| 186 -1.543023 -41.987798 2.000000 + MO| 187 -1.543012 -41.987490 2.000000 + MO| 188 -1.542953 -41.985875 2.000000 + MO| 189 -1.542953 -41.985875 2.000000 + MO| 190 -1.542921 -41.985013 2.000000 + MO| 191 -1.542917 -41.984897 2.000000 + MO| 192 -1.542917 -41.984897 2.000000 + MO| 193 -1.542871 -41.983651 2.000000 + MO| 194 -1.542870 -41.983630 2.000000 + MO| 195 -1.542870 -41.983630 2.000000 + MO| 196 -1.542800 -41.981736 2.000000 + MO| 197 -1.542800 -41.981736 2.000000 + MO| 198 -1.542779 -41.981151 2.000000 + MO| 199 -1.542779 -41.981146 2.000000 + MO| 200 -1.542778 -41.981124 2.000000 + MO| 201 -1.542778 -41.981124 2.000000 + MO| 202 -1.542771 -41.980942 2.000000 + MO| 203 -1.542771 -41.980942 2.000000 + MO| 204 -1.542748 -41.980308 2.000000 + MO| 205 -1.542734 -41.979926 2.000000 + MO| 206 -1.542734 -41.979926 2.000000 + MO| 207 -1.542705 -41.979141 2.000000 + MO| 208 -1.542699 -41.978977 2.000000 + MO| 209 -1.542699 -41.978977 2.000000 + MO| 210 -1.542691 -41.978769 2.000000 + MO| 211 -1.542656 -41.977811 2.000000 + MO| 212 -1.542656 -41.977811 2.000000 + MO| 213 -1.542446 -41.972080 2.000000 + MO| 214 -1.542398 -41.970779 2.000000 + MO| 215 -1.542398 -41.970779 2.000000 + MO| 216 -1.542317 -41.968571 2.000000 + MO| 217 -1.542291 -41.967873 2.000000 + MO| 218 -1.542235 -41.966343 2.000000 + MO| 219 -1.542235 -41.966343 2.000000 + MO| 220 -1.542224 -41.966050 2.000000 + MO| 221 -1.542218 -41.965888 2.000000 + MO| 222 -1.542214 -41.965787 2.000000 + MO| 223 -1.542214 -41.965787 2.000000 + MO| 224 -1.542212 -41.965710 2.000000 + MO| 225 -1.542212 -41.965710 2.000000 + MO| 226 -1.542207 -41.965596 2.000000 + MO| 227 -1.542198 -41.965332 2.000000 + MO| 228 -1.542198 -41.965332 2.000000 + MO| 229 -1.542175 -41.964720 2.000000 + MO| 230 -1.542088 -41.962343 2.000000 + MO| 231 -1.542038 -41.960983 2.000000 + MO| 232 -1.542038 -41.960983 2.000000 + MO| 233 -1.541590 -41.948784 2.000000 + MO| 234 -1.541590 -41.948784 2.000000 + MO| 235 -1.541579 -41.948490 2.000000 + MO| 236 -1.541448 -41.944938 2.000000 + MO| 237 -1.541448 -41.944938 2.000000 + MO| 238 -1.541384 -41.943193 2.000000 + MO| 239 -1.541367 -41.942716 2.000000 + MO| 240 -1.541367 -41.942716 2.000000 + MO| 241 -1.541362 -41.942599 2.000000 + MO| 242 -1.541357 -41.942449 2.000000 + MO| 243 -1.541342 -41.942054 2.000000 + MO| 244 -1.541342 -41.942054 2.000000 + MO| 245 -1.541214 -41.938570 2.000000 + MO| 246 -1.541204 -41.938301 2.000000 + MO| 247 -1.541204 -41.938301 2.000000 + MO| 248 -1.541028 -41.933512 2.000000 + MO| 249 -1.541028 -41.933512 2.000000 + MO| 250 -1.541012 -41.933080 2.000000 + MO| 251 -1.540920 -41.930577 2.000000 + MO| 252 -1.540920 -41.930577 2.000000 + MO| 253 -1.540887 -41.929666 2.000000 + MO| 254 -1.540644 -41.923049 2.000000 + MO| 255 -1.540609 -41.922108 2.000000 + MO| 256 -1.540609 -41.922108 2.000000 + MO| 257 -1.540529 -41.919924 2.000000 + MO| 258 -1.540518 -41.919624 2.000000 + MO| 259 -1.540518 -41.919624 2.000000 + MO| 260 -1.540505 -41.919272 2.000000 + MO| 261 -1.540502 -41.919200 2.000000 + MO| 262 -1.540498 -41.919079 2.000000 + MO| 263 -1.540498 -41.919079 2.000000 + MO| 264 -1.540487 -41.918780 2.000000 + MO| 265 -1.540487 -41.918780 2.000000 + MO| 266 -1.540446 -41.917663 2.000000 + MO| 267 -1.540432 -41.917273 2.000000 + MO| 268 -1.540432 -41.917273 2.000000 + MO| 269 -1.540372 -41.915655 2.000000 + MO| 270 -1.540372 -41.915655 2.000000 + MO| 271 -1.540368 -41.915543 2.000000 + MO| 272 -1.540295 -41.913561 2.000000 + MO| 273 -1.540295 -41.913561 2.000000 + MO| 274 -1.540295 -41.913551 2.000000 + MO| 275 -1.540284 -41.913268 2.000000 + MO| 276 -1.540263 -41.912691 2.000000 + MO| 277 -1.540249 -41.912320 2.000000 + MO| 278 -1.540249 -41.912320 2.000000 + MO| 279 -1.540177 -41.910341 2.000000 + MO| 280 -1.540171 -41.910179 2.000000 + MO| 281 -1.540171 -41.910179 2.000000 + MO| 282 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1785 -0.142888 -3.888174 2.000000 + MO| 1786 -0.142797 -3.885717 2.000000 + MO| 1787 -0.142797 -3.885717 2.000000 + MO| 1788 -0.142506 -3.877795 2.000000 + MO| 1789 -0.142506 -3.877795 2.000000 + MO| 1790 -0.142397 -3.874832 2.000000 + MO| 1791 -0.142349 -3.873512 2.000000 + MO| 1792 -0.142346 -3.873430 2.000000 + MO| 1793 -0.142290 -3.871920 2.000000 + MO| 1794 -0.142290 -3.871920 2.000000 + MO| 1795 -0.142284 -3.871737 2.000000 + MO| 1796 -0.142284 -3.871737 2.000000 + MO| 1797 -0.142279 -3.871609 2.000000 + MO| 1798 -0.141619 -3.853650 2.000000 + MO| 1799 -0.141619 -3.853650 2.000000 + MO| 1800 -0.140151 -3.813713 2.000000 + MO| 1801 -0.139915 -3.807272 2.000000 + MO| 1802 -0.139915 -3.807272 2.000000 + MO| 1803 -0.139211 -3.788120 2.000000 + MO| 1804 -0.139202 -3.787881 2.000000 + MO| 1805 -0.139202 -3.787880 2.000000 + MO| 1806 -0.139200 -3.787824 2.000000 + MO| 1807 -0.139194 -3.787648 2.000000 + MO| 1808 -0.139193 -3.787648 2.000000 + MO| 1809 -0.139140 -3.786189 2.000000 + MO| 1810 -0.138759 -3.775824 2.000000 + MO| 1811 -0.138759 -3.775824 2.000000 + MO| 1812 -0.136194 -3.706030 2.000000 + MO| 1813 -0.136194 -3.706030 2.000000 + MO| 1814 -0.136139 -3.704528 2.000000 + MO| 1815 -0.136139 -3.704528 2.000000 + MO| 1816 -0.136134 -3.704400 2.000000 + MO| 1817 -0.136097 -3.703375 2.000000 + MO| 1818 -0.135897 -3.697932 2.000000 + MO| 1819 -0.135786 -3.694936 2.000000 + MO| 1820 -0.135786 -3.694936 2.000000 + MO| 1821 -0.135499 -3.687126 2.000000 + MO| 1822 -0.135468 -3.686276 2.000000 + MO| 1823 -0.135448 -3.685741 2.000000 + MO| 1824 -0.135448 -3.685740 2.000000 + MO| 1825 -0.135430 -3.685239 2.000000 + MO| 1826 -0.135430 -3.685239 2.000000 + MO| 1827 -0.135416 -3.684856 2.000000 + MO| 1828 -0.135128 -3.677023 2.000000 + MO| 1829 -0.135128 -3.677023 2.000000 + MO| 1830 -0.134885 -3.670407 2.000000 + MO| 1831 -0.134885 -3.670407 2.000000 + MO| 1832 -0.134856 -3.669612 2.000000 + MO| 1833 -0.134827 -3.668819 2.000000 + MO| 1834 -0.134349 -3.655822 2.000000 + MO| 1835 -0.134349 -3.655821 2.000000 + MO| 1836 -0.133332 -3.628158 2.000000 + MO| 1837 -0.133332 -3.628158 2.000000 + MO| 1838 -0.133321 -3.627842 2.000000 + MO| 1839 -0.133233 -3.625465 2.000000 + MO| 1840 -0.133106 -3.621993 2.000000 + MO| 1841 -0.133106 -3.621993 2.000000 + MO| 1842 -0.131014 -3.565061 2.000000 + MO| 1843 -0.130410 -3.548636 2.000000 + MO| 1844 -0.130410 -3.548636 2.000000 + MO| 1845 -0.130137 -3.541215 2.000000 + MO| 1846 -0.129939 -3.535833 2.000000 + MO| 1847 -0.129939 -3.535833 2.000000 + MO| 1848 -0.129418 -3.521639 2.000000 + MO| 1849 -0.129418 -3.521639 2.000000 + MO| 1850 -0.129406 -3.521314 2.000000 + MO| 1851 -0.129331 -3.519287 2.000000 + MO| 1852 -0.129331 -3.519287 2.000000 + MO| 1853 -0.129324 -3.519073 2.000000 + MO| 1854 -0.128152 -3.487199 2.000000 + MO| 1855 -0.124857 -3.397520 2.000000 + MO| 1856 -0.124516 -3.388254 2.000000 + MO| 1857 -0.124516 -3.388254 2.000000 + MO| 1858 -0.124171 -3.378863 2.000000 + MO| 1859 -0.124170 -3.378845 2.000000 + MO| 1860 -0.124150 -3.378283 2.000000 + MO| 1861 -0.124150 -3.378283 2.000000 + MO| 1862 -0.124147 -3.378215 2.000000 + MO| 1863 -0.124147 -3.378215 2.000000 + MO| 1864 -0.124130 -3.377741 2.000000 + MO| 1865 -0.123844 -3.369960 2.000000 + MO| 1866 -0.123844 -3.369960 2.000000 + MO| 1867 -0.121165 -3.297074 2.000000 + MO| 1868 -0.116079 -3.158678 2.000000 + MO| 1869 -0.116079 -3.158678 2.000000 + MO| 1870 -0.075705 -2.060038 0.000000 + MO| 1871 -0.075705 -2.060038 0.000000 + MO| 1872 -0.058641 -1.595697 0.000000 + MO| 1873 -0.058641 -1.595697 0.000000 + MO| 1874 -0.053967 -1.468513 0.000000 + MO| 1875 -0.053967 -1.468513 0.000000 + MO| 1876 -0.053940 -1.467795 0.000000 + MO| 1877 -0.053666 -1.460330 0.000000 + MO| 1878 -0.053555 -1.457303 0.000000 + MO| 1879 -0.053555 -1.457303 0.000000 + MO| 1880 -0.048692 -1.324987 0.000000 + MO| 1881 -0.048664 -1.324212 0.000000 + MO| 1882 -0.048664 -1.324210 0.000000 + MO| 1883 -0.048664 -1.324210 0.000000 + MO| 1884 -0.048648 -1.323773 0.000000 + MO| 1885 -0.048644 -1.323659 0.000000 + MO| 1886 -0.048644 -1.323658 0.000000 + MO| 1887 -0.048642 -1.323619 0.000000 + MO| 1888 -0.048641 -1.323583 0.000000 + MO| 1889 -0.048641 -1.323581 0.000000 + MO| 1890 -0.048637 -1.323491 0.000000 + MO| 1891 -0.048627 -1.323210 0.000000 + MO| 1892 -0.048627 -1.323209 0.000000 + MO| 1893 -0.048616 -1.322921 0.000000 + MO| 1894 -0.048616 -1.322915 0.000000 + MO| 1895 -0.048616 -1.322913 0.000000 + MO| 1896 -0.048573 -1.321738 0.000000 + MO| 1897 -0.048573 -1.321738 0.000000 + MO| 1898 -0.048541 -1.320871 0.000000 + MO| 1899 -0.048541 -1.320870 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116079 a.u. -3.158678 eV + MO| Band gap: 0.040374 a.u. 1.098640 eV + + 21 Broy./Diag. 0.40E+00 11.3 0.00000857 -12545.9898057791 -1.97E-03 + + *** SCF run converged in 21 steps *** + + + Electronic density on regular grids: -3737.9999999965 0.0000000035 + Core density on regular grids: 3737.9999995000 -0.0000005000 + Hard and soft densities (Lebedev): 0.0000000000 0.0000000000 + Total Rho_soft + Rho1_hard - Rho1_soft -3737.9999999965 + Total charge density (r-space): -0.0000004965 + Total Rho_soft + Rho0_soft (g-space): -0.0000004965 + + Overlap energy of the core charge distribution: 0.00000135904671 + Self energy of the core charge distribution: -20459.06305516118664 + Core Hamiltonian energy: 4469.01783511248686 + Hartree energy: 5154.92440697047277 + Exchange-correlation energy: -1707.66831636952816 + Dispersion energy: -3.20067769041821 + + GAPW| Exc from hard and soft atomic rho1: 0.00000000000000 + GAPW| local Eh = 1 center integrals: 0.00000000000000 + + Total energy: -12545.98980577912698 + + MO| EIGENVALUES AND OCCUPATION NUMBERS + MO| + MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation + MO| 1 -2.838035 -77.226859 2.000000 + MO| 2 -2.837991 -77.225655 2.000000 + MO| 3 -2.837991 -77.225655 2.000000 + MO| 4 -2.837850 -77.221839 2.000000 + MO| 5 -2.837782 -77.219975 2.000000 + MO| 6 -2.837782 -77.219975 2.000000 + MO| 7 -2.837346 -77.208106 2.000000 + MO| 8 -2.837346 -77.208106 2.000000 + MO| 9 -2.837345 -77.208095 2.000000 + MO| 10 -2.837258 -77.205704 2.000000 + MO| 11 -2.837257 -77.205696 2.000000 + MO| 12 -2.837257 -77.205696 2.000000 + MO| 13 -2.837189 -77.203836 2.000000 + MO| 14 -2.837172 -77.203373 2.000000 + MO| 15 -2.837172 -77.203373 2.000000 + MO| 16 -2.837149 -77.202754 2.000000 + MO| 17 -2.837149 -77.202743 2.000000 + MO| 18 -2.837149 -77.202743 2.000000 + MO| 19 -2.837137 -77.202427 2.000000 + MO| 20 -2.837120 -77.201964 2.000000 + MO| 21 -2.837113 -77.201765 2.000000 + MO| 22 -2.837113 -77.201765 2.000000 + MO| 23 -2.837105 -77.201553 2.000000 + MO| 24 -2.837104 -77.201516 2.000000 + MO| 25 -2.837104 -77.201516 2.000000 + MO| 26 -2.837095 -77.201275 2.000000 + MO| 27 -2.837095 -77.201275 2.000000 + MO| 28 -2.837078 -77.200815 2.000000 + MO| 29 -2.837070 -77.200596 2.000000 + MO| 30 -2.837070 -77.200596 2.000000 + MO| 31 -2.837051 -77.200090 2.000000 + MO| 32 -2.837048 -77.200002 2.000000 + MO| 33 -2.837048 -77.200002 2.000000 + MO| 34 -2.837048 -77.200001 2.000000 + MO| 35 -2.837044 -77.199900 2.000000 + MO| 36 -2.837044 -77.199900 2.000000 + MO| 37 -2.837036 -77.199669 2.000000 + MO| 38 -2.837035 -77.199662 2.000000 + MO| 39 -2.837026 -77.199398 2.000000 + MO| 40 -2.837026 -77.199398 2.000000 + MO| 41 -2.837018 -77.199190 2.000000 + MO| 42 -2.837015 -77.199107 2.000000 + MO| 43 -2.837015 -77.199107 2.000000 + MO| 44 -2.837001 -77.198711 2.000000 + MO| 45 -2.837001 -77.198711 2.000000 + MO| 46 -2.836984 -77.198256 2.000000 + MO| 47 -2.836983 -77.198224 2.000000 + MO| 48 -2.836983 -77.198224 2.000000 + MO| 49 -2.836976 -77.198053 2.000000 + MO| 50 -2.836974 -77.197994 2.000000 + MO| 51 -2.836974 -77.197994 2.000000 + MO| 52 -2.836974 -77.197990 2.000000 + MO| 53 -2.836968 -77.197821 2.000000 + MO| 54 -2.836968 -77.197821 2.000000 + MO| 55 -2.836966 -77.197774 2.000000 + MO| 56 -2.836966 -77.197774 2.000000 + MO| 57 -2.836963 -77.197688 2.000000 + MO| 58 -2.836961 -77.197624 2.000000 + MO| 59 -2.836952 -77.197399 2.000000 + MO| 60 -2.836952 -77.197399 2.000000 + MO| 61 -2.836944 -77.197179 2.000000 + MO| 62 -2.836940 -77.197059 2.000000 + MO| 63 -2.836934 -77.196911 2.000000 + MO| 64 -2.836934 -77.196911 2.000000 + MO| 65 -2.836934 -77.196887 2.000000 + MO| 66 -2.836925 -77.196642 2.000000 + MO| 67 -2.836925 -77.196642 2.000000 + MO| 68 -2.836917 -77.196427 2.000000 + MO| 69 -2.836917 -77.196427 2.000000 + MO| 70 -2.836908 -77.196195 2.000000 + MO| 71 -2.836908 -77.196195 2.000000 + MO| 72 -2.836907 -77.196178 2.000000 + MO| 73 -2.836906 -77.196150 2.000000 + MO| 74 -2.836904 -77.196089 2.000000 + MO| 75 -2.836904 -77.196089 2.000000 + MO| 76 -2.836904 -77.196071 2.000000 + MO| 77 -2.836904 -77.196071 2.000000 + MO| 78 -2.836901 -77.196010 2.000000 + MO| 79 -2.836900 -77.195985 2.000000 + MO| 80 -2.836900 -77.195985 2.000000 + MO| 81 -2.836900 -77.195977 2.000000 + MO| 82 -2.836891 -77.195737 2.000000 + MO| 83 -2.836888 -77.195638 2.000000 + MO| 84 -2.836888 -77.195638 2.000000 + MO| 85 -2.836883 -77.195522 2.000000 + MO| 86 -2.836883 -77.195522 2.000000 + MO| 87 -2.836883 -77.195501 2.000000 + MO| 88 -2.836879 -77.195414 2.000000 + MO| 89 -2.836878 -77.195374 2.000000 + MO| 90 -2.836878 -77.195366 2.000000 + MO| 91 -2.836878 -77.195366 2.000000 + MO| 92 -2.836870 -77.195162 2.000000 + MO| 93 -2.836865 -77.195013 2.000000 + MO| 94 -2.836865 -77.195013 2.000000 + MO| 95 -2.836862 -77.194933 2.000000 + MO| 96 -2.836859 -77.194869 2.000000 + MO| 97 -2.836859 -77.194869 2.000000 + MO| 98 -2.836859 -77.194857 2.000000 + MO| 99 -2.836859 -77.194857 2.000000 + MO| 100 -2.836857 -77.194802 2.000000 + MO| 101 -2.836857 -77.194799 2.000000 + MO| 102 -2.836854 -77.194729 2.000000 + MO| 103 -2.836854 -77.194729 2.000000 + MO| 104 -2.836852 -77.194676 2.000000 + MO| 105 -2.836852 -77.194676 2.000000 + MO| 106 -2.836850 -77.194616 2.000000 + MO| 107 -2.836850 -77.194616 2.000000 + MO| 108 -2.836850 -77.194607 2.000000 + MO| 109 -2.836849 -77.194574 2.000000 + MO| 110 -2.836842 -77.194392 2.000000 + MO| 111 -2.836842 -77.194392 2.000000 + MO| 112 -2.836837 -77.194256 2.000000 + MO| 113 -2.836837 -77.194256 2.000000 + MO| 114 -2.836836 -77.194225 2.000000 + MO| 115 -2.836834 -77.194184 2.000000 + MO| 116 -2.836833 -77.194139 2.000000 + MO| 117 -2.836833 -77.194139 2.000000 + MO| 118 -2.836829 -77.194039 2.000000 + MO| 119 -2.836829 -77.194039 2.000000 + MO| 120 -2.836826 -77.193957 2.000000 + MO| 121 -2.836824 -77.193896 2.000000 + MO| 122 -2.836820 -77.193795 2.000000 + MO| 123 -2.836820 -77.193795 2.000000 + MO| 124 -2.836818 -77.193740 2.000000 + MO| 125 -2.836817 -77.193720 2.000000 + MO| 126 -2.836813 -77.193617 2.000000 + MO| 127 -2.836813 -77.193617 2.000000 + MO| 128 -2.836811 -77.193556 2.000000 + MO| 129 -2.836811 -77.193556 2.000000 + MO| 130 -2.836803 -77.193325 2.000000 + MO| 131 -2.836799 -77.193215 2.000000 + MO| 132 -2.836799 -77.193215 2.000000 + MO| 133 -2.836786 -77.192876 2.000000 + MO| 134 -2.836786 -77.192868 2.000000 + MO| 135 -2.836786 -77.192868 2.000000 + MO| 136 -2.836734 -77.191463 2.000000 + MO| 137 -2.836734 -77.191463 2.000000 + MO| 138 -2.836734 -77.191454 2.000000 + MO| 139 -2.835977 -77.170846 2.000000 + MO| 140 -2.835977 -77.170846 2.000000 + MO| 141 -2.835976 -77.170818 2.000000 + MO| 142 -2.835901 -77.168797 2.000000 + MO| 143 -2.835898 -77.168722 2.000000 + MO| 144 -2.835898 -77.168722 2.000000 + MO| 145 -1.545276 -42.049095 2.000000 + MO| 146 -1.545276 -42.049095 2.000000 + MO| 147 -1.544320 -42.023079 2.000000 + MO| 148 -1.544035 -42.015336 2.000000 + MO| 149 -1.544026 -42.015085 2.000000 + MO| 150 -1.544026 -42.015085 2.000000 + MO| 151 -1.543837 -42.009931 2.000000 + MO| 152 -1.543828 -42.009695 2.000000 + MO| 153 -1.543828 -42.009695 2.000000 + MO| 154 -1.543795 -42.008810 2.000000 + MO| 155 -1.543790 -42.008671 2.000000 + MO| 156 -1.543790 -42.008671 2.000000 + MO| 157 -1.543763 -42.007916 2.000000 + MO| 158 -1.543763 -42.007916 2.000000 + MO| 159 -1.543716 -42.006662 2.000000 + MO| 160 -1.543687 -42.005847 2.000000 + MO| 161 -1.543673 -42.005487 2.000000 + MO| 162 -1.543673 -42.005487 2.000000 + MO| 163 -1.543642 -42.004632 2.000000 + MO| 164 -1.543599 -42.003478 2.000000 + MO| 165 -1.543599 -42.003478 2.000000 + MO| 166 -1.543489 -42.000480 2.000000 + MO| 167 -1.543477 -42.000139 2.000000 + MO| 168 -1.543477 -42.000139 2.000000 + MO| 169 -1.543461 -41.999712 2.000000 + MO| 170 -1.543461 -41.999712 2.000000 + MO| 171 -1.543362 -41.997025 2.000000 + MO| 172 -1.543349 -41.996649 2.000000 + MO| 173 -1.543311 -41.995625 2.000000 + MO| 174 -1.543311 -41.995625 2.000000 + MO| 175 -1.543207 -41.992805 2.000000 + MO| 176 -1.543180 -41.992067 2.000000 + MO| 177 -1.543180 -41.992067 2.000000 + MO| 178 -1.543147 -41.991174 2.000000 + MO| 179 -1.543122 -41.990482 2.000000 + MO| 180 -1.543122 -41.990482 2.000000 + MO| 181 -1.543086 -41.989507 2.000000 + MO| 182 -1.543086 -41.989507 2.000000 + MO| 183 -1.543045 -41.988393 2.000000 + MO| 184 -1.543025 -41.987836 2.000000 + MO| 185 -1.543025 -41.987836 2.000000 + MO| 186 -1.543023 -41.987798 2.000000 + MO| 187 -1.543012 -41.987490 2.000000 + MO| 188 -1.542953 -41.985875 2.000000 + MO| 189 -1.542953 -41.985875 2.000000 + MO| 190 -1.542921 -41.985013 2.000000 + MO| 191 -1.542917 -41.984897 2.000000 + MO| 192 -1.542917 -41.984897 2.000000 + MO| 193 -1.542871 -41.983651 2.000000 + MO| 194 -1.542870 -41.983630 2.000000 + MO| 195 -1.542870 -41.983630 2.000000 + MO| 196 -1.542800 -41.981736 2.000000 + MO| 197 -1.542800 -41.981736 2.000000 + MO| 198 -1.542779 -41.981151 2.000000 + MO| 199 -1.542779 -41.981146 2.000000 + MO| 200 -1.542778 -41.981124 2.000000 + MO| 201 -1.542778 -41.981124 2.000000 + MO| 202 -1.542771 -41.980942 2.000000 + MO| 203 -1.542771 -41.980942 2.000000 + MO| 204 -1.542748 -41.980308 2.000000 + MO| 205 -1.542734 -41.979926 2.000000 + MO| 206 -1.542734 -41.979926 2.000000 + MO| 207 -1.542705 -41.979141 2.000000 + MO| 208 -1.542699 -41.978977 2.000000 + MO| 209 -1.542699 -41.978977 2.000000 + MO| 210 -1.542691 -41.978769 2.000000 + MO| 211 -1.542656 -41.977811 2.000000 + MO| 212 -1.542656 -41.977811 2.000000 + MO| 213 -1.542446 -41.972080 2.000000 + MO| 214 -1.542398 -41.970779 2.000000 + MO| 215 -1.542398 -41.970779 2.000000 + MO| 216 -1.542317 -41.968571 2.000000 + MO| 217 -1.542291 -41.967873 2.000000 + MO| 218 -1.542235 -41.966343 2.000000 + MO| 219 -1.542235 -41.966343 2.000000 + MO| 220 -1.542224 -41.966050 2.000000 + MO| 221 -1.542218 -41.965888 2.000000 + MO| 222 -1.542214 -41.965787 2.000000 + MO| 223 -1.542214 -41.965787 2.000000 + MO| 224 -1.542212 -41.965710 2.000000 + MO| 225 -1.542212 -41.965710 2.000000 + MO| 226 -1.542207 -41.965596 2.000000 + MO| 227 -1.542198 -41.965332 2.000000 + MO| 228 -1.542198 -41.965332 2.000000 + MO| 229 -1.542175 -41.964720 2.000000 + MO| 230 -1.542088 -41.962343 2.000000 + MO| 231 -1.542038 -41.960983 2.000000 + MO| 232 -1.542038 -41.960983 2.000000 + MO| 233 -1.541590 -41.948784 2.000000 + MO| 234 -1.541590 -41.948784 2.000000 + MO| 235 -1.541579 -41.948490 2.000000 + MO| 236 -1.541448 -41.944938 2.000000 + MO| 237 -1.541448 -41.944938 2.000000 + MO| 238 -1.541384 -41.943193 2.000000 + MO| 239 -1.541367 -41.942716 2.000000 + MO| 240 -1.541367 -41.942716 2.000000 + MO| 241 -1.541362 -41.942599 2.000000 + MO| 242 -1.541357 -41.942449 2.000000 + MO| 243 -1.541342 -41.942054 2.000000 + MO| 244 -1.541342 -41.942054 2.000000 + MO| 245 -1.541214 -41.938570 2.000000 + MO| 246 -1.541204 -41.938301 2.000000 + MO| 247 -1.541204 -41.938301 2.000000 + MO| 248 -1.541028 -41.933512 2.000000 + MO| 249 -1.541028 -41.933512 2.000000 + MO| 250 -1.541012 -41.933080 2.000000 + MO| 251 -1.540920 -41.930577 2.000000 + MO| 252 -1.540920 -41.930577 2.000000 + MO| 253 -1.540887 -41.929666 2.000000 + MO| 254 -1.540644 -41.923049 2.000000 + MO| 255 -1.540609 -41.922108 2.000000 + MO| 256 -1.540609 -41.922108 2.000000 + MO| 257 -1.540529 -41.919924 2.000000 + MO| 258 -1.540518 -41.919624 2.000000 + MO| 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MO| 1762 -0.145581 -3.961472 2.000000 + MO| 1763 -0.145556 -3.960791 2.000000 + MO| 1764 -0.145556 -3.960791 2.000000 + MO| 1765 -0.145545 -3.960482 2.000000 + MO| 1766 -0.145545 -3.960482 2.000000 + MO| 1767 -0.145515 -3.959651 2.000000 + MO| 1768 -0.145510 -3.959525 2.000000 + MO| 1769 -0.145506 -3.959410 2.000000 + MO| 1770 -0.145506 -3.959410 2.000000 + MO| 1771 -0.145491 -3.959008 2.000000 + MO| 1772 -0.145487 -3.958912 2.000000 + MO| 1773 -0.145487 -3.958912 2.000000 + MO| 1774 -0.145041 -3.946757 2.000000 + MO| 1775 -0.145041 -3.946757 2.000000 + MO| 1776 -0.143120 -3.894497 2.000000 + MO| 1777 -0.143120 -3.894497 2.000000 + MO| 1778 -0.143014 -3.891621 2.000000 + MO| 1779 -0.142908 -3.888715 2.000000 + MO| 1780 -0.142894 -3.888333 2.000000 + MO| 1781 -0.142894 -3.888333 2.000000 + MO| 1782 -0.142891 -3.888269 2.000000 + MO| 1783 -0.142891 -3.888269 2.000000 + MO| 1784 -0.142891 -3.888250 2.000000 + MO| 1785 -0.142888 -3.888174 2.000000 + MO| 1786 -0.142797 -3.885717 2.000000 + MO| 1787 -0.142797 -3.885717 2.000000 + MO| 1788 -0.142506 -3.877795 2.000000 + MO| 1789 -0.142506 -3.877795 2.000000 + MO| 1790 -0.142397 -3.874832 2.000000 + MO| 1791 -0.142349 -3.873512 2.000000 + MO| 1792 -0.142346 -3.873430 2.000000 + MO| 1793 -0.142290 -3.871920 2.000000 + MO| 1794 -0.142290 -3.871920 2.000000 + MO| 1795 -0.142284 -3.871737 2.000000 + MO| 1796 -0.142284 -3.871737 2.000000 + MO| 1797 -0.142279 -3.871609 2.000000 + MO| 1798 -0.141619 -3.853650 2.000000 + MO| 1799 -0.141619 -3.853650 2.000000 + MO| 1800 -0.140151 -3.813713 2.000000 + MO| 1801 -0.139915 -3.807272 2.000000 + MO| 1802 -0.139915 -3.807272 2.000000 + MO| 1803 -0.139211 -3.788120 2.000000 + MO| 1804 -0.139202 -3.787881 2.000000 + MO| 1805 -0.139202 -3.787880 2.000000 + MO| 1806 -0.139200 -3.787824 2.000000 + MO| 1807 -0.139194 -3.787648 2.000000 + MO| 1808 -0.139193 -3.787648 2.000000 + MO| 1809 -0.139140 -3.786189 2.000000 + MO| 1810 -0.138759 -3.775824 2.000000 + MO| 1811 -0.138759 -3.775824 2.000000 + MO| 1812 -0.136194 -3.706030 2.000000 + MO| 1813 -0.136194 -3.706030 2.000000 + MO| 1814 -0.136139 -3.704528 2.000000 + MO| 1815 -0.136139 -3.704528 2.000000 + MO| 1816 -0.136134 -3.704400 2.000000 + MO| 1817 -0.136097 -3.703375 2.000000 + MO| 1818 -0.135897 -3.697932 2.000000 + MO| 1819 -0.135786 -3.694936 2.000000 + MO| 1820 -0.135786 -3.694936 2.000000 + MO| 1821 -0.135499 -3.687126 2.000000 + MO| 1822 -0.135468 -3.686276 2.000000 + MO| 1823 -0.135448 -3.685741 2.000000 + MO| 1824 -0.135448 -3.685740 2.000000 + MO| 1825 -0.135430 -3.685239 2.000000 + MO| 1826 -0.135430 -3.685239 2.000000 + MO| 1827 -0.135416 -3.684856 2.000000 + MO| 1828 -0.135128 -3.677023 2.000000 + MO| 1829 -0.135128 -3.677023 2.000000 + MO| 1830 -0.134885 -3.670407 2.000000 + MO| 1831 -0.134885 -3.670407 2.000000 + MO| 1832 -0.134856 -3.669612 2.000000 + MO| 1833 -0.134827 -3.668819 2.000000 + MO| 1834 -0.134349 -3.655822 2.000000 + MO| 1835 -0.134349 -3.655821 2.000000 + MO| 1836 -0.133332 -3.628158 2.000000 + MO| 1837 -0.133332 -3.628158 2.000000 + MO| 1838 -0.133321 -3.627842 2.000000 + MO| 1839 -0.133233 -3.625465 2.000000 + MO| 1840 -0.133106 -3.621993 2.000000 + MO| 1841 -0.133106 -3.621993 2.000000 + MO| 1842 -0.131014 -3.565061 2.000000 + MO| 1843 -0.130410 -3.548636 2.000000 + MO| 1844 -0.130410 -3.548636 2.000000 + MO| 1845 -0.130137 -3.541215 2.000000 + MO| 1846 -0.129939 -3.535833 2.000000 + MO| 1847 -0.129939 -3.535833 2.000000 + MO| 1848 -0.129418 -3.521639 2.000000 + MO| 1849 -0.129418 -3.521639 2.000000 + MO| 1850 -0.129406 -3.521314 2.000000 + MO| 1851 -0.129331 -3.519287 2.000000 + MO| 1852 -0.129331 -3.519287 2.000000 + MO| 1853 -0.129324 -3.519073 2.000000 + MO| 1854 -0.128152 -3.487199 2.000000 + MO| 1855 -0.124857 -3.397520 2.000000 + MO| 1856 -0.124516 -3.388254 2.000000 + MO| 1857 -0.124516 -3.388254 2.000000 + MO| 1858 -0.124171 -3.378863 2.000000 + MO| 1859 -0.124170 -3.378845 2.000000 + MO| 1860 -0.124150 -3.378283 2.000000 + MO| 1861 -0.124150 -3.378283 2.000000 + MO| 1862 -0.124147 -3.378215 2.000000 + MO| 1863 -0.124147 -3.378215 2.000000 + MO| 1864 -0.124130 -3.377741 2.000000 + MO| 1865 -0.123844 -3.369960 2.000000 + MO| 1866 -0.123844 -3.369960 2.000000 + MO| 1867 -0.121165 -3.297074 2.000000 + MO| 1868 -0.116079 -3.158678 2.000000 + MO| 1869 -0.116079 -3.158678 2.000000 + MO| 1870 -0.075705 -2.060038 0.000000 + MO| 1871 -0.075705 -2.060038 0.000000 + MO| 1872 -0.058641 -1.595697 0.000000 + MO| 1873 -0.058641 -1.595697 0.000000 + MO| 1874 -0.053967 -1.468513 0.000000 + MO| 1875 -0.053967 -1.468513 0.000000 + MO| 1876 -0.053940 -1.467795 0.000000 + MO| 1877 -0.053666 -1.460330 0.000000 + MO| 1878 -0.053555 -1.457303 0.000000 + MO| 1879 -0.053555 -1.457303 0.000000 + MO| 1880 -0.048692 -1.324987 0.000000 + MO| 1881 -0.048664 -1.324212 0.000000 + MO| 1882 -0.048664 -1.324210 0.000000 + MO| 1883 -0.048664 -1.324210 0.000000 + MO| 1884 -0.048648 -1.323773 0.000000 + MO| 1885 -0.048644 -1.323659 0.000000 + MO| 1886 -0.048644 -1.323658 0.000000 + MO| 1887 -0.048642 -1.323619 0.000000 + MO| 1888 -0.048641 -1.323583 0.000000 + MO| 1889 -0.048641 -1.323581 0.000000 + MO| 1890 -0.048637 -1.323491 0.000000 + MO| 1891 -0.048627 -1.323210 0.000000 + MO| 1892 -0.048627 -1.323209 0.000000 + MO| 1893 -0.048616 -1.322921 0.000000 + MO| 1894 -0.048616 -1.322915 0.000000 + MO| 1895 -0.048616 -1.322913 0.000000 + MO| 1896 -0.048573 -1.321738 0.000000 + MO| 1897 -0.048573 -1.321738 0.000000 + MO| 1898 -0.048541 -1.320871 0.000000 + MO| 1899 -0.048541 -1.320870 0.000000 + MO| Sum: 3738.000000 + MO| E(Fermi): -0.116079 a.u. -3.158678 eV + MO| Band gap: 0.040374 a.u. 1.098640 eV + + + !-----------------------------------------------------------------------------! + Mulliken Population Analysis + + # Atom Element Kind Atomic population Net charge + 1 Se 1 5.835119 0.164881 + 2 Se 1 5.835380 0.164620 + 3 Se 1 5.835123 0.164877 + 4 Se 1 5.835381 0.164619 + 5 Se 1 5.835131 0.164869 + 6 Se 1 5.835391 0.164609 + 7 Se 1 5.835130 0.164870 + 8 Se 1 5.835392 0.164608 + 9 Se 1 5.835124 0.164876 + 10 Se 1 5.835381 0.164619 + 11 Se 1 5.835117 0.164883 + 12 Se 1 5.835379 0.164621 + 13 Se 1 5.835119 0.164881 + 14 Se 1 5.835381 0.164619 + 15 Se 1 5.835119 0.164881 + 16 Se 1 5.835384 0.164616 + 17 Se 1 5.835120 0.164880 + 18 Se 1 5.835384 0.164616 + 19 Se 1 5.835119 0.164881 + 20 Se 1 5.835384 0.164616 + 21 Se 1 5.835120 0.164880 + 22 Se 1 5.835383 0.164617 + 23 Se 1 5.835120 0.164880 + 24 Se 1 5.835383 0.164617 + 25 Se 1 5.835117 0.164883 + 26 Se 1 5.835374 0.164626 + 27 Se 1 5.835106 0.164894 + 28 Se 1 5.835355 0.164645 + 29 Se 1 5.835126 0.164874 + 30 Se 1 5.835375 0.164625 + 31 Se 1 5.835122 0.164878 + 32 Se 1 5.835375 0.164625 + 33 Se 1 5.835126 0.164874 + 34 Se 1 5.835375 0.164625 + 35 Se 1 5.835106 0.164894 + 36 Se 1 5.835355 0.164645 + 37 Se 1 5.835116 0.164884 + 38 Se 1 5.835373 0.164627 + 39 Se 1 5.835119 0.164881 + 40 Se 1 5.835382 0.164618 + 41 Se 1 5.835120 0.164880 + 42 Se 1 5.835383 0.164617 + 43 Se 1 5.835119 0.164881 + 44 Se 1 5.835385 0.164615 + 45 Se 1 5.835120 0.164880 + 46 Se 1 5.835383 0.164617 + 47 Se 1 5.835120 0.164880 + 48 Se 1 5.835383 0.164617 + 49 Se 1 5.835120 0.164880 + 50 Se 1 5.835384 0.164616 + 51 Se 1 5.835112 0.164888 + 52 Se 1 5.835376 0.164624 + 53 Se 1 5.835029 0.164971 + 54 Se 1 5.835167 0.164833 + 55 Se 1 5.835118 0.164882 + 56 Se 1 5.835421 0.164579 + 57 Se 1 5.835118 0.164882 + 58 Se 1 5.835421 0.164579 + 59 Se 1 5.835028 0.164972 + 60 Se 1 5.835167 0.164833 + 61 Se 1 5.835112 0.164888 + 62 Se 1 5.835376 0.164624 + 63 Se 1 5.835118 0.164882 + 64 Se 1 5.835383 0.164617 + 65 Se 1 5.835121 0.164879 + 66 Se 1 5.835382 0.164618 + 67 Se 1 5.835120 0.164880 + 68 Se 1 5.835384 0.164616 + 69 Se 1 5.835120 0.164880 + 70 Se 1 5.835384 0.164616 + 71 Se 1 5.835122 0.164878 + 72 Se 1 5.835384 0.164616 + 73 Se 1 5.835120 0.164880 + 74 Se 1 5.835384 0.164616 + 75 Se 1 5.835128 0.164872 + 76 Se 1 5.835434 0.164566 + 77 Se 1 5.834966 0.165034 + 78 Se 1 5.834751 0.165249 + 79 Se 1 5.837583 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0.164625 + 115 Se 1 5.835114 0.164886 + 116 Se 1 5.835375 0.164625 + 117 Se 1 5.835121 0.164879 + 118 Se 1 5.835380 0.164620 + 119 Se 1 5.835119 0.164881 + 120 Se 1 5.835384 0.164616 + 121 Se 1 5.835120 0.164880 + 122 Se 1 5.835379 0.164621 + 123 Se 1 5.835106 0.164894 + 124 Se 1 5.835356 0.164644 + 125 Se 1 5.835030 0.164970 + 126 Se 1 5.835166 0.164834 + 127 Se 1 5.837582 0.162418 + 128 Se 1 5.836075 0.163925 + 129 Se 1 5.825664 0.174336 + 130 Se 1 5.861009 0.138991 + 131 Se 1 5.875400 0.124600 + 132 Se 1 5.825667 0.174333 + 133 Se 1 5.861007 0.138993 + 134 Se 1 5.837582 0.162418 + 135 Se 1 5.836075 0.163925 + 136 Se 1 5.835028 0.164972 + 137 Se 1 5.835168 0.164832 + 138 Se 1 5.835108 0.164892 + 139 Se 1 5.835354 0.164646 + 140 Se 1 5.835117 0.164883 + 141 Se 1 5.835379 0.164621 + 142 Se 1 5.835122 0.164878 + 143 Se 1 5.835383 0.164617 + 144 Se 1 5.835123 0.164877 + 145 Se 1 5.835389 0.164611 + 146 Se 1 5.835124 0.164876 + 147 Se 1 5.835380 0.164620 + 148 Se 1 5.835125 0.164875 + 149 Se 1 5.835376 0.164624 + 150 Se 1 5.835118 0.164882 + 151 Se 1 5.835421 0.164579 + 152 Se 1 5.838328 0.161672 + 153 Se 1 5.835855 0.164145 + 154 Se 1 5.825667 0.174333 + 155 Se 1 5.861013 0.138987 + 156 Se 1 5.825667 0.174333 + 157 Se 1 5.861006 0.138994 + 158 Se 1 5.838331 0.161669 + 159 Se 1 5.835856 0.164144 + 160 Se 1 5.835117 0.164883 + 161 Se 1 5.835424 0.164576 + 162 Se 1 5.835126 0.164874 + 163 Se 1 5.835375 0.164625 + 164 Se 1 5.835123 0.164877 + 165 Se 1 5.835382 0.164618 + 166 Se 1 5.835126 0.164874 + 167 Se 1 5.835386 0.164614 + 168 Se 1 5.835126 0.164874 + 169 Se 1 5.835390 0.164610 + 170 Se 1 5.835127 0.164873 + 171 Se 1 5.835388 0.164612 + 172 Se 1 5.835130 0.164870 + 173 Se 1 5.835392 0.164608 + 174 Se 1 5.835124 0.164876 + 175 Se 1 5.835374 0.164626 + 176 Se 1 5.835117 0.164883 + 177 Se 1 5.835422 0.164578 + 178 Se 1 5.837584 0.162416 + 179 Se 1 5.836077 0.163923 + 180 Se 1 5.835173 0.164827 + 181 Se 1 5.835168 0.164832 + 182 Se 1 5.837583 0.162417 + 183 Se 1 5.836074 0.163926 + 184 Se 1 5.835117 0.164883 + 185 Se 1 5.835422 0.164578 + 186 Se 1 5.835123 0.164877 + 187 Se 1 5.835375 0.164625 + 188 Se 1 5.835131 0.164869 + 189 Se 1 5.835392 0.164608 + 190 Se 1 5.835128 0.164872 + 191 Se 1 5.835390 0.164610 + 192 Se 1 5.835127 0.164873 + 193 Se 1 5.835391 0.164609 + 194 Se 1 5.835125 0.164875 + 195 Se 1 5.835390 0.164610 + 196 Se 1 5.835129 0.164871 + 197 Se 1 5.835391 0.164609 + 198 Se 1 5.835131 0.164869 + 199 Se 1 5.835391 0.164609 + 200 Se 1 5.835125 0.164875 + 201 Se 1 5.835376 0.164624 + 202 Se 1 5.835028 0.164972 + 203 Se 1 5.835167 0.164833 + 204 Se 1 5.834965 0.165035 + 205 Se 1 5.834751 0.165249 + 206 Se 1 5.834965 0.165035 + 207 Se 1 5.834751 0.165249 + 208 Se 1 5.835028 0.164972 + 209 Se 1 5.835167 0.164833 + 210 Se 1 5.835125 0.164875 + 211 Se 1 5.835376 0.164624 + 212 Se 1 5.835131 0.164869 + 213 Se 1 5.835392 0.164608 + 214 Se 1 5.835131 0.164869 + 215 Se 1 5.835393 0.164607 + 216 Se 1 5.835126 0.164874 + 217 Se 1 5.835392 0.164608 + 218 Se 1 5.835125 0.164875 + 219 Se 1 5.835390 0.164610 + 220 Se 1 5.835125 0.164875 + 221 Se 1 5.835390 0.164610 + 222 Se 1 5.835126 0.164874 + 223 Se 1 5.835388 0.164612 + 224 Se 1 5.835123 0.164877 + 225 Se 1 5.835381 0.164619 + 226 Se 1 5.835107 0.164893 + 227 Se 1 5.835354 0.164646 + 228 Se 1 5.835111 0.164889 + 229 Se 1 5.835376 0.164624 + 230 Se 1 5.835128 0.164872 + 231 Se 1 5.835434 0.164566 + 232 Se 1 5.835111 0.164889 + 233 Se 1 5.835376 0.164624 + 234 Se 1 5.835107 0.164893 + 235 Se 1 5.835354 0.164646 + 236 Se 1 5.835123 0.164877 + 237 Se 1 5.835381 0.164619 + 238 Se 1 5.835128 0.164872 + 239 Se 1 5.835390 0.164610 + 240 Se 1 5.835127 0.164873 + 241 Se 1 5.835394 0.164606 + 242 Se 1 5.835128 0.164872 + 243 Se 1 5.835392 0.164608 + 244 Se 1 5.835127 0.164873 + 245 Se 1 5.835394 0.164606 + 246 Se 1 5.835128 0.164872 + 247 Se 1 5.835390 0.164610 + 248 Se 1 5.835124 0.164876 + 249 Se 1 5.835390 0.164610 + 250 Se 1 5.835121 0.164879 + 251 Se 1 5.835380 0.164620 + 252 Se 1 5.835116 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-0.977 + 422 W 2 14.000 14.977 -0.977 + 423 W 2 14.000 14.977 -0.977 + 424 W 2 14.000 14.977 -0.977 + 425 W 2 14.000 14.977 -0.977 + 426 W 2 14.000 14.977 -0.977 + 427 W 2 14.000 14.977 -0.977 + 428 W 2 14.000 14.977 -0.977 + 429 W 2 14.000 14.977 -0.977 + 430 W 2 14.000 14.977 -0.977 + 431 W 2 14.000 14.977 -0.977 + + Total Charge 0.005 + !-----------------------------------------------------------------------------! + + ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -12545.989805779126982 + + ------------------------------------------------------------------------------- + - - + - DBCSR STATISTICS - + - - + ------------------------------------------------------------------------------- + COUNTER TOTAL BLAS SMM ACC + flops 17 x 17 x 43 6046083456 0.0% 100.0% 0.0% + flops 35 x 17 x 43 9711963660 0.0% 100.0% 0.0% + flops 17 x 35 x 43 9717336510 0.0% 100.0% 0.0% + flops 35 x 35 x 43 13698871200 0.0% 100.0% 0.0% + flops 17 x 17 x 32 53992931328 0.0% 100.0% 0.0% + flops 35 x 17 x 32 86730094080 0.0% 100.0% 0.0% + flops 17 x 35 x 32 86778074880 0.0% 100.0% 0.0% + flops 35 x 35 x 32 122334105600 0.0% 100.0% 0.0% + flops 17 x 17 x 64 206972903424 0.0% 100.0% 0.0% + flops 35 x 17 x 64 332465360640 0.0% 100.0% 0.0% + flops 17 x 35 x 64 332649287040 0.0% 100.0% 0.0% + flops 35 x 35 x 64 468947404800 0.0% 100.0% 0.0% + flops inhomo. stacks 0 0.0% 0.0% 0.0% + flops total 1.730044E+12 0.0% 100.0% 0.0% + flops max/rank 9.245388E+09 0.0% 100.0% 0.0% + matmuls inhomo. stacks 0 0.0% 0.0% 0.0% + matmuls total 27107892 0.0% 100.0% 0.0% + number of processed stacks 653184 0.0% 100.0% 0.0% + average stack size 0.0 41.5 0.0 + marketing flops 7.723148E+12 + ------------------------------------------------------------------------------- + # multiplications 21 + max memory usage/rank 2.019922E+09 + # max total images/rank 3 + # max 3D layers 1 + # MPI messages exchanged 303912 + MPI messages size (bytes): + total size 88.605401E+09 + min size 136.960000E+03 + max size 423.936000E+03 + average size 291.549531E+03 + MPI breakdown and total messages size (bytes): + size <= 128 0 0 + 128 < size <= 8192 0 0 + 8192 < size <= 32768 0 0 + 32768 < size <= 131072 0 0 + 131072 < size <= 4194304 303912 88605395424 + 4194304 < size <= 16777216 0 0 + 16777216 < size 0 0 + ------------------------------------------------------------------------------- + + *** WARNING in dbcsr_mm.F:290 :: Using a non-square number of MPI ranks *** + *** might lead to poor performance. Used ranks: 216 Suggested: 225 441 *** + + ------------------------------------------------------------------------------- + - - + - DBCSR MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Bcast 13 12. + MP_Allreduce 191 12. + MP_Alltoall 600 559374. + MP_ISend 3024 143916. + MP_IRecv 2982 140968. + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - DBM STATISTICS - + - - + ------------------------------------------------------------------------------- + M x N x K COUNT PERCENT + ------------------------------------------------------------------------------- + + ------------------------------------------------------------------------------- + - - + - GRID STATISTICS - + - - + ------------------------------------------------------------------------------- + LP KERNEL BACKEND COUNT PERCENT + 5 collocate general REF 2481402 23.77% + 5 integrate general REF 2368611 22.69% + 4 collocate general REF 1567060 15.01% + 4 integrate general REF 1495830 14.33% + 6 collocate general REF 1149984 11.02% + 6 integrate general REF 1097712 10.51% + 0 collocate general REF 186192 1.78% + 0 integrate general REF 93096 0.89% + ------------------------------------------------------------------------------- + + MEMORY| Estimated peak process memory [MiB] 1961 + + ------------------------------------------------------------------------------- + ---- MULTIGRID INFO ---- + ------------------------------------------------------------------------------- + count for grid 1: 4642966 cutoff [a.u.] 200.00 + count for grid 2: 2245254 cutoff [a.u.] 66.67 + count for grid 3: 937953 cutoff [a.u.] 22.22 + count for grid 4: 126288 cutoff [a.u.] 7.41 + total gridlevel count : 7952461 + + ------------------------------------------------------------------------------- + - - + - MESSAGE PASSING PERFORMANCE - + - - + ------------------------------------------------------------------------------- + + ROUTINE CALLS AVE VOLUME [Bytes] + MP_Group 4 + MP_Bcast 149 6324058. + MP_Allreduce 812 5388. + MP_Sync 48 + MP_Alltoall 549 15054146. + MP_SendRecv 9460 101592. + MP_ISendRecv 9030 101592. + MP_Wait 15443 + MP_comm_split 22 + MP_ISend 5760 977002. + MP_IRecv 5760 976858. + MP_Recv 177 2539264. + ------------------------------------------------------------------------------- + + + ------------------------------------------------------------------------------- + - - + - R E F E R E N C E S - + - - + ------------------------------------------------------------------------------- + + CP2K version 2023.1 (Development Version), the CP2K developers group (2023). + CP2K is freely available from https://www.cp2k.org/ . + + Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; + Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; + Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; + Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; + Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; + Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; + Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; + Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; + Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; + Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; + VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. + The Journal of Chemical Physics, 152 (19), (2020). + CP2K: An electronic structure and molecular dynamics software package - + Quickstep: Efficient and accurate electronic structure calculations. + https://doi.org/10.1063/5.0007045 + + Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan; + Najibi, Asim; Grimme, Stefan. , 19 (48), (2017). + A look at the density functional theory zoo with the advanced GMTKN55 database + for general main group thermochemistry, kinetics and noncovalent interactions. + https://doi.org/10.1039/C7CP04913G + + 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. + https://doi.org/10.1002/9781118670712.ch8 + + Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. + Proceedings of Intl. Supercomputing Conference, 981-991 (2016). + LIBXSMM: Accelerating Small Matrix Multiplications + by Runtime Code Generation. + https://doi.org/10.1109/SC.2016.83 + + 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. + https://doi.org/10.1016/j.parco.2014.03.012 + + Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. + WIREs Comput Mol Sci., 4 (1), 15-25 (2014). + CP2K: atomistic simulations of condensed matter systems. + https://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. + https://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. + https://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. + https://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. + https://doi.org/10.1007/s00214-005-0655-y + + Frigo, M; Johnson, SG. + PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). + The design and implementation of FFTW3. + https://doi.org/10.1109/JPROC.2004.840301 + + Lippert, G; Hutter, J; Parrinello, M. + THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999). + The Gaussian and augmented-plane-wave density functional method for ab + initio molecular dynamics simulations. + https://doi.org/10.1007/s002140050523 + + Krack, M; Parrinello, M. + PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000). + All-electron ab-initio molecular dynamics. + https://doi.org/10.1039/b001167n + + Hartwigsen, C; Goedecker, S; Hutter, J. + PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). + Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. + https://doi.org/10.1103/PhysRevB.58.3641 + + Perdew, JP; Burke, K; Ernzerhof, M. + PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). + Generalized gradient approximation made simple. + https://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. + https://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 5.215 5.229 250.256 250.264 + qs_energies 1 2.0 0.002 0.004 244.378 244.379 + scf_env_do_scf 1 3.0 0.001 0.002 235.345 235.582 + scf_env_do_scf_inner_loop 21 4.0 0.003 0.006 235.344 235.581 + qs_scf_new_mos 21 5.0 0.001 0.002 136.220 136.356 + eigensolver_symm 21 6.0 0.002 0.003 133.745 133.800 + cp_fm_syevd 22 6.9 0.001 0.001 107.853 107.927 + cp_fm_redistribute_end 22 7.9 24.083 107.623 24.102 107.624 + cp_fm_syevd_base 22 7.9 83.311 107.240 83.311 107.240 + qs_ks_update_qs_env 21 5.0 0.000 0.000 63.406 63.487 + rebuild_ks_matrix 21 6.0 0.000 0.000 63.385 63.467 + qs_ks_build_kohn_sham_matrix 21 7.0 0.007 0.010 63.384 63.466 + rs_pw_transfer 217 9.4 0.003 0.003 27.424 33.948 + pw_transfer 467 9.9 0.042 0.058 31.930 32.312 + fft_wrap_pw1pw2 404 11.0 0.004 0.006 31.673 32.031 + fft_wrap_pw1pw2_200 275 12.3 1.740 1.861 30.385 30.795 + qs_rho_update_rho_low 22 5.0 0.000 0.000 29.378 29.409 + calculate_rho_elec 22 6.0 0.063 0.082 29.368 29.400 + fft3d_ps 404 13.0 9.067 11.022 26.747 27.370 + sum_up_and_integrate 21 8.0 0.141 0.192 25.569 25.581 + integrate_v_rspace 21 9.0 0.001 0.001 25.428 25.456 + density_rs2pw 22 7.0 0.002 0.002 15.547 21.987 + qs_vxc_create 21 8.0 0.001 0.005 21.703 21.708 + xc_vxc_pw_create 21 9.0 0.316 0.332 21.701 21.706 + cp_fm_symm 21 7.0 16.672 16.865 16.672 16.865 + mp_waitany 5760 11.4 9.464 16.703 9.464 16.703 + xc_pw_derive 126 11.0 0.002 0.002 16.197 16.468 + rs_pw_transfer_RS2PW_200 45 9.9 4.861 5.316 9.169 16.203 + grid_collocate_task_list 22 7.0 12.762 15.713 12.762 15.713 + mp_alltoall_z22v 404 15.0 14.863 15.608 14.863 15.608 + parallel_gemm_fm 42 7.0 0.000 0.000 14.634 14.841 + parallel_gemm_fm_cosma 42 8.0 14.634 14.841 14.634 14.841 + grid_integrate_task_list 21 10.0 10.483 13.077 10.483 13.077 + potential_pw2rs 21 10.0 0.006 0.007 12.019 12.062 + xc_rho_set_and_dset_create 21 10.0 0.177 0.189 10.291 11.183 + xc_pw_divergence 21 10.0 0.001 0.001 10.737 10.959 + mp_alltoall_d11v 301 9.2 4.171 9.821 4.171 9.821 + x_to_yz 168 14.0 1.727 2.379 9.237 9.393 + rs_pw_transfer_PW2RS_200 43 10.9 4.743 4.869 8.815 8.989 + yz_to_x 150 14.4 0.840 0.967 8.156 8.723 + rs_gather_matrices 21 10.0 0.021 0.030 2.925 8.541 + init_scf_run 1 3.0 0.000 0.000 7.337 7.338 + prepare_gapw_den 21 8.0 0.000 0.000 7.122 7.174 + put_rho0_on_grid 21 9.0 0.060 0.081 7.116 7.168 + gspace_mixing 20 5.0 0.058 0.076 6.421 6.422 + cp_fm_power 1 4.0 0.025 0.028 5.808 5.814 + integrate_vhg0_rspace 21 8.0 0.001 0.001 5.504 5.584 + ------------------------------------------------------------------------------- + + The number of warnings for this run is : 2 + + ------------------------------------------------------------------------------- + **** **** ****** ** PROGRAM ENDED AT 2023-04-26 10:54:29.161 + ***** ** *** *** ** PROGRAM RAN ON f0233.nhr.fau.de + ** **** ****** PROGRAM RAN BY b165da13 + ***** ** ** ** ** PROGRAM PROCESS ID 3008059 + **** ** ******* ** PROGRAM STOPPED IN /home/atuin/b165da/b165da13/74_rerun_ + 70_with_new_shifts/10_shift=-01.0pm +=== JOB_STATISTICS === +=== current date : Wed Apr 26 10:54:33 CEST 2023 += Job-ID : 548022 on fritz += Job-Name : Defect_level_D_mode += Job-Command : /home/atuin/b165da/b165da13/74_rerun_70_with_new_shifts/10_shift=-01.0pm/run.slurm += Initial workdir : /home/atuin/b165da/b165da13/74_rerun_70_with_new_shifts/10_shift=-01.0pm/./ += Queue/Partition : multinode += Slurm account : b165da with QOS=normal += Requested resources: cpu=216,node=3,billing=216 for 04:00:00 += Elapsed runtime : 00:04:28 += Total RAM usage : 226.8 GiB += Node list : f[0233,0240,0245] += Subm/Elig/Start/End: 2023-04-26T10:46:17 / 2023-04-26T10:46:17 / 2023-04-26T10:50:04 / 2023-04-26T10:54:32 +====================== +=== Quota infos ====== + Path Used SoftQ HardQ Gracetime Filec FileQ FiHaQ FileGrace + /home/hpc 4403.5M 52.4G 104.9G N/A 96K 500K 1,000K N/A + /home/vault 0.0K 524.3G 1048.6G N/A 1 200K 400K N/A + /lustre 4.0K 0.0K 0.0K N/A 1 20,000 250K N/A +====================== diff --git a/tests/data/cp2k/version_2023_1/Energy_calc.inp b/tests/data/cp2k/version_2023_1/Energy_calc.inp new file mode 100644 index 00000000..ff4fb873 --- /dev/null +++ b/tests/data/cp2k/version_2023_1/Energy_calc.inp @@ -0,0 +1,93 @@ +&GLOBAL + PROJECT Energy_defect_shifted + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM + EXTENDED_FFT_LENGTHS +&END GLOBAL + +&FORCE_EVAL + METHOD Quickstep + &DFT + &PRINT + &MO + ENERGIES + &END MO + &END PRINT + BASIS_SET_FILE_NAME BASIS_MOLOPT + BASIS_SET_FILE_NAME ./BASIS_MOLOPT_UZH + POTENTIAL_FILE_NAME GTH_POTENTIALS + &QS + METHOD GAPW + &END QS + &POISSON + PERIODIC XY + POISSON_SOLVER ANALYTIC + &END POISSON + &SCF + !&SMEAR + !METHOD FERMI_DIRAC + !ELECTRONIC_TEMPERATURE [K] 300 + !&END SMEAR + ADDED_MOS 30 + SCF_GUESS RESTART + MAX_SCF 500 + &PRINT + &RESTART + &EACH + QS_SCF 10 + &END EACH + &END RESTART + &END PRINT + &MIXING + METHOD BROYDEN_MIXING + ALPHA 0.4 + BETA 1.5 + NBROYDEN 8 + &END + CHOLESKY OFF + &END SCF + !&KPOINTS + ! SCHEME GAMMA + !&END KPOINTS + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &VDW_POTENTIAL + POTENTIAL_TYPE PAIR_POTENTIAL + &PAIR_POTENTIAL + TYPE DFTD3 + PARAMETER_FILE_NAME dftd3.dat + REFERENCE_FUNCTIONAL PBE + CALCULATE_C9_TERM T + &END PAIR_POTENTIAL + &END VDW_POTENTIAL + &END XC + &MGRID + REL_CUTOFF 100 + CUTOFF 400 + &END MGRID + &END DFT + + &SUBSYS + &CELL + A 39.82807949361525 0.0 0.0 + B -19.914039746807624 34.49212862541686 0.0 + C 0.0 0.0 40.0 + PERIODIC XY + &END CELL + &TOPOLOGY + COORD_FILE_NAME supercell.xyz + COORD_FILE_FORMAT XYZ + &CENTER_COORDINATES + &END CENTER_COORDINATES + &END TOPOLOGY + &KIND W + BASIS_SET TZVP-MOLOPT-PBE-GTH-q14 + POTENTIAL GTH-PBE-q14 + &END KIND + &KIND Se + BASIS_SET TZVP-MOLOPT-PBE-GTH-q6 + POTENTIAL GTH-PBE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL diff --git a/tests/data/cp2k/version_2023_1/run.slurm b/tests/data/cp2k/version_2023_1/run.slurm new file mode 100644 index 00000000..9c36d04b --- /dev/null +++ b/tests/data/cp2k/version_2023_1/run.slurm @@ -0,0 +1,37 @@ +#!/bin/bash -l +# Job Name and Files (also --job-name) +#SBATCH -J Defect_level_D_mode + +#Output and error (also --output, --error): +#SBATCH -o ./%x.%j.out +#SBATCH -e ./%x.%j.err + +#Mailing +#SBATCH --mail-user=maximilian.graml@ur.de +#SBATCH --mail-type=ALL + +#Initial working directory (also --chdir): +#SBATCH -D ./ + +# Change here the job size and time limit: +#SBATCH --time=4:00:00 +#SBATCH --nodes=3 +#SBATCH --ntasks-per-core=1 +#SBATCH --ntasks=216 +#SBATCH --partition=multinode + +#Setup of execution environment +#SBATCH --export=NONE +unset SLURM_EXPORT_ENV + +module load intel +module load mkl +module load intelmpi + +source /home/atuin/b165da/b165da10/01_CP2K_compilations/09_toolchain_with_MKL_without_libtorch/cp2k/tools/toolchain/install/setup + +export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK + +exec="/home/atuin/b165da/b165da10/01_CP2K_compilations/09_toolchain_with_MKL_without_libtorch/cp2k/exe/local/cp2k.psmp" + +srun $exec Energy_calc.inp \ No newline at end of file diff --git a/tests/data/cp2k/version_2023_1/supercell.xyz b/tests/data/cp2k/version_2023_1/supercell.xyz new file mode 100644 index 00000000..c3cd80d8 --- /dev/null +++ b/tests/data/cp2k/version_2023_1/supercell.xyz @@ -0,0 +1,433 @@ +431 + +Se 1.6595033100 0.9581146800 7.4900000000 +Se 1.6595033100 0.9581146800 10.8485528000 +Se -0.0000000022 3.8324587321 7.4900000000 +Se -0.0000000022 3.8324587321 10.8485528000 +Se -1.6595033145 6.7068027842 7.4900000000 +Se -1.6595033145 6.7068027842 10.8485528000 +Se -3.3190066267 9.5811468364 7.4900000000 +Se -3.3190066267 9.5811468364 10.8485528000 +Se -4.9785099389 12.4554908885 7.4900000000 +Se -4.9785099389 12.4554908885 10.8485528000 +Se -6.6380132512 15.3298349406 7.4900000000 +Se -6.6380132512 15.3298349406 10.8485528000 +Se -8.2975165634 18.2041789927 7.4900000000 +Se -8.2975165634 18.2041789927 10.8485528000 +Se -9.9570198756 21.0785230448 7.4900000000 +Se -9.9570198756 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31.6177845733 9.1638917846 +W 36.5090728691 0.0000000000 9.1638917846 +W 34.8495695569 2.8743440521 9.1638917846 +W 33.1900662447 5.7486881042 9.1638917846 +W 31.5305629324 8.6230321564 9.1638917846 +W 29.8710596202 11.4973762085 9.1638917846 +W 28.2115563080 14.3717202606 9.1638917846 +W 26.5520529957 17.2460643127 9.1638917846 +W 24.8925496835 20.1204083648 9.1638917846 +W 23.2330463713 22.9947524169 9.1638917846 +W 21.5735430590 25.8690964691 9.1638917846 +W 19.9140397468 28.7434405212 9.1638917846 +W 18.2545364346 31.6177845733 9.1638917846 diff --git a/tests/test_cp2kparser.py b/tests/test_cp2kparser.py index 1fe1bf0f..aa58342a 100644 --- a/tests/test_cp2kparser.py +++ b/tests/test_cp2kparser.py @@ -31,6 +31,30 @@ def parser(): return CP2KParser() +def test_versioning(parser): + """ + Test for breaking changes between versions. + Known breaks: + - v2023.1: + -- Change of geometry section header from `MODULE QUICKSTEP: ATOMIC COORDINATES angstrom` + to `MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM` + """ + + # v2023.1: try elements and positions + archive = EntryArchive() + parser.parse( + "tests/data/cp2k/version_2023_1/Defect_level_D_mode.548022.out", archive, None + ) + + sec_run = archive.run[0] + assert sec_run.system[0].atoms.labels == 287 * ["Se"] + 144 * ["W"] + assert list(sec_run.system[0].atoms.positions[0].to("angstrom").magnitude) == [ + 11.616523, + 1.916229, + 18.320724, + ] + + def test_single_point(parser): archive = EntryArchive() parser.parse("tests/data/cp2k/single_point/si_bulk8.out", archive, None)