Hello CP2K community,
I have recently switched from cp2k-2024.1 to cp2k-2025.1 and initially got
some strange output. Running some test calculations using the same input
with both versions, I found that the energy eigenvalues are shifted, and
the HOMO - LUMO gap is much larger in 2025.1.
- 2024.1:
*
-0.15118136 -0.15058927 -0.15030345 -0.14919531
-0.14827092 -0.14449236 -0.14178774 -0.14087384
-0.14005256
Fermi Energy [eV] : -3.811024
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
OT| Eigensolver reached convergence in 763 iterations
0.19181627
HOMO - LUMO gap [eV] : 9.030610
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:
-1322.383368758011557
*
- 2025.1:
*
-0.25036349 -0.25011266 -0.24923456 -0.24855820
-0.24640841 -0.24154336 -0.23787275 -0.23769990
-0.23629481
Fermi Energy [eV] : -6.429909
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
OT| Eigensolver reached convergence in 887 iterations
0.25231706
HOMO - LUMO gap [eV] : 13.295805
ENERGY| Total FORCE_EVAL ( QS ) energy [hartree]
-1322.383368757196422
*
Both calculations use PBE0 with ADMM pFIT3 and are started from a RESTART
file from a PBE calculations, the system is amorphous Polyethylene. The
2024.1 HOMO-LUMO gap was pretty reasonable, the newer one is very high
compared with experimental values and previously reported hybrid functional
results.
I didn't find anyone else experiencing this issue, does anyone have any
idea what might be going on?
Thank you,
Max
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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 60 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 16
DBCSR| OMP: Current number of threads 8
DBCSR| OMP: Max number of threads 8
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-11-03 17:02:54.542
***** ** *** *** ** PROGRAM STARTED ON nid001366
** **** ****** PROGRAM STARTED BY maxpi
***** ** ** ** ** PROGRAM PROCESS ID 3202814
**** ** ******* ** PROGRAM STARTED IN /cfs/klemming/projects/supr/naiss2023
-5-184/trap_simulations/PBE0/pe_pure/
cp2k/methods/GPW/C192
CP2K| version string: CP2K version 2025.1
CP2K| source code revision number: git:9635df4
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack xsmm max_contr=
CP2K| 4 plumed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Thu 03 Apr 2025 08:48:27 PM CEST
CP2K| Program compiled on login3
CP2K| Program compiled for cp2k-2025.1-cpeGNU
CP2K| Data directory path /pdc/software/24.11/eb/software/cp2k/2025.1-cpeGNU
CP2K| Input file name pbe0_pse_admm_p.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name pe_pure.pdb
GLOBAL| Method name CP2K
GLOBAL| Project name pe_pse
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 8
GLOBAL| This output is from process 0
GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default
GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 262456252 262456252 262456252 262456252
MEMORY| MemFree 240406588 240406588 240406588 240406588
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 844036 844036 844036 844036
MEMORY| Slab 15389148 15389148 15389148 15389148
MEMORY| SReclaimable 199120 199120 199120 199120
MEMORY| MemLikelyFree 241449744 241449744 241449744 241449744
*** 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]: 5513.338764
CELL_TOP| Vector a [angstrom 17.666 0.000 0.000 |a| = 17.666000
CELL_TOP| Vector b [angstrom 0.000 17.666 0.000 |b| = 17.666000
CELL_TOP| Vector c [angstrom 0.000 0.000 17.666 |c| = 17.666000
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]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
CELL| Volume [angstrom^3]: 5513.338764
CELL| Vector a [angstrom]: 17.666 0.000 0.000 |a| = 17.666000
CELL| Vector b [angstrom]: 0.000 17.666 0.000 |b| = 17.666000
CELL| Vector c [angstrom]: 0.000 0.000 17.666 |c| = 17.666000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 5513.338764
CELL_REF| Vector a [angstrom 17.666 0.000 0.000 |a| = 17.666000
CELL_REF| Vector b [angstrom 0.000 17.666 0.000 |b| = 17.666000
CELL_REF| Vector c [angstrom 0.000 0.000 17.666 |c| = 17.666000
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]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2025) **
** 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 NN50
DFT| XC derivatives NN50_SMOOTH
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized}
FUNCTIONAL| PBE_HOLE_T_C_LR:
FUNCTIONAL| {LDA version}
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]: 18.90
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2870
vdW POTENTIAL| s8 Scaling Factor: 0.9280
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: C1 Number of atoms: 192
Orbital Basis Set DZVP-GTH-q4
Number of orbital shell sets: 2
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 4.336238 0.319274
1.288184 -0.025219
0.403777 -0.248447
0.118788 -0.057170
1 2 3s 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.144208
1 3 3px 4.336238 -0.783226
1.288184 -0.542954
0.403777 -0.216197
0.118788 -0.040339
1 3 3py 4.336238 -0.783226
1.288184 -0.542954
0.403777 -0.216197
0.118788 -0.040339
1 3 3pz 4.336238 -0.783226
1.288184 -0.542954
0.403777 -0.216197
0.118788 -0.040339
1 4 4px 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.099404
1 4 4py 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.099404
1 4 4pz 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.099404
2 1 3dx2 0.550000 0.578155
2 1 3dxy 0.550000 1.001394
2 1 3dxz 0.550000 1.001394
2 1 3dy2 0.550000 0.578155
2 1 3dyz 0.550000 1.001394
2 1 3dz2 0.550000 0.578155
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 7
Number of orbital shells: 7
Number of primitive Cartesian functions: 7
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 1s 0.143490 0.166160
2 1 1s 0.450840 0.392127
3 1 1s 4.420950 2.172935
4 1 1px 0.152150 0.135450
4 1 1py 0.152150 0.135450
4 1 1pz 0.152150 0.135450
5 1 1px 0.670820 0.865362
5 1 1py 0.670820 0.865362
5 1 1pz 0.670820 0.865362
6 1 1px 3.053900 5.754513
6 1 1py 3.053900 5.754513
6 1 1pz 3.053900 5.754513
7 1 1dx2 0.800000 1.113825
7 1 1dxy 0.800000 1.929201
7 1 1dxz 0.800000 1.929201
7 1 1dy2 0.800000 1.113825
7 1 1dyz 0.800000 1.929201
7 1 1dz2 0.800000 1.113825
Atomic covalent radius [Angstrom]: 0.770
Atomic van der Waals radius [Angstrom]: 1.700
GTH Potential information for GTH-PBE0-q4
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: 4.321387
Electronic configuration (s p d ...): 2 2 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.340152 -8.756260 1.332124
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302558 9.589804
2. Atomic kind: H11 Number of atoms: 192
Orbital Basis Set DZVP-GTH-q1
Number of orbital shell sets: 2
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 8.374435 -0.099425
1.805868 -0.148088
0.485253 -0.165568
0.165824 -0.102436
1 2 2s 8.374435 0.000000
1.805868 0.000000
0.485253 0.000000
0.165824 0.185202
2 1 2px 0.727000 0.956881
2 1 2py 0.727000 0.956881
2 1 2pz 0.727000 0.956881
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 6
Number of spherical basis functions: 6
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.455955
3 1 1s 3.585030 1.856862
4 1 1px 1.000000 1.425411
4 1 1py 1.000000 1.425411
4 1 1pz 1.000000 1.425411
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
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: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
3. Atomic kind: H12 Number of atoms: 192
Orbital Basis Set DZVP-GTH-q1
Number of orbital shell sets: 2
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 8.374435 -0.099425
1.805868 -0.148088
0.485253 -0.165568
0.165824 -0.102436
1 2 2s 8.374435 0.000000
1.805868 0.000000
0.485253 0.000000
0.165824 0.185202
2 1 2px 0.727000 0.956881
2 1 2py 0.727000 0.956881
2 1 2pz 0.727000 0.956881
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 6
Number of spherical basis functions: 6
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.455955
3 1 1s 3.585030 1.856862
4 1 1px 1.000000 1.425411
4 1 1py 1.000000 1.425411
4 1 1pz 1.000000 1.425411
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
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: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
4. Atomic kind: H13 Number of atoms: 2
Orbital Basis Set DZVP-GTH-q1
Number of orbital shell sets: 2
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 8.374435 -0.099425
1.805868 -0.148088
0.485253 -0.165568
0.165824 -0.102436
1 2 2s 8.374435 0.000000
1.805868 0.000000
0.485253 0.000000
0.165824 0.185202
2 1 2px 0.727000 0.956881
2 1 2py 0.727000 0.956881
2 1 2pz 0.727000 0.956881
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 6
Number of spherical basis functions: 6
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.455955
3 1 1s 3.585030 1.856862
4 1 1px 1.000000 1.425411
4 1 1py 1.000000 1.425411
4 1 1pz 1.000000 1.425411
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
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: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 578
- Shell sets: 1156
- Shells: 2118
- Primitive Cartesian functions: 2890
- Cartesian basis functions: 4618
- Spherical basis functions: 4426
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 2888
- Shells: 2888
- Primitive Cartesian functions: 2888
- Cartesian basis functions: 5772
- Spherical basis functions: 5580
Maximum angular momentum 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 16.180000 3.490000 9.400000 4.0000 12.0107
2 2 H 1 16.460000 4.420000 8.900000 1.0000 1.0079
3 3 H 1 15.480000 3.660000 10.220000 1.0000 1.0079
4 4 H 1 15.670000 2.910000 8.640000 1.0000 1.0079
5 1 C 6 17.450000 2.730000 9.810000 4.0000 12.0107
6 2 H 1 17.980000 3.250000 10.610000 1.0000 1.0079
7 3 H 1 18.060000 2.710000 8.910000 1.0000 1.0079
8 1 C 6 17.170000 1.300000 10.240000 4.0000 12.0107
9 2 H 1 16.870000 0.800000 9.320000 1.0000 1.0079
10 3 H 1 16.260000 1.220000 10.830000 1.0000 1.0079
11 1 C 6 18.430000 0.580000 10.780000 4.0000 12.0107
12 2 H 1 18.590000 0.890000 11.810000 1.0000 1.0079
13 3 H 1 19.290000 0.860000 10.170000 1.0000 1.0079
14 1 C 6 18.220000 -0.920000 10.780000 4.0000 12.0107
15 2 H 1 19.140000 -1.450000 11.010000 1.0000 1.0079
16 3 H 1 17.920000 -1.260000 9.790000 1.0000 1.0079
17 1 C 6 17.150000 -1.430000 11.850000 4.0000 12.0107
18 2 H 1 16.200000 -0.920000 11.680000 1.0000 1.0079
19 3 H 1 17.420000 -1.130000 12.870000 1.0000 1.0079
20 1 C 6 16.990000 -2.920000 11.700000 4.0000 12.0107
21 2 H 1 17.950000 -3.430000 11.810000 1.0000 1.0079
22 3 H 1 16.650000 -3.190000 10.700000 1.0000 1.0079
23 1 C 6 16.060000 -3.510000 12.780000 4.0000 12.0107
24 2 H 1 16.390000 -3.160000 13.760000 1.0000 1.0079
25 3 H 1 16.170000 -4.590000 12.830000 1.0000 1.0079
26 1 C 6 14.590000 -3.120000 12.560000 4.0000 12.0107
27 2 H 1 14.310000 -3.300000 11.520000 1.0000 1.0079
28 3 H 1 14.420000 -2.060000 12.760000 1.0000 1.0079
29 1 C 6 13.510000 -3.930000 13.360000 4.0000 12.0107
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344 1 C 6 -11.910000 -6.680000 11.340000 4.0000 12.0107
345 2 H 1 -10.980000 -6.320000 11.780000 1.0000 1.0079
346 3 H 1 -12.230000 -7.600000 11.840000 1.0000 1.0079
347 1 C 6 -12.930000 -5.590000 11.620000 4.0000 12.0107
348 2 H 1 -13.180000 -5.640000 12.680000 1.0000 1.0079
349 3 H 1 -13.820000 -5.800000 11.030000 1.0000 1.0079
350 1 C 6 -12.450000 -4.220000 11.300000 4.0000 12.0107
351 2 H 1 -12.260000 -4.070000 10.240000 1.0000 1.0079
352 3 H 1 -11.430000 -4.090000 11.680000 1.0000 1.0079
353 1 C 6 -13.410000 -3.110000 11.780000 4.0000 12.0107
354 2 H 1 -13.570000 -3.220000 12.850000 1.0000 1.0079
355 3 H 1 -14.350000 -3.170000 11.240000 1.0000 1.0079
356 1 C 6 -12.850000 -1.690000 11.500000 4.0000 12.0107
357 2 H 1 -13.040000 -1.500000 10.440000 1.0000 1.0079
358 3 H 1 -11.770000 -1.600000 11.600000 1.0000 1.0079
359 1 C 6 -13.560000 -0.600000 12.370000 4.0000 12.0107
360 2 H 1 -13.390000 -0.860000 13.410000 1.0000 1.0079
361 3 H 1 -14.650000 -0.630000 12.300000 1.0000 1.0079
362 1 C 6 -13.200000 0.900000 12.020000 4.0000 12.0107
363 2 H 1 -13.790000 1.600000 12.610000 1.0000 1.0079
364 3 H 1 -13.410000 0.980000 10.950000 1.0000 1.0079
365 1 C 6 -11.720000 1.190000 12.340000 4.0000 12.0107
366 2 H 1 -11.040000 0.560000 11.760000 1.0000 1.0079
367 3 H 1 -11.560000 0.990000 13.400000 1.0000 1.0079
368 1 C 6 -11.380000 2.660000 12.050000 4.0000 12.0107
369 2 H 1 -12.190000 3.290000 12.420000 1.0000 1.0079
370 3 H 1 -11.450000 2.780000 10.970000 1.0000 1.0079
371 1 C 6 -10.040000 3.100000 12.570000 4.0000 12.0107
372 2 H 1 -9.290000 2.470000 12.100000 1.0000 1.0079
373 3 H 1 -9.930000 3.010000 13.650000 1.0000 1.0079
374 1 C 6 -9.860000 4.590000 12.230000 4.0000 12.0107
375 2 H 1 -10.550000 5.200000 12.800000 1.0000 1.0079
376 3 H 1 -10.250000 4.710000 11.220000 1.0000 1.0079
377 1 C 6 -8.450000 5.130000 12.370000 4.0000 12.0107
378 2 H 1 -7.710000 4.450000 11.940000 1.0000 1.0079
379 3 H 1 -8.170000 5.090000 13.430000 1.0000 1.0079
380 1 C 6 -8.280000 6.560000 11.740000 4.0000 12.0107
381 2 H 1 -8.980000 7.220000 12.260000 1.0000 1.0079
382 3 H 1 -8.590000 6.540000 10.700000 1.0000 1.0079
383 1 C 6 -6.890000 7.200000 11.800000 4.0000 12.0107
384 2 H 1 -6.510000 7.150000 12.820000 1.0000 1.0079
385 3 H 1 -6.950000 8.240000 11.490000 1.0000 1.0079
386 1 C 6 -5.890000 6.370000 10.930000 4.0000 12.0107
387 2 H 1 -6.420000 5.980000 10.060000 1.0000 1.0079
388 3 H 1 -5.540000 5.520000 11.530000 1.0000 1.0079
389 1 C 6 -4.660000 7.160000 10.460000 4.0000 12.0107
390 2 H 1 -4.970000 8.070000 9.940000 1.0000 1.0079
391 3 H 1 -4.100000 6.610000 9.700000 1.0000 1.0079
392 1 C 6 -3.630000 7.620000 11.500000 4.0000 12.0107
393 2 H 1 -4.090000 8.290000 12.220000 1.0000 1.0079
394 3 H 1 -2.920000 8.280000 10.990000 1.0000 1.0079
395 1 C 6 -2.930000 6.400000 12.160000 4.0000 12.0107
396 2 H 1 -2.540000 5.670000 11.460000 1.0000 1.0079
397 3 H 1 -3.680000 5.880000 12.750000 1.0000 1.0079
398 1 C 6 -1.820000 6.820000 13.190000 4.0000 12.0107
399 2 H 1 -1.840000 6.130000 14.030000 1.0000 1.0079
400 3 H 1 -2.050000 7.740000 13.740000 1.0000 1.0079
401 1 C 6 -0.440000 6.860000 12.570000 4.0000 12.0107
402 2 H 1 -0.310000 7.680000 11.860000 1.0000 1.0079
403 3 H 1 -0.330000 5.950000 11.980000 1.0000 1.0079
404 1 C 6 0.750000 6.880000 13.540000 4.0000 12.0107
405 2 H 1 0.600000 6.340000 14.470000 1.0000 1.0079
406 3 H 1 0.850000 7.930000 13.830000 1.0000 1.0079
407 1 C 6 2.030000 6.340000 12.870000 4.0000 12.0107
408 2 H 1 2.210000 6.780000 11.880000 1.0000 1.0079
409 3 H 1 1.900000 5.270000 12.720000 1.0000 1.0079
410 1 C 6 3.290000 6.520000 13.780000 4.0000 12.0107
411 2 H 1 4.030000 5.780000 13.500000 1.0000 1.0079
412 3 H 1 2.980000 6.260000 14.790000 1.0000 1.0079
413 1 C 6 3.910000 7.920000 13.720000 4.0000 12.0107
414 2 H 1 3.380000 8.570000 14.410000 1.0000 1.0079
415 3 H 1 3.810000 8.350000 12.720000 1.0000 1.0079
416 1 C 6 5.430000 7.880000 14.090000 4.0000 12.0107
417 2 H 1 5.750000 8.920000 14.050000 1.0000 1.0079
418 3 H 1 5.960000 7.310000 13.330000 1.0000 1.0079
419 1 C 6 5.760000 7.340000 15.480000 4.0000 12.0107
420 2 H 1 5.230000 6.420000 15.730000 1.0000 1.0079
421 3 H 1 5.340000 8.110000 16.130000 1.0000 1.0079
422 1 C 6 7.240000 7.150000 15.830000 4.0000 12.0107
423 2 H 1 7.660000 6.330000 15.250000 1.0000 1.0079
424 3 H 1 7.140000 6.810000 16.860000 1.0000 1.0079
425 1 C 6 8.010000 8.440000 15.730000 4.0000 12.0107
426 2 H 1 7.470000 9.180000 16.320000 1.0000 1.0079
427 3 H 1 8.120000 8.780000 14.700000 1.0000 1.0079
428 1 C 6 9.450000 8.360000 16.280000 4.0000 12.0107
429 2 H 1 9.890000 7.460000 15.850000 1.0000 1.0079
430 3 H 1 9.450000 8.180000 17.350000 1.0000 1.0079
431 1 C 6 10.340000 9.560000 15.800000 4.0000 12.0107
432 2 H 1 10.000000 10.550000 16.090000 1.0000 1.0079
433 3 H 1 10.270000 9.580000 14.710000 1.0000 1.0079
434 1 C 6 11.740000 9.370000 16.250000 4.0000 12.0107
435 2 H 1 11.960000 8.310000 16.200000 1.0000 1.0079
436 3 H 1 11.760000 9.580000 17.320000 1.0000 1.0079
437 1 C 6 12.790000 10.160000 15.460000 4.0000 12.0107
438 2 H 1 12.560000 11.230000 15.410000 1.0000 1.0079
439 3 H 1 12.730000 9.810000 14.430000 1.0000 1.0079
440 1 C 6 14.160000 9.920000 16.010000 4.0000 12.0107
441 2 H 1 14.390000 8.880000 15.740000 1.0000 1.0079
442 3 H 1 14.180000 9.940000 17.100000 1.0000 1.0079
443 1 C 6 15.210000 10.820000 15.370000 4.0000 12.0107
444 2 H 1 14.950000 11.860000 15.520000 1.0000 1.0079
445 3 H 1 15.250000 10.670000 14.290000 1.0000 1.0079
446 1 C 6 16.570000 10.500000 15.960000 4.0000 12.0107
447 2 H 1 16.670000 9.410000 16.000000 1.0000 1.0079
448 3 H 1 16.530000 10.790000 17.010000 1.0000 1.0079
449 1 C 6 17.840000 11.040000 15.300000 4.0000 12.0107
450 2 H 1 17.660000 12.080000 15.020000 1.0000 1.0079
451 3 H 1 18.090000 10.480000 14.400000 1.0000 1.0079
452 1 C 6 19.080000 10.910000 16.200000 4.0000 12.0107
453 2 H 1 19.220000 9.870000 16.480000 1.0000 1.0079
454 3 H 1 18.840000 11.460000 17.110000 1.0000 1.0079
455 1 C 6 20.400000 11.440000 15.490000 4.0000 12.0107
456 2 H 1 20.470000 12.480000 15.200000 1.0000 1.0079
457 3 H 1 20.570000 10.830000 14.600000 1.0000 1.0079
458 1 C 6 21.590000 11.210000 16.450000 4.0000 12.0107
459 2 H 1 21.570000 10.140000 16.660000 1.0000 1.0079
460 3 H 1 21.540000 11.820000 17.350000 1.0000 1.0079
461 1 C 6 22.980000 11.540000 15.730000 4.0000 12.0107
462 2 H 1 23.010000 11.150000 14.710000 1.0000 1.0079
463 3 H 1 23.760000 10.990000 16.250000 1.0000 1.0079
464 1 C 6 23.310000 13.010000 15.590000 4.0000 12.0107
465 2 H 1 23.330000 13.470000 16.580000 1.0000 1.0079
466 3 H 1 22.510000 13.420000 14.970000 1.0000 1.0079
467 1 C 6 24.670000 13.220000 14.810000 4.0000 12.0107
468 2 H 1 24.520000 12.700000 13.860000 1.0000 1.0079
469 3 H 1 25.530000 12.760000 15.320000 1.0000 1.0079
470 1 C 6 25.020000 14.670000 14.550000 4.0000 12.0107
471 2 H 1 24.090000 15.170000 14.270000 1.0000 1.0079
472 3 H 1 25.770000 14.800000 13.760000 1.0000 1.0079
473 1 C 6 25.510000 15.460000 15.780000 4.0000 12.0107
474 2 H 1 26.490000 15.030000 16.010000 1.0000 1.0079
475 3 H 1 24.880000 15.300000 16.650000 1.0000 1.0079
476 1 C 6 25.520000 16.970000 15.580000 4.0000 12.0107
477 2 H 1 25.830000 17.420000 16.520000 1.0000 1.0079
478 3 H 1 24.520000 17.330000 15.340000 1.0000 1.0079
479 1 C 6 26.410000 17.540000 14.490000 4.0000 12.0107
480 2 H 1 26.120000 18.580000 14.390000 1.0000 1.0079
481 3 H 1 26.090000 17.030000 13.580000 1.0000 1.0079
482 1 C 6 27.900000 17.380000 14.740000 4.0000 12.0107
483 2 H 1 28.190000 16.350000 14.530000 1.0000 1.0079
484 3 H 1 28.080000 17.560000 15.800000 1.0000 1.0079
485 1 C 6 28.800000 18.240000 13.830000 4.0000 12.0107
486 2 H 1 28.310000 18.290000 12.860000 1.0000 1.0079
487 3 H 1 29.770000 17.760000 13.730000 1.0000 1.0079
488 1 C 6 29.030000 19.650000 14.410000 4.0000 12.0107
489 2 H 1 29.570000 19.590000 15.360000 1.0000 1.0079
490 3 H 1 28.070000 20.050000 14.740000 1.0000 1.0079
491 1 C 6 29.780000 20.590000 13.530000 4.0000 12.0107
492 2 H 1 29.810000 21.590000 13.960000 1.0000 1.0079
493 3 H 1 29.200000 20.610000 12.610000 1.0000 1.0079
494 1 C 6 31.200000 20.130000 13.120000 4.0000 12.0107
495 2 H 1 31.590000 20.850000 12.410000 1.0000 1.0079
496 3 H 1 31.050000 19.250000 12.480000 1.0000 1.0079
497 1 C 6 32.190000 19.980000 14.290000 4.0000 12.0107
498 2 H 1 31.990000 19.070000 14.860000 1.0000 1.0079
499 3 H 1 32.010000 20.760000 15.030000 1.0000 1.0079
500 1 C 6 33.630000 19.950000 13.810000 4.0000 12.0107
501 2 H 1 33.760000 20.710000 13.040000 1.0000 1.0079
502 3 H 1 33.790000 18.960000 13.380000 1.0000 1.0079
503 1 C 6 34.640000 20.150000 14.960000 4.0000 12.0107
504 2 H 1 34.430000 19.420000 15.740000 1.0000 1.0079
505 3 H 1 34.380000 21.110000 15.410000 1.0000 1.0079
506 1 C 6 36.120000 20.120000 14.510000 4.0000 12.0107
507 2 H 1 36.180000 20.890000 13.740000 1.0000 1.0079
508 3 H 1 36.270000 19.150000 14.020000 1.0000 1.0079
509 1 C 6 37.090000 20.440000 15.690000 4.0000 12.0107
510 2 H 1 36.910000 19.780000 16.540000 1.0000 1.0079
511 3 H 1 36.960000 21.450000 16.080000 1.0000 1.0079
512 1 C 6 38.550000 20.330000 15.200000 4.0000 12.0107
513 2 H 1 38.630000 21.010000 14.350000 1.0000 1.0079
514 3 H 1 38.740000 19.350000 14.770000 1.0000 1.0079
515 1 C 6 39.500000 20.830000 16.300000 4.0000 12.0107
516 2 H 1 39.270000 20.420000 17.290000 1.0000 1.0079
517 3 H 1 39.370000 21.920000 16.350000 1.0000 1.0079
518 1 C 6 40.960000 20.550000 15.980000 4.0000 12.0107
519 2 H 1 41.260000 21.050000 15.060000 1.0000 1.0079
520 3 H 1 41.100000 19.480000 15.800000 1.0000 1.0079
521 1 C 6 41.880000 21.030000 17.080000 4.0000 12.0107
522 2 H 1 41.700000 20.490000 18.010000 1.0000 1.0079
523 3 H 1 41.670000 22.080000 17.280000 1.0000 1.0079
524 1 C 6 43.330000 20.970000 16.670000 4.0000 12.0107
525 2 H 1 43.420000 21.530000 15.740000 1.0000 1.0079
526 3 H 1 43.610000 19.970000 16.350000 1.0000 1.0079
527 1 C 6 44.320000 21.490000 17.750000 4.0000 12.0107
528 2 H 1 44.280000 20.950000 18.690000 1.0000 1.0079
529 3 H 1 44.050000 22.520000 17.960000 1.0000 1.0079
530 1 C 6 45.770000 21.490000 17.260000 4.0000 12.0107
531 2 H 1 45.740000 21.930000 16.260000 1.0000 1.0079
532 3 H 1 46.040000 20.430000 17.220000 1.0000 1.0079
533 1 C 6 46.760000 22.400000 18.040000 4.0000 12.0107
534 2 H 1 46.790000 22.000000 19.060000 1.0000 1.0079
535 3 H 1 46.280000 23.370000 18.120000 1.0000 1.0079
536 1 C 6 48.140000 22.350000 17.460000 4.0000 12.0107
537 2 H 1 48.210000 22.760000 16.450000 1.0000 1.0079
538 3 H 1 48.340000 21.290000 17.290000 1.0000 1.0079
539 1 C 6 49.180000 22.960000 18.400000 4.0000 12.0107
540 2 H 1 50.170000 22.870000 17.940000 1.0000 1.0079
541 3 H 1 49.210000 22.400000 19.330000 1.0000 1.0079
542 1 C 6 48.990000 24.420000 18.820000 4.0000 12.0107
543 2 H 1 48.100000 24.470000 19.450000 1.0000 1.0079
544 3 H 1 48.810000 24.960000 17.900000 1.0000 1.0079
545 1 C 6 50.210000 25.050000 19.580000 4.0000 12.0107
546 2 H 1 49.980000 26.090000 19.810000 1.0000 1.0079
547 3 H 1 51.090000 25.010000 18.930000 1.0000 1.0079
548 1 C 6 50.610000 24.300000 20.900000 4.0000 12.0107
549 2 H 1 50.870000 23.280000 20.620000 1.0000 1.0079
550 3 H 1 49.790000 24.250000 21.610000 1.0000 1.0079
551 1 C 6 51.710000 25.070000 21.600000 4.0000 12.0107
552 2 H 1 51.360000 26.070000 21.840000 1.0000 1.0079
553 3 H 1 52.550000 25.100000 20.910000 1.0000 1.0079
554 1 C 6 52.100000 24.430000 22.930000 4.0000 12.0107
555 2 H 1 52.470000 23.420000 22.790000 1.0000 1.0079
556 3 H 1 51.180000 24.270000 23.490000 1.0000 1.0079
557 1 C 6 53.120000 25.290000 23.660000 4.0000 12.0107
558 2 H 1 52.840000 26.350000 23.640000 1.0000 1.0079
559 3 H 1 54.030000 25.280000 23.050000 1.0000 1.0079
560 1 C 6 53.380000 24.830000 25.120000 4.0000 12.0107
561 2 H 1 52.430000 24.870000 25.660000 1.0000 1.0079
562 3 H 1 54.090000 25.520000 25.580000 1.0000 1.0079
563 1 C 6 53.940000 23.400000 25.280000 4.0000 12.0107
564 2 H 1 53.290000 22.690000 24.770000 1.0000 1.0079
565 3 H 1 53.930000 23.140000 26.340000 1.0000 1.0079
566 1 C 6 55.360000 23.190000 24.670000 4.0000 12.0107
567 2 H 1 55.280000 23.530000 23.640000 1.0000 1.0079
568 3 H 1 55.540000 22.120000 24.630000 1.0000 1.0079
569 1 C 6 56.490000 23.950000 25.290000 4.0000 12.0107
570 2 H 1 56.500000 25.030000 25.100000 1.0000 1.0079
571 3 H 1 57.410000 23.690000 24.770000 1.0000 1.0079
572 1 C 6 56.730000 23.630000 26.770000 4.0000 12.0107
573 2 H 1 56.890000 22.560000 26.900000 1.0000 1.0079
574 3 H 1 55.850000 23.910000 27.340000 1.0000 1.0079
575 1 C 6 57.960000 24.360000 27.360000 4.0000 12.0107
576 2 H 1 58.900000 24.060000 26.890000 1.0000 1.0079
577 3 H 1 58.170000 24.210000 28.420000 1.0000 1.0079
578 4 H 1 57.820000 25.420000 27.150000 1.0000 1.0079
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 200
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.6380E-02 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 364500.0 364500 364500
PW_GRID| G-Rays 2025.0 2025 2025
PW_GRID| Real Space Points 364500.0 388800 356400
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.2954E-01 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 78732.0 78840 78624
PW_GRID| G-Rays 729.0 730 728
PW_GRID| Real Space Points 78732.0 81648 69984
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.1722 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13500.0 13560 13440
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 13500.0 14400 10800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.7975 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2916.0 2952 2880
PW_GRID| G-Rays 81.0 82 80
PW_GRID| Real Space Points 2916.0 3888 2592
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 22
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 22
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 89.0 89 89
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 89.0 89 89
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 23
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 23
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 73.0 73 73
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 73.0 73 73
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 8.0000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 7
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 27
OVERLAP MATRIX CONDITION NUMBER
1-Norm Condition Number (Estimate)
CN : |A|*|A^-1|: 2.295E+001 * 1.039E+004 = 2.385E+005 Log(1-CN): 5.3776
Number of electrons: 1154
Number of occupied orbitals: 577
Number of molecular orbitals: 577
Number of orbital functions: 4426
Number of independent orbital functions: 4426
Extrapolation method: initial_guess
MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 0
MO|
MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
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MO| 17 0.000000 0.000000 2.000000
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MO| 35 0.000000 0.000000 2.000000
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MO| 50 0.000000 0.000000 2.000000
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MO| 70 0.000000 0.000000 2.000000
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MO| 75 0.000000 0.000000 2.000000
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MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1156
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 133167647916
HFX_MEM_INFO| Number of sph. ERI's calculated: 85982862940
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 14638480462
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 16366
HFX_MEM_INFO| Whereof max-vals [MiB]: 3814
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.82
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 238
HFX_MEM_INFO| Size of buffers [MiB]: 91
HFX_MEM_INFO| Number of periodic image cells considered: 27
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2989
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 0
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
1 OT CG 0.15E+00 123.4 0.00047851 -1322.3140616709 -1.32E+03
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 1
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
2 OT LS 0.23E+00 10.1 -1322.3736418020
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 2
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
3 OT CG 0.23E+00 10.9 0.00007941 -1322.3824208966 -6.84E-02
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 3
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
4 OT LS 0.11E+00 10.0 -1322.3822263104
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 4
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
5 OT CG 0.11E+00 10.8 0.00001437 -1322.3833156657 -8.95E-04
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 5
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
6 OT LS 0.19E+00 10.0 -1322.3833574600
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 6
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
7 OT CG 0.19E+00 10.8 0.00000376 -1322.3833667377 -5.11E-05
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 7
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
8 OT LS 0.11E+00 10.0 -1322.3833676774
*** WARNING in qs_scf_output.F:335 :: The MO information for unoccupied ***
*** MOs is only calculated after SCF convergence is achieved when the ***
*** orbital transformation (OT) method is used ***
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 8
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
9 OT CG 0.11E+00 10.7 0.00000074 -1322.3833687572 -2.02E-06
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1153.9999999995 0.0000000005
Core density on regular grids: 1153.9999999978 -0.0000000022
Total charge density on r-space grids: -0.0000000017
Total charge density g-space grids: -0.0000000017
Overlap energy of the core charge distribution: 0.00013722010679
Self energy of the core charge distribution: -3090.76586064787898
Core Hamiltonian energy: 1000.26918753904999
Hartree energy: 1247.98366638289963
Exchange-correlation energy: -369.14978970884943
Hartree-Fock Exchange energy: -109.95785785956193
Dispersion energy: -0.76285168296254
Total energy: -1322.38336875719642
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -1322.3833687572
outer SCF loop converged in 1 iterations or 9 steps
MO| EIGENVALUES AND OCCUPATION NUMBERS
MO|
MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 C 1 4.245562 -0.245562
2 H 2 0.870958 0.129042
3 H 3 0.916068 0.083932
4 H 4 0.936012 0.063988
5 C 1 4.127209 -0.127209
6 H 2 0.920467 0.079533
7 H 3 0.940122 0.059878
8 C 1 4.276684 -0.276684
9 H 2 0.975683 0.024317
10 H 3 0.884245 0.115755
11 C 1 3.981100 0.018900
12 H 2 0.951547 0.048453
13 H 3 0.898681 0.101319
14 C 1 4.134452 -0.134452
15 H 2 0.919237 0.080763
16 H 3 0.946768 0.053232
17 C 1 4.301223 -0.301223
18 H 2 0.921724 0.078276
19 H 3 0.929532 0.070468
20 C 1 4.064684 -0.064684
21 H 2 0.943614 0.056386
22 H 3 0.934532 0.065468
23 C 1 4.057809 -0.057809
24 H 2 0.936309 0.063691
25 H 3 0.915253 0.084747
26 C 1 4.286626 -0.286626
27 H 2 0.945242 0.054758
28 H 3 0.906986 0.093014
29 C 1 4.137963 -0.137963
30 H 2 0.921274 0.078726
31 H 3 0.929998 0.070002
32 C 1 4.097483 -0.097483
33 H 2 0.885528 0.114472
34 H 3 0.930747 0.069253
35 C 1 4.147393 -0.147393
36 H 2 0.927911 0.072089
37 H 3 0.892634 0.107366
38 C 1 4.248168 -0.248168
39 H 2 0.946981 0.053019
40 H 3 0.897670 0.102330
41 C 1 4.179423 -0.179423
42 H 2 0.936900 0.063100
43 H 3 0.887376 0.112624
44 C 1 4.062843 -0.062843
45 H 2 0.897698 0.102302
46 H 3 0.920204 0.079796
47 C 1 4.233535 -0.233535
48 H 2 0.910404 0.089596
49 H 3 0.937154 0.062846
50 C 1 4.082993 -0.082993
51 H 2 0.886235 0.113765
52 H 3 0.949494 0.050506
53 C 1 4.129873 -0.129873
54 H 2 0.977190 0.022810
55 H 3 0.900493 0.099507
56 C 1 4.146736 -0.146736
57 H 2 0.938156 0.061844
58 H 3 0.931908 0.068092
59 C 1 4.270344 -0.270344
60 H 2 0.941529 0.058471
61 H 3 0.957027 0.042973
62 C 1 4.011710 -0.011710
63 H 2 0.892679 0.107321
64 H 3 0.969760 0.030240
65 C 1 4.031413 -0.031413
66 H 2 0.945985 0.054015
67 H 3 0.931243 0.068757
68 C 1 4.268224 -0.268224
69 H 2 0.938212 0.061788
70 H 3 0.950606 0.049394
71 C 1 4.065004 -0.065004
72 H 2 0.947481 0.052519
73 H 3 0.942293 0.057707
74 C 1 4.206907 -0.206907
75 H 2 0.950125 0.049875
76 H 3 0.921550 0.078450
77 C 1 4.034962 -0.034962
78 H 2 0.904936 0.095064
79 H 3 0.959936 0.040064
80 C 1 4.096391 -0.096391
81 H 2 0.956959 0.043041
82 H 3 0.915450 0.084550
83 C 1 4.304833 -0.304833
84 H 2 0.875462 0.124538
85 H 3 0.953902 0.046098
86 C 1 4.054463 -0.054463
87 H 2 0.936786 0.063214
88 H 3 0.941934 0.058066
89 C 1 4.023299 -0.023299
90 H 2 0.923870 0.076130
91 H 3 0.939572 0.060428
92 C 1 4.345160 -0.345160
93 H 2 0.971287 0.028713
94 H 3 0.878368 0.121632
95 C 1 4.026098 -0.026098
96 H 2 0.934883 0.065117
97 H 3 0.932603 0.067397
98 C 1 4.114295 -0.114295
99 H 2 0.879627 0.120373
100 H 3 0.958912 0.041088
101 C 1 4.222850 -0.222850
102 H 2 0.888492 0.111508
103 H 3 0.976278 0.023722
104 C 1 4.133098 -0.133098
105 H 2 0.893509 0.106491
106 H 3 0.966181 0.033819
107 C 1 4.069311 -0.069311
108 H 2 0.914251 0.085749
109 H 3 0.936301 0.063699
110 C 1 4.176739 -0.176739
111 H 2 0.907165 0.092835
112 H 3 0.946973 0.053027
113 C 1 4.111882 -0.111882
114 H 2 0.957248 0.042752
115 H 3 0.912656 0.087344
116 C 1 4.245716 -0.245716
117 H 2 0.929995 0.070005
118 H 3 0.937155 0.062845
119 C 1 4.105936 -0.105936
120 H 2 0.928997 0.071003
121 H 3 0.938139 0.061861
122 C 1 4.158383 -0.158383
123 H 2 0.907174 0.092826
124 H 3 0.885014 0.114986
125 C 1 4.161364 -0.161364
126 H 2 0.882968 0.117032
127 H 3 0.931498 0.068502
128 C 1 4.197112 -0.197112
129 H 2 0.902479 0.097521
130 H 3 0.924121 0.075879
131 C 1 4.134811 -0.134811
132 H 2 0.897720 0.102280
133 H 3 0.926962 0.073038
134 C 1 4.112912 -0.112912
135 H 2 0.963153 0.036847
136 H 3 0.927315 0.072685
137 C 1 4.256394 -0.256394
138 H 2 0.902959 0.097041
139 H 3 0.924013 0.075987
140 C 1 4.039296 -0.039296
141 H 2 0.911014 0.088986
142 H 3 0.960227 0.039773
143 C 1 4.078708 -0.078708
144 H 2 0.944850 0.055150
145 H 3 0.948411 0.051589
146 C 1 4.182343 -0.182343
147 H 2 0.939126 0.060874
148 H 3 0.922037 0.077963
149 C 1 4.251204 -0.251204
150 H 2 0.870762 0.129238
151 H 3 0.982971 0.017029
152 C 1 4.089942 -0.089942
153 H 2 0.906838 0.093162
154 H 3 0.952808 0.047192
155 C 1 4.052625 -0.052625
156 H 2 0.942660 0.057340
157 H 3 0.916624 0.083376
158 C 1 4.268005 -0.268005
159 H 2 0.905850 0.094150
160 H 3 0.948862 0.051138
161 C 1 4.099854 -0.099854
162 H 2 0.933295 0.066705
163 H 3 0.922184 0.077816
164 C 1 4.023304 -0.023304
165 H 2 0.960278 0.039722
166 H 3 0.922327 0.077673
167 C 1 4.256208 -0.256208
168 H 2 0.951147 0.048853
169 H 3 0.920411 0.079589
170 C 1 4.086640 -0.086640
171 H 2 0.948339 0.051661
172 H 3 0.928089 0.071911
173 C 1 4.073425 -0.073425
174 H 2 0.901031 0.098969
175 H 3 0.947559 0.052441
176 C 1 4.165512 -0.165512
177 H 2 0.930222 0.069778
178 H 3 0.952707 0.047293
179 C 1 4.223586 -0.223586
180 H 2 0.938758 0.061242
181 H 3 0.949303 0.050697
182 C 1 4.063099 -0.063099
183 H 2 0.912511 0.087489
184 H 3 0.947896 0.052104
185 C 1 4.026764 -0.026764
186 H 2 0.950685 0.049315
187 H 3 0.900469 0.099531
188 C 1 4.204078 -0.204078
189 H 2 0.929594 0.070406
190 H 3 0.960802 0.039198
191 C 1 4.218200 -0.218200
192 H 2 0.909675 0.090325
193 H 3 0.948177 0.051823
194 C 1 4.065259 -0.065259
195 H 2 0.923535 0.076465
196 H 3 0.964934 0.035066
197 C 1 4.103100 -0.103100
198 H 2 0.937348 0.062652
199 H 3 0.929909 0.070091
200 C 1 4.249743 -0.249743
201 H 2 0.943675 0.056325
202 H 3 0.884094 0.115906
203 C 1 3.973563 0.026437
204 H 2 0.940061 0.059939
205 H 3 0.910739 0.089261
206 C 1 4.285238 -0.285238
207 H 2 0.917784 0.082216
208 H 3 0.927213 0.072787
209 C 1 4.061586 -0.061586
210 H 2 0.925413 0.074587
211 H 3 0.953373 0.046627
212 C 1 4.078985 -0.078985
213 H 2 0.945584 0.054416
214 H 3 0.917275 0.082725
215 C 1 4.231745 -0.231745
216 H 2 0.951528 0.048472
217 H 3 0.942234 0.057766
218 C 1 4.101943 -0.101943
219 H 2 0.935201 0.064799
220 H 3 0.945773 0.054227
221 C 1 4.174980 -0.174980
222 H 2 0.948163 0.051837
223 H 3 0.949659 0.050341
224 C 1 4.020342 -0.020342
225 H 2 0.931353 0.068647
226 H 3 0.919617 0.080383
227 C 1 4.180900 -0.180900
228 H 2 0.921356 0.078644
229 H 3 0.893140 0.106860
230 C 1 4.241187 -0.241187
231 H 2 0.937712 0.062288
232 H 3 0.939044 0.060956
233 C 1 4.006027 -0.006027
234 H 2 0.919420 0.080580
235 H 3 0.940404 0.059596
236 C 1 4.311287 -0.311287
237 H 2 0.887540 0.112460
238 H 3 0.941625 0.058375
239 C 1 4.118286 -0.118286
240 H 2 0.912504 0.087496
241 H 3 0.916984 0.083016
242 C 1 4.176682 -0.176682
243 H 2 0.894022 0.105978
244 H 3 0.953936 0.046064
245 C 1 4.081705 -0.081705
246 H 2 0.931041 0.068959
247 H 3 0.913986 0.086014
248 C 1 4.160903 -0.160903
249 H 2 0.946810 0.053190
250 H 3 0.918428 0.081572
251 C 1 4.065441 -0.065441
252 H 2 0.941657 0.058343
253 H 3 0.933745 0.066255
254 C 1 4.217510 -0.217510
255 H 2 0.932342 0.067658
256 H 3 0.935850 0.064150
257 C 1 4.164979 -0.164979
258 H 2 0.949706 0.050294
259 H 3 0.933619 0.066381
260 C 1 4.160677 -0.160677
261 H 2 0.974952 0.025048
262 H 3 0.911895 0.088105
263 C 1 3.982111 0.017889
264 H 2 0.916726 0.083274
265 H 3 0.926267 0.073733
266 C 1 4.114529 -0.114529
267 H 2 0.937285 0.062715
268 H 3 0.922994 0.077006
269 C 1 4.145352 -0.145352
270 H 2 0.941838 0.058162
271 H 3 0.952445 0.047555
272 C 1 4.131080 -0.131080
273 H 2 0.957191 0.042809
274 H 3 0.957026 0.042974
275 C 1 4.135488 -0.135488
276 H 2 0.917282 0.082718
277 H 3 0.971426 0.028574
278 C 1 4.093160 -0.093160
279 H 2 0.916011 0.083989
280 H 3 0.987063 0.012937
281 C 1 4.173193 -0.173193
282 H 2 0.883861 0.116139
283 H 3 0.994077 0.005923
284 C 1 4.106475 -0.106475
285 H 2 0.931178 0.068822
286 H 3 0.910410 0.089590
287 C 1 4.074804 -0.074804
288 H 2 0.928490 0.071510
289 H 3 0.921353 0.078647
290 C 1 4.205785 -0.205785
291 H 2 0.941133 0.058867
292 H 3 0.932388 0.067612
293 C 1 4.086586 -0.086586
294 H 2 0.935998 0.064002
295 H 3 0.954869 0.045131
296 C 1 4.150533 -0.150533
297 H 2 0.965939 0.034061
298 H 3 0.934052 0.065948
299 C 1 4.172040 -0.172040
300 H 2 0.971803 0.028197
301 H 3 0.890749 0.109251
302 C 1 4.069622 -0.069622
303 H 2 0.915231 0.084769
304 H 3 0.946613 0.053387
305 C 1 4.109304 -0.109304
306 H 2 0.952792 0.047208
307 H 3 0.913692 0.086308
308 C 1 4.270419 -0.270419
309 H 2 0.922475 0.077525
310 H 3 0.913423 0.086577
311 C 1 4.008445 -0.008445
312 H 2 0.914677 0.085323
313 H 3 0.913979 0.086021
314 C 1 4.190425 -0.190425
315 H 2 0.917382 0.082618
316 H 3 0.920885 0.079115
317 C 1 4.175190 -0.175190
318 H 2 0.956309 0.043691
319 H 3 0.933087 0.066913
320 C 1 4.158061 -0.158061
321 H 2 0.959506 0.040494
322 H 3 0.928641 0.071359
323 C 1 4.182111 -0.182111
324 H 2 0.935446 0.064554
325 H 3 0.937656 0.062344
326 C 1 3.976025 0.023975
327 H 2 0.876571 0.123429
328 H 3 0.947659 0.052341
329 C 1 4.090936 -0.090936
330 H 2 0.927587 0.072413
331 H 3 0.949475 0.050525
332 C 1 4.223915 -0.223915
333 H 2 0.970349 0.029651
334 H 3 0.925297 0.074703
335 C 1 4.110621 -0.110621
336 H 2 0.959775 0.040225
337 H 3 0.930600 0.069400
338 C 1 4.133682 -0.133682
339 H 2 0.920842 0.079158
340 H 3 0.947422 0.052578
341 C 1 4.153118 -0.153118
342 H 2 0.970052 0.029948
343 H 3 0.926034 0.073966
344 C 1 4.110121 -0.110121
345 H 2 0.961335 0.038665
346 H 3 0.865804 0.134196
347 C 1 4.000887 -0.000887
348 H 2 0.922114 0.077886
349 H 3 0.947341 0.052659
350 C 1 4.249936 -0.249936
351 H 2 0.954609 0.045391
352 H 3 0.937806 0.062194
353 C 1 4.091264 -0.091264
354 H 2 0.946870 0.053130
355 H 3 0.931436 0.068564
356 C 1 4.205767 -0.205767
357 H 2 0.948149 0.051851
358 H 3 0.905992 0.094008
359 C 1 4.106967 -0.106967
360 H 2 0.949404 0.050596
361 H 3 0.902279 0.097721
362 C 1 4.079724 -0.079724
363 H 2 0.909373 0.090627
364 H 3 0.944142 0.055858
365 C 1 4.143493 -0.143493
366 H 2 0.920956 0.079044
367 H 3 0.952418 0.047582
368 C 1 4.177136 -0.177136
369 H 2 0.962421 0.037579
370 H 3 0.956833 0.043167
371 C 1 4.031296 -0.031296
372 H 2 0.957746 0.042254
373 H 3 0.941527 0.058473
374 C 1 4.160436 -0.160436
375 H 2 0.950405 0.049595
376 H 3 0.962861 0.037139
377 C 1 4.123103 -0.123103
378 H 2 0.925474 0.074526
379 H 3 0.956688 0.043312
380 C 1 4.139482 -0.139482
381 H 2 0.926161 0.073839
382 H 3 0.942489 0.057511
383 C 1 4.049989 -0.049989
384 H 2 0.949380 0.050620
385 H 3 0.886354 0.113646
386 C 1 4.240710 -0.240710
387 H 2 0.909798 0.090202
388 H 3 0.901187 0.098813
389 C 1 4.113154 -0.113154
390 H 2 0.905438 0.094562
391 H 3 0.944015 0.055985
392 C 1 4.212509 -0.212509
393 H 2 0.908242 0.091758
394 H 3 0.914361 0.085639
395 C 1 4.155714 -0.155714
396 H 2 0.894156 0.105844
397 H 3 0.935418 0.064582
398 C 1 4.083562 -0.083562
399 H 2 0.939448 0.060552
400 H 3 0.921026 0.078974
401 C 1 4.198479 -0.198479
402 H 2 0.904681 0.095319
403 H 3 0.966656 0.033344
404 C 1 4.144287 -0.144287
405 H 2 0.927733 0.072267
406 H 3 0.947276 0.052724
407 C 1 4.107695 -0.107695
408 H 2 0.902892 0.097108
409 H 3 0.945139 0.054861
410 C 1 4.209530 -0.209530
411 H 2 0.913713 0.086287
412 H 3 0.920518 0.079482
413 C 1 4.080047 -0.080047
414 H 2 0.931511 0.068489
415 H 3 0.916527 0.083473
416 C 1 4.237763 -0.237763
417 H 2 0.898959 0.101041
418 H 3 0.921849 0.078151
419 C 1 4.204625 -0.204625
420 H 2 0.869305 0.130695
421 H 3 0.966152 0.033848
422 C 1 4.014361 -0.014361
423 H 2 0.890821 0.109179
424 H 3 0.971740 0.028260
425 C 1 4.168358 -0.168358
426 H 2 0.946178 0.053822
427 H 3 0.917279 0.082721
428 C 1 4.173141 -0.173141
429 H 2 0.979496 0.020504
430 H 3 0.901319 0.098681
431 C 1 4.064938 -0.064938
432 H 2 0.918084 0.081916
433 H 3 0.972806 0.027194
434 C 1 4.127165 -0.127165
435 H 2 0.983636 0.016364
436 H 3 0.929312 0.070688
437 C 1 4.058728 -0.058728
438 H 2 0.935657 0.064343
439 H 3 0.957410 0.042590
440 C 1 4.205084 -0.205084
441 H 2 0.983680 0.016320
442 H 3 0.921160 0.078840
443 C 1 4.016200 -0.016200
444 H 2 0.919898 0.080102
445 H 3 0.963635 0.036365
446 C 1 4.170018 -0.170018
447 H 2 0.967471 0.032529
448 H 3 0.960594 0.039406
449 C 1 3.960609 0.039391
450 H 2 0.932218 0.067782
451 H 3 0.945761 0.054239
452 C 1 4.235013 -0.235013
453 H 2 0.944562 0.055438
454 H 3 0.935400 0.064600
455 C 1 4.138650 -0.138650
456 H 2 0.902550 0.097450
457 H 3 0.959462 0.040538
458 C 1 4.098461 -0.098461
459 H 2 0.932930 0.067070
460 H 3 0.921764 0.078236
461 C 1 4.103142 -0.103142
462 H 2 0.963039 0.036961
463 H 3 0.905306 0.094694
464 C 1 4.256608 -0.256608
465 H 2 0.908407 0.091593
466 H 3 0.952379 0.047621
467 C 1 4.056197 -0.056197
468 H 2 0.928797 0.071203
469 H 3 0.940532 0.059468
470 C 1 4.163281 -0.163281
471 H 2 0.950165 0.049835
472 H 3 0.885980 0.114020
473 C 1 4.190262 -0.190262
474 H 2 0.928504 0.071496
475 H 3 0.919775 0.080225
476 C 1 4.090397 -0.090397
477 H 2 0.927003 0.072997
478 H 3 0.932527 0.067473
479 C 1 4.204931 -0.204931
480 H 2 0.920736 0.079264
481 H 3 0.921592 0.078408
482 C 1 4.136587 -0.136587
483 H 2 0.909047 0.090953
484 H 3 0.933518 0.066482
485 C 1 4.114706 -0.114706
486 H 2 0.922124 0.077876
487 H 3 0.915049 0.084951
488 C 1 4.230632 -0.230632
489 H 2 0.941093 0.058907
490 H 3 0.911748 0.088252
491 C 1 4.038537 -0.038537
492 H 2 0.895722 0.104278
493 H 3 0.965764 0.034236
494 C 1 4.157967 -0.157967
495 H 2 0.935950 0.064050
496 H 3 0.911757 0.088243
497 C 1 4.155628 -0.155628
498 H 2 0.944284 0.055716
499 H 3 0.942435 0.057565
500 C 1 4.088702 -0.088702
501 H 2 0.945817 0.054183
502 H 3 0.951090 0.048910
503 C 1 4.149791 -0.149791
504 H 2 0.934915 0.065085
505 H 3 0.963268 0.036732
506 C 1 4.078019 -0.078019
507 H 2 0.959011 0.040989
508 H 3 0.935079 0.064921
509 C 1 4.119543 -0.119543
510 H 2 0.935546 0.064454
511 H 3 0.945433 0.054567
512 C 1 4.136937 -0.136937
513 H 2 0.975339 0.024661
514 H 3 0.890866 0.109134
515 C 1 4.098192 -0.098192
516 H 2 0.936600 0.063400
517 H 3 0.956372 0.043628
518 C 1 4.117880 -0.117880
519 H 2 0.965763 0.034237
520 H 3 0.936565 0.063435
521 C 1 4.031943 -0.031943
522 H 2 0.925095 0.074905
523 H 3 0.983592 0.016408
524 C 1 4.181445 -0.181445
525 H 2 0.979967 0.020033
526 H 3 0.939515 0.060485
527 C 1 4.009474 -0.009474
528 H 2 0.922789 0.077211
529 H 3 0.980765 0.019235
530 C 1 4.191838 -0.191838
531 H 2 0.977477 0.022523
532 H 3 0.922743 0.077257
533 C 1 4.135165 -0.135165
534 H 2 0.972613 0.027387
535 H 3 0.904987 0.095013
536 C 1 4.010257 -0.010257
537 H 2 0.938830 0.061170
538 H 3 0.955603 0.044397
539 C 1 4.165363 -0.165363
540 H 2 0.924097 0.075903
541 H 3 0.927477 0.072523
542 C 1 4.145305 -0.145305
543 H 2 0.913462 0.086538
544 H 3 0.913983 0.086017
545 C 1 4.088814 -0.088814
546 H 2 0.906407 0.093593
547 H 3 0.959901 0.040099
548 C 1 4.217949 -0.217949
549 H 2 0.908700 0.091300
550 H 3 0.953087 0.046913
551 C 1 4.098509 -0.098509
552 H 2 0.978918 0.021082
553 H 3 0.938514 0.061486
554 C 1 4.161576 -0.161576
555 H 2 0.934866 0.065134
556 H 3 0.964822 0.035178
557 C 1 4.105941 -0.105941
558 H 2 0.930999 0.069001
559 H 3 0.956363 0.043637
560 C 1 4.073724 -0.073724
561 H 2 0.923887 0.076113
562 H 3 0.912016 0.087984
563 C 1 4.240845 -0.240845
564 H 2 0.915327 0.084673
565 H 3 0.880959 0.119041
566 C 1 4.093906 -0.093906
567 H 2 0.934700 0.065300
568 H 3 0.906327 0.093673
569 C 1 4.163941 -0.163941
570 H 2 0.923317 0.076683
571 H 3 0.947693 0.052307
572 C 1 4.184873 -0.184873
573 H 2 0.921057 0.078943
574 H 3 0.929108 0.070892
575 C 1 4.238800 -0.238800
576 H 2 0.934567 0.065433
577 H 3 0.870745 0.129255
578 H 4 0.926761 0.073239
# Total charge 1154.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 C 1 4.000 5.348 -1.348
2 H 2 1.000 0.559 0.441
3 H 3 1.000 0.558 0.442
4 H 4 1.000 0.563 0.437
5 C 1 4.000 4.871 -0.871
6 H 2 1.000 0.565 0.435
7 H 3 1.000 0.567 0.433
8 C 1 4.000 4.863 -0.863
9 H 2 1.000 0.572 0.428
10 H 3 1.000 0.563 0.437
11 C 1 4.000 4.836 -0.836
12 H 2 1.000 0.566 0.434
13 H 3 1.000 0.562 0.438
14 C 1 4.000 4.874 -0.874
15 H 2 1.000 0.568 0.432
16 H 3 1.000 0.565 0.435
17 C 1 4.000 4.884 -0.884
18 H 2 1.000 0.567 0.433
19 H 3 1.000 0.565 0.435
20 C 1 4.000 4.856 -0.856
21 H 2 1.000 0.567 0.433
22 H 3 1.000 0.564 0.436
23 C 1 4.000 4.852 -0.852
24 H 2 1.000 0.567 0.433
25 H 3 1.000 0.565 0.435
26 C 1 4.000 4.876 -0.876
27 H 2 1.000 0.568 0.432
28 H 3 1.000 0.566 0.434
29 C 1 4.000 4.874 -0.874
30 H 2 1.000 0.567 0.433
31 H 3 1.000 0.568 0.432
32 C 1 4.000 4.876 -0.876
33 H 2 1.000 0.563 0.437
34 H 3 1.000 0.567 0.433
35 C 1 4.000 4.868 -0.868
36 H 2 1.000 0.566 0.434
37 H 3 1.000 0.563 0.437
38 C 1 4.000 4.845 -0.845
39 H 2 1.000 0.567 0.433
40 H 3 1.000 0.563 0.437
41 C 1 4.000 4.878 -0.878
42 H 2 1.000 0.569 0.431
43 H 3 1.000 0.564 0.436
44 C 1 4.000 4.865 -0.865
45 H 2 1.000 0.564 0.436
46 H 3 1.000 0.566 0.434
47 C 1 4.000 4.870 -0.870
48 H 2 1.000 0.566 0.434
49 H 3 1.000 0.569 0.431
50 C 1 4.000 4.866 -0.866
51 H 2 1.000 0.563 0.437
52 H 3 1.000 0.569 0.431
53 C 1 4.000 4.850 -0.850
54 H 2 1.000 0.569 0.431
55 H 3 1.000 0.567 0.433
56 C 1 4.000 4.874 -0.874
57 H 2 1.000 0.564 0.436
58 H 3 1.000 0.566 0.434
59 C 1 4.000 4.886 -0.886
60 H 2 1.000 0.566 0.434
61 H 3 1.000 0.568 0.432
62 C 1 4.000 4.865 -0.865
63 H 2 1.000 0.564 0.436
64 H 3 1.000 0.568 0.432
65 C 1 4.000 4.865 -0.865
66 H 2 1.000 0.565 0.435
67 H 3 1.000 0.568 0.432
68 C 1 4.000 4.897 -0.897
69 H 2 1.000 0.568 0.432
70 H 3 1.000 0.570 0.430
71 C 1 4.000 4.871 -0.871
72 H 2 1.000 0.566 0.434
73 H 3 1.000 0.566 0.434
74 C 1 4.000 4.831 -0.831
75 H 2 1.000 0.567 0.433
76 H 3 1.000 0.567 0.433
77 C 1 4.000 4.878 -0.878
78 H 2 1.000 0.563 0.437
79 H 3 1.000 0.568 0.432
80 C 1 4.000 4.874 -0.874
81 H 2 1.000 0.572 0.428
82 H 3 1.000 0.566 0.434
83 C 1 4.000 4.861 -0.861
84 H 2 1.000 0.563 0.437
85 H 3 1.000 0.566 0.434
86 C 1 4.000 4.861 -0.861
87 H 2 1.000 0.564 0.436
88 H 3 1.000 0.565 0.435
89 C 1 4.000 4.867 -0.867
90 H 2 1.000 0.567 0.433
91 H 3 1.000 0.566 0.434
92 C 1 4.000 4.862 -0.862
93 H 2 1.000 0.570 0.430
94 H 3 1.000 0.566 0.434
95 C 1 4.000 4.878 -0.878
96 H 2 1.000 0.568 0.432
97 H 3 1.000 0.565 0.435
98 C 1 4.000 4.853 -0.853
99 H 2 1.000 0.563 0.437
100 H 3 1.000 0.571 0.429
101 C 1 4.000 4.867 -0.867
102 H 2 1.000 0.560 0.440
103 H 3 1.000 0.570 0.430
104 C 1 4.000 4.871 -0.871
105 H 2 1.000 0.562 0.438
106 H 3 1.000 0.569 0.431
107 C 1 4.000 4.870 -0.870
108 H 2 1.000 0.568 0.432
109 H 3 1.000 0.569 0.431
110 C 1 4.000 4.870 -0.870
111 H 2 1.000 0.565 0.435
112 H 3 1.000 0.568 0.432
113 C 1 4.000 4.865 -0.865
114 H 2 1.000 0.568 0.432
115 H 3 1.000 0.564 0.436
116 C 1 4.000 4.872 -0.872
117 H 2 1.000 0.567 0.433
118 H 3 1.000 0.567 0.433
119 C 1 4.000 4.886 -0.886
120 H 2 1.000 0.566 0.434
121 H 3 1.000 0.567 0.433
122 C 1 4.000 4.844 -0.844
123 H 2 1.000 0.565 0.435
124 H 3 1.000 0.565 0.435
125 C 1 4.000 4.850 -0.850
126 H 2 1.000 0.567 0.433
127 H 3 1.000 0.566 0.434
128 C 1 4.000 4.870 -0.870
129 H 2 1.000 0.565 0.435
130 H 3 1.000 0.566 0.434
131 C 1 4.000 4.858 -0.858
132 H 2 1.000 0.564 0.436
133 H 3 1.000 0.566 0.434
134 C 1 4.000 4.872 -0.872
135 H 2 1.000 0.570 0.430
136 H 3 1.000 0.568 0.432
137 C 1 4.000 4.852 -0.852
138 H 2 1.000 0.565 0.435
139 H 3 1.000 0.568 0.432
140 C 1 4.000 4.847 -0.847
141 H 2 1.000 0.564 0.436
142 H 3 1.000 0.568 0.432
143 C 1 4.000 4.883 -0.883
144 H 2 1.000 0.569 0.431
145 H 3 1.000 0.568 0.432
146 C 1 4.000 4.881 -0.881
147 H 2 1.000 0.564 0.436
148 H 3 1.000 0.566 0.434
149 C 1 4.000 4.868 -0.868
150 H 2 1.000 0.561 0.439
151 H 3 1.000 0.569 0.431
152 C 1 4.000 4.876 -0.876
153 H 2 1.000 0.564 0.436
154 H 3 1.000 0.567 0.433
155 C 1 4.000 4.882 -0.882
156 H 2 1.000 0.567 0.433
157 H 3 1.000 0.568 0.432
158 C 1 4.000 4.887 -0.887
159 H 2 1.000 0.565 0.435
160 H 3 1.000 0.571 0.429
161 C 1 4.000 4.866 -0.866
162 H 2 1.000 0.565 0.435
163 H 3 1.000 0.568 0.432
164 C 1 4.000 4.861 -0.861
165 H 2 1.000 0.567 0.433
166 H 3 1.000 0.564 0.436
167 C 1 4.000 4.865 -0.865
168 H 2 1.000 0.570 0.430
169 H 3 1.000 0.567 0.433
170 C 1 4.000 4.870 -0.870
171 H 2 1.000 0.570 0.430
172 H 3 1.000 0.565 0.435
173 C 1 4.000 4.868 -0.868
174 H 2 1.000 0.561 0.439
175 H 3 1.000 0.569 0.431
176 C 1 4.000 4.859 -0.859
177 H 2 1.000 0.565 0.435
178 H 3 1.000 0.566 0.434
179 C 1 4.000 4.868 -0.868
180 H 2 1.000 0.570 0.430
181 H 3 1.000 0.567 0.433
182 C 1 4.000 4.857 -0.857
183 H 2 1.000 0.569 0.431
184 H 3 1.000 0.567 0.433
185 C 1 4.000 4.868 -0.868
186 H 2 1.000 0.566 0.434
187 H 3 1.000 0.564 0.436
188 C 1 4.000 4.879 -0.879
189 H 2 1.000 0.566 0.434
190 H 3 1.000 0.569 0.431
191 C 1 4.000 4.837 -0.837
192 H 2 1.000 0.563 0.437
193 H 3 1.000 0.566 0.434
194 C 1 4.000 4.860 -0.860
195 H 2 1.000 0.565 0.435
196 H 3 1.000 0.567 0.433
197 C 1 4.000 4.878 -0.878
198 H 2 1.000 0.566 0.434
199 H 3 1.000 0.573 0.427
200 C 1 4.000 4.857 -0.857
201 H 2 1.000 0.568 0.432
202 H 3 1.000 0.567 0.433
203 C 1 4.000 4.876 -0.876
204 H 2 1.000 0.567 0.433
205 H 3 1.000 0.565 0.435
206 C 1 4.000 4.861 -0.861
207 H 2 1.000 0.570 0.430
208 H 3 1.000 0.566 0.434
209 C 1 4.000 4.864 -0.864
210 H 2 1.000 0.570 0.430
211 H 3 1.000 0.568 0.432
212 C 1 4.000 4.855 -0.855
213 H 2 1.000 0.569 0.431
214 H 3 1.000 0.569 0.431
215 C 1 4.000 4.868 -0.868
216 H 2 1.000 0.567 0.433
217 H 3 1.000 0.568 0.432
218 C 1 4.000 4.864 -0.864
219 H 2 1.000 0.564 0.436
220 H 3 1.000 0.566 0.434
221 C 1 4.000 4.883 -0.883
222 H 2 1.000 0.569 0.431
223 H 3 1.000 0.567 0.433
224 C 1 4.000 4.859 -0.859
225 H 2 1.000 0.566 0.434
226 H 3 1.000 0.568 0.432
227 C 1 4.000 4.851 -0.851
228 H 2 1.000 0.564 0.436
229 H 3 1.000 0.566 0.434
230 C 1 4.000 4.878 -0.878
231 H 2 1.000 0.569 0.431
232 H 3 1.000 0.570 0.430
233 C 1 4.000 4.867 -0.867
234 H 2 1.000 0.563 0.437
235 H 3 1.000 0.568 0.432
236 C 1 4.000 4.867 -0.867
237 H 2 1.000 0.563 0.437
238 H 3 1.000 0.570 0.430
239 C 1 4.000 4.869 -0.869
240 H 2 1.000 0.567 0.433
241 H 3 1.000 0.568 0.432
242 C 1 4.000 4.888 -0.888
243 H 2 1.000 0.567 0.433
244 H 3 1.000 0.570 0.430
245 C 1 4.000 4.855 -0.855
246 H 2 1.000 0.567 0.433
247 H 3 1.000 0.566 0.434
248 C 1 4.000 4.852 -0.852
249 H 2 1.000 0.568 0.432
250 H 3 1.000 0.566 0.434
251 C 1 4.000 4.863 -0.863
252 H 2 1.000 0.567 0.433
253 H 3 1.000 0.567 0.433
254 C 1 4.000 4.883 -0.883
255 H 2 1.000 0.564 0.436
256 H 3 1.000 0.564 0.436
257 C 1 4.000 4.864 -0.864
258 H 2 1.000 0.568 0.432
259 H 3 1.000 0.563 0.437
260 C 1 4.000 4.876 -0.876
261 H 2 1.000 0.575 0.425
262 H 3 1.000 0.566 0.434
263 C 1 4.000 4.873 -0.873
264 H 2 1.000 0.565 0.435
265 H 3 1.000 0.569 0.431
266 C 1 4.000 4.852 -0.852
267 H 2 1.000 0.570 0.430
268 H 3 1.000 0.566 0.434
269 C 1 4.000 4.860 -0.860
270 H 2 1.000 0.568 0.432
271 H 3 1.000 0.568 0.432
272 C 1 4.000 4.878 -0.878
273 H 2 1.000 0.566 0.434
274 H 3 1.000 0.566 0.434
275 C 1 4.000 4.871 -0.871
276 H 2 1.000 0.565 0.435
277 H 3 1.000 0.567 0.433
278 C 1 4.000 4.864 -0.864
279 H 2 1.000 0.563 0.437
280 H 3 1.000 0.570 0.430
281 C 1 4.000 4.856 -0.856
282 H 2 1.000 0.560 0.440
283 H 3 1.000 0.571 0.429
284 C 1 4.000 4.881 -0.881
285 H 2 1.000 0.564 0.436
286 H 3 1.000 0.566 0.434
287 C 1 4.000 4.868 -0.868
288 H 2 1.000 0.569 0.431
289 H 3 1.000 0.564 0.436
290 C 1 4.000 4.877 -0.877
291 H 2 1.000 0.566 0.434
292 H 3 1.000 0.564 0.436
293 C 1 4.000 4.870 -0.870
294 H 2 1.000 0.566 0.434
295 H 3 1.000 0.567 0.433
296 C 1 4.000 4.859 -0.859
297 H 2 1.000 0.568 0.432
298 H 3 1.000 0.566 0.434
299 C 1 4.000 4.850 -0.850
300 H 2 1.000 0.568 0.432
301 H 3 1.000 0.563 0.437
302 C 1 4.000 4.838 -0.838
303 H 2 1.000 0.566 0.434
304 H 3 1.000 0.569 0.431
305 C 1 4.000 4.869 -0.869
306 H 2 1.000 0.569 0.431
307 H 3 1.000 0.566 0.434
308 C 1 4.000 4.882 -0.882
309 H 2 1.000 0.567 0.433
310 H 3 1.000 0.567 0.433
311 C 1 4.000 4.864 -0.864
312 H 2 1.000 0.568 0.432
313 H 3 1.000 0.564 0.436
314 C 1 4.000 4.869 -0.869
315 H 2 1.000 0.566 0.434
316 H 3 1.000 0.567 0.433
317 C 1 4.000 4.871 -0.871
318 H 2 1.000 0.567 0.433
319 H 3 1.000 0.566 0.434
320 C 1 4.000 4.874 -0.874
321 H 2 1.000 0.567 0.433
322 H 3 1.000 0.567 0.433
323 C 1 4.000 4.865 -0.865
324 H 2 1.000 0.568 0.432
325 H 3 1.000 0.569 0.431
326 C 1 4.000 4.858 -0.858
327 H 2 1.000 0.562 0.438
328 H 3 1.000 0.567 0.433
329 C 1 4.000 4.868 -0.868
330 H 2 1.000 0.567 0.433
331 H 3 1.000 0.569 0.431
332 C 1 4.000 4.876 -0.876
333 H 2 1.000 0.570 0.430
334 H 3 1.000 0.567 0.433
335 C 1 4.000 4.857 -0.857
336 H 2 1.000 0.566 0.434
337 H 3 1.000 0.565 0.435
338 C 1 4.000 4.856 -0.856
339 H 2 1.000 0.565 0.435
340 H 3 1.000 0.565 0.435
341 C 1 4.000 4.873 -0.873
342 H 2 1.000 0.569 0.431
343 H 3 1.000 0.566 0.434
344 C 1 4.000 4.869 -0.869
345 H 2 1.000 0.568 0.432
346 H 3 1.000 0.563 0.437
347 C 1 4.000 4.850 -0.850
348 H 2 1.000 0.567 0.433
349 H 3 1.000 0.567 0.433
350 C 1 4.000 4.870 -0.870
351 H 2 1.000 0.569 0.431
352 H 3 1.000 0.568 0.432
353 C 1 4.000 4.864 -0.864
354 H 2 1.000 0.566 0.434
355 H 3 1.000 0.564 0.436
356 C 1 4.000 4.879 -0.879
357 H 2 1.000 0.569 0.431
358 H 3 1.000 0.564 0.436
359 C 1 4.000 4.876 -0.876
360 H 2 1.000 0.566 0.434
361 H 3 1.000 0.567 0.433
362 C 1 4.000 4.844 -0.844
363 H 2 1.000 0.563 0.437
364 H 3 1.000 0.564 0.436
365 C 1 4.000 4.864 -0.864
366 H 2 1.000 0.566 0.434
367 H 3 1.000 0.567 0.433
368 C 1 4.000 4.867 -0.867
369 H 2 1.000 0.568 0.432
370 H 3 1.000 0.568 0.432
371 C 1 4.000 4.869 -0.869
372 H 2 1.000 0.564 0.436
373 H 3 1.000 0.566 0.434
374 C 1 4.000 4.863 -0.863
375 H 2 1.000 0.567 0.433
376 H 3 1.000 0.569 0.431
377 C 1 4.000 4.871 -0.871
378 H 2 1.000 0.567 0.433
379 H 3 1.000 0.566 0.434
380 C 1 4.000 4.863 -0.863
381 H 2 1.000 0.568 0.432
382 H 3 1.000 0.566 0.434
383 C 1 4.000 4.863 -0.863
384 H 2 1.000 0.566 0.434
385 H 3 1.000 0.561 0.439
386 C 1 4.000 4.846 -0.846
387 H 2 1.000 0.565 0.435
388 H 3 1.000 0.566 0.434
389 C 1 4.000 4.867 -0.867
390 H 2 1.000 0.570 0.430
391 H 3 1.000 0.568 0.432
392 C 1 4.000 4.871 -0.871
393 H 2 1.000 0.565 0.435
394 H 3 1.000 0.566 0.434
395 C 1 4.000 4.855 -0.855
396 H 2 1.000 0.561 0.439
397 H 3 1.000 0.569 0.431
398 C 1 4.000 4.870 -0.870
399 H 2 1.000 0.569 0.431
400 H 3 1.000 0.565 0.435
401 C 1 4.000 4.855 -0.855
402 H 2 1.000 0.565 0.435
403 H 3 1.000 0.571 0.429
404 C 1 4.000 4.870 -0.870
405 H 2 1.000 0.564 0.436
406 H 3 1.000 0.568 0.432
407 C 1 4.000 4.876 -0.876
408 H 2 1.000 0.564 0.436
409 H 3 1.000 0.568 0.432
410 C 1 4.000 4.875 -0.875
411 H 2 1.000 0.567 0.433
412 H 3 1.000 0.566 0.434
413 C 1 4.000 4.870 -0.870
414 H 2 1.000 0.566 0.434
415 H 3 1.000 0.564 0.436
416 C 1 4.000 4.876 -0.876
417 H 2 1.000 0.567 0.433
418 H 3 1.000 0.567 0.433
419 C 1 4.000 4.872 -0.872
420 H 2 1.000 0.567 0.433
421 H 3 1.000 0.570 0.430
422 C 1 4.000 4.862 -0.862
423 H 2 1.000 0.563 0.437
424 H 3 1.000 0.567 0.433
425 C 1 4.000 4.849 -0.849
426 H 2 1.000 0.568 0.432
427 H 3 1.000 0.564 0.436
428 C 1 4.000 4.881 -0.881
429 H 2 1.000 0.569 0.431
430 H 3 1.000 0.564 0.436
431 C 1 4.000 4.872 -0.872
432 H 2 1.000 0.565 0.435
433 H 3 1.000 0.568 0.432
434 C 1 4.000 4.843 -0.843
435 H 2 1.000 0.570 0.430
436 H 3 1.000 0.567 0.433
437 C 1 4.000 4.874 -0.874
438 H 2 1.000 0.566 0.434
439 H 3 1.000 0.568 0.432
440 C 1 4.000 4.862 -0.862
441 H 2 1.000 0.570 0.430
442 H 3 1.000 0.565 0.435
443 C 1 4.000 4.873 -0.873
444 H 2 1.000 0.565 0.435
445 H 3 1.000 0.566 0.434
446 C 1 4.000 4.867 -0.867
447 H 2 1.000 0.570 0.430
448 H 3 1.000 0.569 0.431
449 C 1 4.000 4.867 -0.867
450 H 2 1.000 0.565 0.435
451 H 3 1.000 0.567 0.433
452 C 1 4.000 4.851 -0.851
453 H 2 1.000 0.564 0.436
454 H 3 1.000 0.566 0.434
455 C 1 4.000 4.876 -0.876
456 H 2 1.000 0.562 0.438
457 H 3 1.000 0.565 0.435
458 C 1 4.000 4.885 -0.885
459 H 2 1.000 0.566 0.434
460 H 3 1.000 0.562 0.438
461 C 1 4.000 4.882 -0.882
462 H 2 1.000 0.569 0.431
463 H 3 1.000 0.567 0.433
464 C 1 4.000 4.882 -0.882
465 H 2 1.000 0.564 0.436
466 H 3 1.000 0.567 0.433
467 C 1 4.000 4.853 -0.853
468 H 2 1.000 0.566 0.434
469 H 3 1.000 0.564 0.436
470 C 1 4.000 4.861 -0.861
471 H 2 1.000 0.568 0.432
472 H 3 1.000 0.564 0.436
473 C 1 4.000 4.883 -0.883
474 H 2 1.000 0.567 0.433
475 H 3 1.000 0.567 0.433
476 C 1 4.000 4.887 -0.887
477 H 2 1.000 0.568 0.432
478 H 3 1.000 0.567 0.433
479 C 1 4.000 4.867 -0.867
480 H 2 1.000 0.567 0.433
481 H 3 1.000 0.568 0.432
482 C 1 4.000 4.855 -0.855
483 H 2 1.000 0.568 0.432
484 H 3 1.000 0.565 0.435
485 C 1 4.000 4.873 -0.873
486 H 2 1.000 0.565 0.435
487 H 3 1.000 0.566 0.434
488 C 1 4.000 4.854 -0.854
489 H 2 1.000 0.570 0.430
490 H 3 1.000 0.566 0.434
491 C 1 4.000 4.879 -0.879
492 H 2 1.000 0.565 0.435
493 H 3 1.000 0.570 0.430
494 C 1 4.000 4.867 -0.867
495 H 2 1.000 0.568 0.432
496 H 3 1.000 0.565 0.435
497 C 1 4.000 4.860 -0.860
498 H 2 1.000 0.568 0.432
499 H 3 1.000 0.565 0.435
500 C 1 4.000 4.856 -0.856
501 H 2 1.000 0.565 0.435
502 H 3 1.000 0.567 0.433
503 C 1 4.000 4.880 -0.880
504 H 2 1.000 0.566 0.434
505 H 3 1.000 0.568 0.432
506 C 1 4.000 4.864 -0.864
507 H 2 1.000 0.565 0.435
508 H 3 1.000 0.563 0.437
509 C 1 4.000 4.866 -0.866
510 H 2 1.000 0.565 0.435
511 H 3 1.000 0.564 0.436
512 C 1 4.000 4.864 -0.864
513 H 2 1.000 0.569 0.431
514 H 3 1.000 0.563 0.437
515 C 1 4.000 4.868 -0.868
516 H 2 1.000 0.564 0.436
517 H 3 1.000 0.568 0.432
518 C 1 4.000 4.854 -0.854
519 H 2 1.000 0.567 0.433
520 H 3 1.000 0.567 0.433
521 C 1 4.000 4.863 -0.863
522 H 2 1.000 0.565 0.435
523 H 3 1.000 0.569 0.431
524 C 1 4.000 4.874 -0.874
525 H 2 1.000 0.569 0.431
526 H 3 1.000 0.568 0.432
527 C 1 4.000 4.874 -0.874
528 H 2 1.000 0.564 0.436
529 H 3 1.000 0.568 0.432
530 C 1 4.000 4.871 -0.871
531 H 2 1.000 0.570 0.430
532 H 3 1.000 0.565 0.435
533 C 1 4.000 4.868 -0.868
534 H 2 1.000 0.569 0.431
535 H 3 1.000 0.563 0.437
536 C 1 4.000 4.860 -0.860
537 H 2 1.000 0.565 0.435
538 H 3 1.000 0.568 0.432
539 C 1 4.000 4.868 -0.868
540 H 2 1.000 0.567 0.433
541 H 3 1.000 0.569 0.431
542 C 1 4.000 4.865 -0.865
543 H 2 1.000 0.566 0.434
544 H 3 1.000 0.566 0.434
545 C 1 4.000 4.861 -0.861
546 H 2 1.000 0.563 0.437
547 H 3 1.000 0.565 0.435
548 C 1 4.000 4.869 -0.869
549 H 2 1.000 0.564 0.436
550 H 3 1.000 0.567 0.433
551 C 1 4.000 4.864 -0.864
552 H 2 1.000 0.566 0.434
553 H 3 1.000 0.567 0.433
554 C 1 4.000 4.884 -0.884
555 H 2 1.000 0.567 0.433
556 H 3 1.000 0.568 0.432
557 C 1 4.000 4.871 -0.871
558 H 2 1.000 0.565 0.435
559 H 3 1.000 0.568 0.432
560 C 1 4.000 4.870 -0.870
561 H 2 1.000 0.564 0.436
562 H 3 1.000 0.566 0.434
563 C 1 4.000 4.873 -0.873
564 H 2 1.000 0.567 0.433
565 H 3 1.000 0.565 0.435
566 C 1 4.000 4.854 -0.854
567 H 2 1.000 0.568 0.432
568 H 3 1.000 0.564 0.436
569 C 1 4.000 4.870 -0.870
570 H 2 1.000 0.564 0.436
571 H 3 1.000 0.569 0.431
572 C 1 4.000 4.860 -0.860
573 H 2 1.000 0.565 0.435
574 H 3 1.000 0.567 0.433
575 C 1 4.000 5.343 -1.343
576 H 2 1.000 0.562 0.438
577 H 3 1.000 0.556 0.444
578 H 4 1.000 0.562 0.438
Total Charge 0.022
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.90788573 -0.90589122 -0.90448639 -0.90340414
-0.90282407 -0.90253155 -0.90162201 -0.90080278
-0.90036234 -0.90021008 -0.89938189 -0.89833676
-0.89824321 -0.89707755 -0.89584895 -0.89519035
-0.89477246 -0.89389023 -0.89319897 -0.89171123
-0.89084651 -0.89030510 -0.88977294 -0.88865852
-0.88823005 -0.88544405 -0.88396883 -0.88121727
-0.88072941 -0.87997439 -0.87882792 -0.87788755
-0.87655923 -0.87528632 -0.87334560 -0.87187743
-0.86927645 -0.86755044 -0.86579041 -0.86421827
-0.86211857 -0.86114332 -0.85908461 -0.85713668
-0.85359208 -0.85323996 -0.85093022 -0.84932899
-0.84753518 -0.84496576 -0.84311383 -0.84012928
-0.83816345 -0.83628262 -0.83321092 -0.83157693
-0.82859271 -0.82673620 -0.82343348 -0.82139946
-0.81980601 -0.81685328 -0.81398829 -0.81221887
-0.80797398 -0.80616466 -0.80362901 -0.80045785
-0.79911704 -0.79635117 -0.79203975 -0.79015691
-0.78648293 -0.78432120 -0.78228251 -0.77996295
-0.77510540 -0.77315099 -0.77030091 -0.76594763
-0.76413681 -0.76144124 -0.75773973 -0.75585533
-0.75106400 -0.74926044 -0.74703911 -0.74350972
-0.74080897 -0.73625549 -0.73395855 -0.73038505
-0.72957558 -0.72503879 -0.72251649 -0.71821304
-0.71530713 -0.71437918 -0.70783920 -0.70533668
-0.70507000 -0.70203073 -0.69870485 -0.69413755
-0.69311700 -0.69008512 -0.68871273 -0.68441272
-0.68049726 -0.67946608 -0.67564121 -0.67400294
-0.67123830 -0.67026370 -0.66686550 -0.66114789
-0.65848741 -0.65757131 -0.65612032 -0.65324390
-0.65168783 -0.64764005 -0.64665521 -0.64575932
-0.64193021 -0.63962015 -0.63715694 -0.63512398
-0.63465395 -0.63121013 -0.63020454 -0.62813781
-0.62572922 -0.62476819 -0.62119686 -0.62041172
-0.61948576 -0.61836804 -0.61643373 -0.61532995
-0.61439895 -0.61409902 -0.61320160 -0.61293954
-0.61249575 -0.61085456 -0.61052898 -0.61013042
-0.60991336 -0.60887217 -0.60868873 -0.60765955
-0.60737029 -0.60671974 -0.60624992 -0.60588408
-0.60520982 -0.60448244 -0.60359421 -0.60300033
-0.60195224 -0.60104905 -0.60091124 -0.59983447
-0.59893227 -0.59699365 -0.59639632 -0.59582578
-0.59532117 -0.59337104 -0.59275537 -0.59132125
-0.59079574 -0.59032814 -0.58935862 -0.58887774
-0.58710724 -0.58596182 -0.58268489 -0.58248070
-0.58079682 -0.58037500 -0.57858738 -0.57748191
-0.57702583 -0.57684828 -0.57510594 -0.57250740
-0.57058022 -0.56645584 -0.56484093 -0.55586491
-0.49549103 -0.49491454 -0.49310869 -0.49199548
-0.49044700 -0.48935610 -0.48812932 -0.48745950
-0.48689501 -0.48625128 -0.48533162 -0.48495759
-0.48260257 -0.48227468 -0.48106588 -0.48029336
-0.47931026 -0.47848470 -0.47800065 -0.47719951
-0.47598657 -0.47548581 -0.47453434 -0.47412655
-0.47360058 -0.47305506 -0.47233660 -0.47121266
-0.47071536 -0.47026216 -0.46889925 -0.46721690
-0.46694651 -0.46595385 -0.46543216 -0.46407683
-0.46373464 -0.46256652 -0.46189070 -0.46119941
-0.46073804 -0.46037242 -0.45972090 -0.45880828
-0.45738085 -0.45692471 -0.45368713 -0.45342287
-0.45275137 -0.45204526 -0.45129153 -0.45010723
-0.44985491 -0.44880249 -0.44628823 -0.44568125
-0.44390966 -0.44253823 -0.44115815 -0.44069434
-0.43936106 -0.43906817 -0.43818445 -0.43619569
-0.43586116 -0.43506849 -0.43444747 -0.43363504
-0.43295225 -0.43192254 -0.43132044 -0.43085131
-0.43000409 -0.42915688 -0.42837593 -0.42727738
-0.42681283 -0.42550577 -0.42428890 -0.42371754
-0.42316805 -0.42304706 -0.42254519 -0.42180634
-0.42114772 -0.42027481 -0.41959667 -0.41896328
-0.41782358 -0.41756879 -0.41629162 -0.41556373
-0.41529716 -0.41447494 -0.41345086 -0.41314764
-0.41287135 -0.41244905 -0.41187923 -0.41081605
-0.41057676 -0.40911287 -0.40824776 -0.40763821
-0.40689234 -0.40590354 -0.40547316 -0.40451830
-0.40278971 -0.40254483 -0.40200175 -0.40159972
-0.40024085 -0.40002268 -0.39950224 -0.39844413
-0.39768854 -0.39724472 -0.39606893 -0.39562533
-0.39523275 -0.39411393 -0.39379106 -0.39297197
-0.39236111 -0.39230200 -0.39163477 -0.39087628
-0.38952462 -0.38861710 -0.38792123 -0.38711035
-0.38615308 -0.38554822 -0.38537808 -0.38427689
-0.38408380 -0.38218123 -0.38163726 -0.38026839
-0.37933519 -0.37853263 -0.37823375 -0.37747945
-0.37642929 -0.37594722 -0.37453161 -0.37354356
-0.37312995 -0.37237649 -0.37165287 -0.37061037
-0.36977460 -0.36892385 -0.36870964 -0.36812318
-0.36712840 -0.36660813 -0.36597659 -0.36497657
-0.36377003 -0.36337068 -0.36315002 -0.36168671
-0.36082349 -0.36011426 -0.35974313 -0.35921931
-0.35844672 -0.35816757 -0.35743678 -0.35713440
-0.35527569 -0.35484073 -0.35375938 -0.35282748
-0.35232767 -0.35192481 -0.35105352 -0.35037691
-0.35015313 -0.34972028 -0.34846825 -0.34832933
-0.34727142 -0.34617469 -0.34584367 -0.34477332
-0.34396572 -0.34283420 -0.34226955 -0.34193973
-0.34144476 -0.34021389 -0.33969940 -0.33921843
-0.33847630 -0.33800572 -0.33786501 -0.33719478
-0.33659820 -0.33612590 -0.33524162 -0.33449911
-0.33386685 -0.33332297 -0.33271333 -0.33143468
-0.33105852 -0.33033766 -0.32991763 -0.32926610
-0.32859376 -0.32789565 -0.32673149 -0.32603352
-0.32562079 -0.32542007 -0.32483357 -0.32421176
-0.32355778 -0.32320297 -0.32209705 -0.32165259
-0.32138394 -0.32084801 -0.32050325 -0.32027601
-0.31890459 -0.31830967 -0.31788999 -0.31740353
-0.31683876 -0.31619524 -0.31511799 -0.31495921
-0.31442328 -0.31384015 -0.31349490 -0.31287437
-0.31248337 -0.31200543 -0.31159768 -0.31110748
-0.31087165 -0.31012909 -0.30975876 -0.30955835
-0.30931278 -0.30914590 -0.30841879 -0.30799000
-0.30738842 -0.30701727 -0.30660413 -0.30609646
-0.30544294 -0.30509428 -0.30468472 -0.30432371
-0.30391683 -0.30322209 -0.30277157 -0.30254957
-0.30215517 -0.30203415 -0.30150112 -0.30086023
-0.30041483 -0.30027714 -0.29966250 -0.29932562
-0.29911131 -0.29849942 -0.29788069 -0.29740131
-0.29712992 -0.29662258 -0.29651572 -0.29603865
-0.29561805 -0.29533374 -0.29516033 -0.29481226
-0.29403335 -0.29395358 -0.29356063 -0.29333574
-0.29314430 -0.29255508 -0.29168086 -0.29155985
-0.29125370 -0.29088579 -0.29081477 -0.29009701
-0.28989124 -0.28944016 -0.28923491 -0.28857501
-0.28853486 -0.28806050 -0.28778022 -0.28730603
-0.28688073 -0.28671668 -0.28636799 -0.28575526
-0.28532872 -0.28504777 -0.28426777 -0.28417357
-0.28386414 -0.28320671 -0.28262923 -0.28253006
-0.28198757 -0.28164048 -0.28133161 -0.28097872
-0.28076790 -0.28031202 -0.28014464 -0.27894484
-0.27884169 -0.27851341 -0.27815676 -0.27802732
-0.27740738 -0.27671977 -0.27640565 -0.27569146
-0.27532913 -0.27492147 -0.27419390 -0.27400186
-0.27353355 -0.27299639 -0.27286133 -0.27225369
-0.27168939 -0.27144813 -0.27049168 -0.27023071
-0.26958991 -0.26950089 -0.26914172 -0.26878533
-0.26827402 -0.26765061 -0.26686940 -0.26655476
-0.26619104 -0.26559967 -0.26536525 -0.26449542
-0.26406445 -0.26344152 -0.26311050 -0.26241248
-0.26215529 -0.26118860 -0.26068375 -0.25965931
-0.25920061 -0.25783857 -0.25641849 -0.25615115
-0.25578535 -0.25551122 -0.25476061 -0.25452456
-0.25331931 -0.25264937 -0.25193828 -0.25076615
-0.25036349 -0.25011266 -0.24923456 -0.24855820
-0.24640841 -0.24154336 -0.23787275 -0.23769990
-0.23629481
Fermi Energy [eV] : -6.429909
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
OT| Eigensolver reached convergence in 887 iterations
0.25231706
HOMO - LUMO gap [eV] : 13.295805
ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -1322.383368757196422
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 5 x 1 x 1 3860 0.0% 100.0% 0.0%
flops 13 x 1 x 1 4992 0.0% 100.0% 0.0%
flops 1 x 1 x 128 5888 0.0% 100.0% 0.0%
flops 1 x 1 x 129 5934 0.0% 100.0% 0.0%
flops 1 x 1 x 160 14720 0.0% 100.0% 0.0%
flops 1 x 1 x 1104 101568 0.0% 100.0% 0.0%
flops 1 x 1 x 1109 102028 0.0% 100.0% 0.0%
flops 2 x 1 x 128 227328 0.0% 100.0% 0.0%
flops 2 x 1 x 130 230880 0.0% 100.0% 0.0%
flops 64 x 1 x 129 379776 0.0% 100.0% 0.0%
flops 79 x 1 x 129 468786 0.0% 100.0% 0.0%
flops 92 x 1 x 129 545928 0.0% 100.0% 0.0%
flops 2 x 1 x 160 568320 0.0% 100.0% 0.0%
flops 87 x 1 x 129 1032516 0.0% 100.0% 0.0%
flops 1 x 128 x 128 1769472 0.0% 100.0% 0.0%
flops 1 x 128 x 129 1783296 0.0% 100.0% 0.0%
flops 1 x 129 x 128 1783296 0.0% 100.0% 0.0%
flops 1 x 129 x 129 1797228 0.0% 100.0% 0.0%
flops 32 x 1 x 129 3038208 0.0% 100.0% 0.0%
flops 2 x 1 x 1104 3921408 0.0% 100.0% 0.0%
flops 2 x 1 x 1109 3939168 0.0% 100.0% 0.0%
flops 138 x 1 x 129 4094460 0.0% 100.0% 0.0%
flops 1 x 128 x 160 4423680 0.0% 100.0% 0.0%
flops 1 x 160 x 128 4423680 0.0% 100.0% 0.0%
flops 1 x 129 x 160 4458240 0.0% 100.0% 0.0%
flops 1 x 160 x 129 4458240 0.0% 100.0% 0.0%
flops 64 x 1 x 130 7388160 0.0% 100.0% 0.0%
flops 64 x 1 x 128 7651328 0.0% 100.0% 0.0%
flops 79 x 1 x 130 9119760 0.0% 100.0% 0.0%
flops 79 x 1 x 128 9444608 0.0% 100.0% 0.0%
flops 92 x 1 x 130 10620480 0.0% 100.0% 0.0%
flops 92 x 1 x 128 10998784 0.0% 100.0% 0.0%
flops 143 x 1 x 129 11031306 0.0% 100.0% 0.0%
flops 1 x 160 x 160 11059200 0.0% 100.0% 0.0%
flops 64 x 1 x 160 19128320 0.0% 100.0% 0.0%
flops 87 x 1 x 130 20086560 0.0% 100.0% 0.0%
flops 87 x 1 x 128 20802048 0.0% 100.0% 0.0%
flops 79 x 1 x 160 23611520 0.0% 100.0% 0.0%
flops 2 x 128 x 1104 26001408 0.0% 100.0% 0.0%
flops 2 x 128 x 1109 26119168 0.0% 100.0% 0.0%
flops 2 x 130 x 1104 26407680 0.0% 100.0% 0.0%
flops 2 x 130 x 1109 26527280 0.0% 100.0% 0.0%
flops 1 x 128 x 1104 27131904 0.0% 100.0% 0.0%
flops 1 x 128 x 1109 27254784 0.0% 100.0% 0.0%
flops 1 x 129 x 1104 27343872 0.0% 100.0% 0.0%
flops 1 x 129 x 1109 27467712 0.0% 100.0% 0.0%
flops 92 x 1 x 160 27496960 0.0% 100.0% 0.0%
flops 87 x 1 x 160 52005120 0.0% 100.0% 0.0%
flops 32 x 1 x 130 59105280 0.0% 100.0% 0.0%
flops 32 x 1 x 128 61210624 0.0% 100.0% 0.0%
flops 2 x 160 x 1104 65003520 0.0% 100.0% 0.0%
flops 2 x 160 x 1109 65297920 0.0% 100.0% 0.0%
flops 1 x 160 x 1104 67829760 0.0% 100.0% 0.0%
flops 1 x 160 x 1109 68136960 0.0% 100.0% 0.0%
flops 5 x 32 x 32 71147520 0.0% 100.0% 0.0%
flops 138 x 1 x 130 79653600 0.0% 100.0% 0.0%
flops 138 x 1 x 128 82490880 0.0% 100.0% 0.0%
flops 79 x 128 x 128 85426176 0.0% 100.0% 0.0%
flops 79 x 128 x 129 86093568 0.0% 100.0% 0.0%
flops 79 x 129 x 128 86093568 0.0% 100.0% 0.0%
flops 79 x 129 x 129 86766174 0.0% 100.0% 0.0%
flops 13 x 32 x 32 92012544 0.0% 100.0% 0.0%
flops 92 x 128 x 128 99483648 0.0% 100.0% 0.0%
flops 92 x 128 x 129 100260864 0.0% 100.0% 0.0%
flops 92 x 129 x 128 100260864 0.0% 100.0% 0.0%
flops 92 x 129 x 129 101044152 0.0% 100.0% 0.0%
flops 64 x 128 x 128 113246208 0.0% 100.0% 0.0%
flops 64 x 128 x 129 114130944 0.0% 100.0% 0.0%
flops 64 x 129 x 128 114130944 0.0% 100.0% 0.0%
flops 64 x 129 x 129 115022592 0.0% 100.0% 0.0%
flops 64 x 1 x 1104 131985408 0.0% 100.0% 0.0%
flops 64 x 1 x 1109 132583168 0.0% 100.0% 0.0%
flops 32 x 1 x 160 153026560 0.0% 100.0% 0.0%
flops 87 x 128 x 128 188153856 0.0% 100.0% 0.0%
flops 87 x 128 x 129 189623808 0.0% 100.0% 0.0%
flops 87 x 129 x 128 189623808 0.0% 100.0% 0.0%
flops 87 x 129 x 129 191105244 0.0% 100.0% 0.0%
flops 138 x 1 x 160 206227200 0.0% 100.0% 0.0%
flops 79 x 128 x 160 213565440 0.0% 100.0% 0.0%
flops 79 x 160 x 128 213565440 0.0% 100.0% 0.0%
flops 143 x 1 x 130 214602960 0.0% 100.0% 0.0%
flops 79 x 129 x 160 215233920 0.0% 100.0% 0.0%
flops 79 x 160 x 129 215233920 0.0% 100.0% 0.0%
flops 143 x 1 x 128 222247168 0.0% 100.0% 0.0%
flops 92 x 128 x 160 248709120 0.0% 100.0% 0.0%
flops 92 x 160 x 128 248709120 0.0% 100.0% 0.0%
flops 92 x 129 x 160 250652160 0.0% 100.0% 0.0%
flops 92 x 160 x 129 250652160 0.0% 100.0% 0.0%
flops 64 x 128 x 160 283115520 0.0% 100.0% 0.0%
flops 64 x 160 x 128 283115520 0.0% 100.0% 0.0%
flops 64 x 129 x 160 285327360 0.0% 100.0% 0.0%
flops 64 x 160 x 129 285327360 0.0% 100.0% 0.0%
flops 87 x 160 x 128 470384640 0.0% 100.0% 0.0%
flops 87 x 128 x 160 470384640 0.0% 100.0% 0.0%
flops 87 x 160 x 129 474059520 0.0% 100.0% 0.0%
flops 87 x 129 x 160 474059520 0.0% 100.0% 0.0%
flops 79 x 160 x 160 533913600 0.0% 100.0% 0.0%
flops 79 x 128 x 1104 535855104 0.0% 100.0% 0.0%
flops 79 x 128 x 1109 538281984 0.0% 100.0% 0.0%
flops 79 x 129 x 1104 540041472 0.0% 100.0% 0.0%
flops 79 x 129 x 1109 542487312 0.0% 100.0% 0.0%
flops 143 x 1 x 160 555617920 0.0% 100.0% 0.0%
flops 92 x 160 x 160 621772800 0.0% 100.0% 0.0%
flops 92 x 128 x 1104 624033792 0.0% 100.0% 0.0%
flops 92 x 128 x 1109 626860032 0.0% 100.0% 0.0%
flops 92 x 129 x 1104 628909056 0.0% 100.0% 0.0%
flops 92 x 129 x 1109 631757376 0.0% 100.0% 0.0%
flops 64 x 160 x 160 707788800 0.0% 100.0% 0.0%
flops 138 x 128 x 128 746127360 0.0% 100.0% 0.0%
flops 138 x 128 x 129 751956480 0.0% 100.0% 0.0%
flops 138 x 129 x 128 751956480 0.0% 100.0% 0.0%
flops 138 x 129 x 129 757831140 0.0% 100.0% 0.0%
flops 64 x 130 x 1104 845045760 0.0% 100.0% 0.0%
flops 64 x 130 x 1109 848872960 0.0% 100.0% 0.0%
flops 32 x 128 x 128 905969664 0.0% 100.0% 0.0%
flops 32 x 128 x 129 913047552 0.0% 100.0% 0.0%
flops 32 x 129 x 128 913047552 0.0% 100.0% 0.0%
flops 32 x 129 x 129 920180736 0.0% 100.0% 0.0%
flops 32 x 1 x 1104 1055883264 0.0% 100.0% 0.0%
flops 32 x 1 x 1109 1060665344 0.0% 100.0% 0.0%
flops 87 x 160 x 160 1175961600 0.0% 100.0% 0.0%
flops 87 x 128 x 1104 1180237824 0.0% 100.0% 0.0%
flops 87 x 128 x 1109 1185583104 0.0% 100.0% 0.0%
flops 87 x 129 x 1104 1189458432 0.0% 100.0% 0.0%
flops 87 x 129 x 1109 1194845472 0.0% 100.0% 0.0%
flops 79 x 160 x 1104 1339637760 0.0% 100.0% 0.0%
flops 79 x 160 x 1109 1345704960 0.0% 100.0% 0.0%
flops 92 x 160 x 1104 1560084480 0.0% 100.0% 0.0%
flops 92 x 160 x 1109 1567150080 0.0% 100.0% 0.0%
flops 64 x 129 x 1104 1750007808 0.0% 100.0% 0.0%
flops 64 x 129 x 1109 1757933568 0.0% 100.0% 0.0%
flops 138 x 160 x 128 1865318400 0.0% 100.0% 0.0%
flops 138 x 128 x 160 1865318400 0.0% 100.0% 0.0%
flops 138 x 160 x 129 1879891200 0.0% 100.0% 0.0%
flops 138 x 129 x 160 1879891200 0.0% 100.0% 0.0%
flops 143 x 128 x 128 2010218496 0.0% 100.0% 0.0%
flops 143 x 128 x 129 2025923328 0.0% 100.0% 0.0%
flops 143 x 129 x 128 2025923328 0.0% 100.0% 0.0%
flops 143 x 129 x 129 2041750854 0.0% 100.0% 0.0%
flops 32 x 160 x 128 2264924160 0.0% 100.0% 0.0%
flops 32 x 128 x 160 2264924160 0.0% 100.0% 0.0%
flops 32 x 160 x 129 2282618880 0.0% 100.0% 0.0%
flops 32 x 129 x 160 2282618880 0.0% 100.0% 0.0%
flops 64 x 128 x 1104 2568486912 0.0% 100.0% 0.0%
flops 64 x 128 x 1109 2580119552 0.0% 100.0% 0.0%
flops 87 x 160 x 1104 2950594560 0.0% 100.0% 0.0%
flops 87 x 160 x 1109 2963957760 0.0% 100.0% 0.0%
flops 138 x 160 x 160 4663296000 0.0% 100.0% 0.0%
flops 138 x 128 x 1104 4680253440 0.0% 100.0% 0.0%
flops 138 x 128 x 1109 4701450240 0.0% 100.0% 0.0%
flops 138 x 129 x 1104 4716817920 0.0% 100.0% 0.0%
flops 138 x 129 x 1109 4738180320 0.0% 100.0% 0.0%
flops 5 x 5 x 128 4780224000 0.0% 100.0% 0.0%
flops 5 x 5 x 129 4817569500 0.0% 100.0% 0.0%
flops 143 x 160 x 128 5025546240 0.0% 100.0% 0.0%
flops 143 x 128 x 160 5025546240 0.0% 100.0% 0.0%
flops 143 x 160 x 129 5064808320 0.0% 100.0% 0.0%
flops 143 x 129 x 160 5064808320 0.0% 100.0% 0.0%
flops 32 x 160 x 160 5662310400 0.0% 100.0% 0.0%
flops 13 x 5 x 128 6165952000 0.0% 100.0% 0.0%
flops 5 x 13 x 128 6166284800 0.0% 100.0% 0.0%
flops 6 x 6 x 128 6195170304 0.0% 100.0% 0.0%
flops 13 x 5 x 129 6214123500 0.0% 100.0% 0.0%
flops 5 x 13 x 129 6214458900 0.0% 100.0% 0.0%
flops 6 x 6 x 129 6243570072 0.0% 100.0% 0.0%
flops 64 x 160 x 1104 6421217280 0.0% 100.0% 0.0%
flops 64 x 160 x 1109 6450298880 0.0% 100.0% 0.0%
flops 32 x 130 x 1104 6760366080 0.0% 100.0% 0.0%
flops 32 x 130 x 1109 6790983680 0.0% 100.0% 0.0%
flops 13 x 13 x 128 8015953920 0.0% 100.0% 0.0%
flops 13 x 13 x 129 8078578560 0.0% 100.0% 0.0%
flops 17 x 6 x 128 8708221440 0.0% 100.0% 0.0%
flops 6 x 17 x 128 8708691456 0.0% 100.0% 0.0%
flops 17 x 6 x 129 8776254420 0.0% 100.0% 0.0%
flops 6 x 17 x 129 8776728108 0.0% 100.0% 0.0%
flops 138 x 160 x 1104 11700633600 0.0% 100.0% 0.0%
flops 138 x 160 x 1109 11753625600 0.0% 100.0% 0.0%
flops 5 x 5 x 160 11950560000 0.0% 100.0% 0.0%
flops 17 x 17 x 128 12336979968 0.0% 100.0% 0.0%
flops 17 x 17 x 129 12433362624 0.0% 100.0% 0.0%
flops 143 x 160 x 160 12563865600 0.0% 100.0% 0.0%
flops 143 x 128 x 1104 12609552384 0.0% 100.0% 0.0%
flops 143 x 128 x 1109 12666660864 0.0% 100.0% 0.0%
flops 143 x 129 x 1104 12708064512 0.0% 100.0% 0.0%
flops 143 x 129 x 1109 12765619152 0.0% 100.0% 0.0%
flops 5 x 1 x 5 13722531600 0.0% 100.0% 0.0%
flops 32 x 129 x 1104 14000062464 0.0% 100.0% 0.0%
flops 32 x 129 x 1109 14063468544 0.0% 100.0% 0.0%
flops 13 x 5 x 160 15414880000 0.0% 100.0% 0.0%
flops 5 x 13 x 160 15415712000 0.0% 100.0% 0.0%
flops 6 x 6 x 160 15487925760 0.0% 100.0% 0.0%
flops 13 x 1 x 5 17746859520 0.0% 100.0% 0.0%
flops 5 x 1 x 13 17746859520 0.0% 100.0% 0.0%
flops 13 x 13 x 160 20039884800 0.0% 100.0% 0.0%
flops 32 x 128 x 1104 20547895296 0.0% 100.0% 0.0%
flops 32 x 128 x 1109 20640956416 0.0% 100.0% 0.0%
flops 17 x 6 x 160 21770553600 0.0% 100.0% 0.0%
flops 6 x 17 x 160 21771728640 0.0% 100.0% 0.0%
flops 13 x 1 x 13 22951378944 0.0% 100.0% 0.0%
flops 17 x 17 x 160 30842449920 0.0% 100.0% 0.0%
flops 143 x 160 x 1104 31523880960 0.0% 100.0% 0.0%
flops 143 x 160 x 1109 31666652160 0.0% 100.0% 0.0%
flops 32 x 160 x 1104 51369738240 0.0% 100.0% 0.0%
flops 32 x 160 x 1109 51602391040 0.0% 100.0% 0.0%
flops 5 x 32 x 5 188807731200 0.0% 100.0% 0.0%
flops 13 x 32 x 5 244178288640 0.0% 100.0% 0.0%
flops 5 x 32 x 13 244178288640 0.0% 100.0% 0.0%
flops 13 x 32 x 13 315787051008 0.0% 100.0% 0.0%
flops inhomo. stacks 136899817048 100.0% 0.0% 0.0%
flops total 1.952964E+12 7.0% 93.0% 0.0%
flops max/rank 153.408672E+09 7.8% 92.2% 0.0%
matmuls inhomo. stacks 122932 100.0% 0.0% 0.0%
matmuls total 892988510 0.0% 100.0% 0.0%
number of processed stacks 1791700 6.9% 93.1% 0.0%
average stack size 1.0 535.0 0.0
marketing flops 2.224308E+12
-------------------------------------------------------------------------------
# multiplications 12823
max memory usage/rank 3.121902E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 1231008
MPI messages size (bytes):
total size 951.564304E+09
min size 0.000000E+00
max size 9.839048E+06
average size 772.996062E+03
MPI breakdown and total messages size (bytes):
size <= 128 943200 302136
128 < size <= 8192 11208 12955344
8192 < size <= 32768 100623 890786544
32768 < size <= 131072 1833 239419416
131072 < size <= 4194304 85152 78812858784
4194304 < size <= 16777216 88992 871653324096
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 209 12.
MP_Allreduce 63530 9.
MP_Alltoall 38742 61919.
MP_ISend 205026 308383.
MP_IRecv 205026 306951.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate ortho CPU 5677061 26.70%
0 collocate ortho CPU 4787178 22.52%
1 integrate ortho CPU 3003275 14.13%
2 collocate ortho CPU 2787782 13.11%
0 integrate ortho CPU 2577440 12.12%
2 integrate ortho CPU 1456675 6.85%
3 collocate ortho CPU 577115 2.71%
3 integrate ortho CPU 299530 1.41%
4 collocate ortho CPU 44355 0.21%
4 integrate ortho CPU 22915 0.11%
0 collocate general CPU 18496 0.09%
0 integrate general CPU 9248 0.04%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 3183
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 316371 cutoff [a.u.] 140.00
count for grid 2: 575708 cutoff [a.u.] 46.67
count for grid 3: 574188 cutoff [a.u.] 15.56
count for grid 4: 156218 cutoff [a.u.] 5.19
total gridlevel count : 1622485
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 13065 103266.
MP_Allreduce 49451 5070.
MP_Sync 193
MP_Alltoall 198 9966395.
MP_SendRecv 794 125639.
MP_ISendRecv 600 3586168.
MP_Wait 2003
MP_comm_split 137
MP_ISend 1220 408232.
MP_IRecv 1220 407873.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2025.1, the CP2K developers group (2025).
CP2K is freely available from https://www.cp2k.org/ .
T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T.
Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S.
Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S.
Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S.
Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G.
Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins,
J. VandeVondele, M. Krack, J. Hutter.
J. Chem. Phys. 152, 194103 (2020).
CP2K: An electronic structure and molecular dynamics software package -
Quickstep: Efficient and accurate electronic structure calculations.
https://doi.org/10.1063/5.0007045
L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme.
Phys. Chem. Chem. Phys. 19, 32184-32215 (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
O. Schuett, P. Messmer, J. Hutter, J. VandeVondele.
Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density
Functional Theory.
https://doi.org/10.1002/9781118670712.ch8
A. Heinecke, G. Henry, M. Hutchinson, H. Pabst.
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
J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele.
WIREs Comput Mol Sci. 4, 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://doi.org/10.1002/wcms.1159
U. Borstnik, J. VandeVondele, V. Weber, J. Hutter.
Parallel Comput. 40, 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse row
library.
https://doi.org/10.1016/j.parco.2014.03.012
A. Marek, V. Blum, R. Johanni, V. Havu, B. Lang, T. Auckenthaler, A. Heinecke,
H. Bungartz, H. Lederer.
J. Phys. Condens. Matter 26, 213201 (2014).
The ELPA library: scalable parallel eigenvalue solutions for electronic
structure theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
S. Grimme, S. Ehrlich, L. Goerigk.
J. Comput. Chem. 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional
theory.
https://doi.org/10.1002/jcc.21759
S. Grimme, J. Antony, S. Ehrlich, H. Krieg.
J. Chem. Phys. 132, 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
M. Guidon, J. Hutter, J. VandeVondele.
J. Chem. Theory Comput. 6, 2348-2364 (2010).
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
https://doi.org/10.1021/ct1002225
M. Guidon, J. Hutter, J. VandeVondele.
J. Chem. Theory Comput. 5, 3010-3021 (2009).
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
Gaussian Basis Sets.
https://doi.org/10.1021/ct900494g
M. Guidon, F. Schiffmann, J. Hutter, J. VandeVondele.
J. Chem. Phys. 128, 214104 (2008).
Ab initio molecular dynamics using hybrid density functionals.
https://doi.org/10.1063/1.2931945
J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter.
Comput. Phys. Commun. 167, 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a mixed
Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
M. Krack.
Theor. Chem. Acc. 114, 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://doi.org/10.1007/s00214-005-0655-y
M. Frigo, S. G. Johnson.
Proc. IEEE 93, 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
J. Heyd, G. E. Scuseria.
J. Chem. Phys. 120, 7274-7280 (2004).
Assessment and validation of a screened Coulomb hybrid density functional.
https://doi.org/10.1063/1.1668634
J. VandeVondele, J. Hutter.
J. Chem. Phys. 118, 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
C. Hartwigsen, S. Goedecker, J. Hutter.
Phys. Rev. B 58, 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
G. Lippert, J. Hutter, M. Parrinello.
Mol. Phys. 92, 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
S. Goedecker, M. Teter, J. Hutter.
Phys. Rev. B 54, 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://doi.org/10.1103/PhysRevB.54.1703
J. P. Perdew, K. Burke, M. Ernzerhof.
Phys. Rev. Lett. 77, 3865-3868 (1996).
Generalized gradient approximation made simple.
https://doi.org/10.1103/PhysRevLett.77.3865
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.097 0.113 284.117 284.119
qs_energies 1 2.0 0.000 0.000 283.524 283.526
scf_env_do_scf 1 3.0 0.000 0.000 206.899 206.900
qs_ks_update_qs_env 10 5.0 0.000 0.000 195.184 195.185
rebuild_ks_matrix 9 6.0 0.000 0.000 195.158 195.159
qs_ks_build_kohn_sham_matrix 9 7.0 0.002 0.002 195.158 195.159
hfx_ks_matrix 9 8.0 0.001 0.001 186.141 186.143
integrate_four_center 9 9.0 1.911 2.975 186.109 186.110
integrate_four_center_main 9 10.0 0.489 0.957 159.113 162.917
integrate_four_center_bin 663 11.0 158.624 162.508 158.624 162.508
init_scf_loop 1 4.0 0.000 0.000 122.195 122.195
scf_env_do_scf_inner_loop 9 4.0 0.001 0.001 84.667 84.700
scf_post_calculation_gpw 1 3.0 0.000 0.000 63.962 63.963
dbcsr_multiply_generic 12823 7.9 0.367 0.393 59.844 62.930
make_lumo_gpw 1 4.0 0.000 0.000 62.628 62.631
ot_eigensolver 1 5.0 0.016 0.017 62.015 62.016
multiply_cannon 12823 8.9 1.139 3.059 36.277 42.001
mp_waitall_1 616287 12.1 25.355 37.778 25.355 37.778
multiply_cannon_loop 12823 9.9 0.288 0.304 28.711 31.953
multiply_cannon_metrocomm3 51292 10.9 0.070 0.079 14.414 25.129
make_m2s 25646 8.9 0.201 0.210 17.433 19.068
integrate_four_center_load 9 10.0 0.000 0.000 17.557 17.559
hfx_load_balance 1 11.0 0.006 0.006 17.557 17.559
multiply_cannon_multrec 51292 10.9 5.680 17.357 5.750 17.449
make_images 25646 9.9 5.148 6.667 15.498 16.660
multiply_cannon_metrocomm4 38469 10.9 0.064 0.071 3.977 13.754
mp_irecv_dv 86084 11.9 3.839 13.341 3.839 13.341
qs_energies_init_hamiltonians 1 3.0 0.000 0.001 12.100 12.101
build_core_hamiltonian_matrix 1 4.0 0.000 0.000 11.887 11.891
overlap_condnum 1 5.0 0.016 0.066 11.742 11.748
arnoldi_conjugate_gradient 5 6.0 0.094 0.268 11.718 11.734
ot_mini 896 6.0 0.005 0.005 10.434 10.497
make_images_data 25646 10.9 0.137 0.170 7.343 10.482
multiply_cannon_metrocomm1 51292 10.9 0.075 0.081 4.060 10.018
dbcsr_sym_m_v_mult 9382 7.0 0.150 0.267 9.456 9.703
qs_ot_get_derivative 449 7.0 0.003 0.003 9.467 9.625
hybrid_alltoall_any 26042 11.9 0.957 7.735 6.075 9.463
hfx_load_balance_count 1 12.0 8.582 8.733 8.582 8.733
hfx_load_balance_bin 1 12.0 8.577 8.709 8.577 8.709
mp_sync 193 11.0 4.093 7.744 4.093 7.744
parallel_gemm_fm 174 9.1 0.000 0.000 7.411 7.550
parallel_gemm_fm_gemm 174 10.1 0.000 0.001 7.411 7.549
cp_fm_gemm 174 11.1 7.410 7.549 7.410 7.549
mp_sum_l 60816 9.0 4.596 7.271 4.596 7.271
mp_sum_d 20953 7.6 4.733 7.226 4.733 7.226
qs_ot_get_p 920 6.0 0.006 0.007 5.256 7.071
dbcsr_sym_m_v_mult_local_mm 9382 8.0 5.966 6.183 5.987 6.204
-------------------------------------------------------------------------------
The number of warnings for this run is : 9
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2025-11-03 17:07:38.987
***** ** *** *** ** PROGRAM RAN ON nid001366
** **** ****** PROGRAM RAN BY maxpi
***** ** ** ** ** PROGRAM PROCESS ID 3202814
**** ** ******* ** PROGRAM STOPPED IN /cfs/klemming/projects/supr/naiss2023
-5-184/trap_simulations/PBE0/pe_pure/
cp2k/methods/GPW/C192
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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 60 (D)
DBCSR| MPI: My process id 0
DBCSR| MPI: Number of processes 16
DBCSR| OMP: Current number of threads 8
DBCSR| OMP: Max number of threads 8
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U)
**** **** ****** ** PROGRAM STARTED AT 2025-11-04 22:02:39.187
***** ** *** *** ** PROGRAM STARTED ON nid002764
** **** ****** PROGRAM STARTED BY maxpi
***** ** ** ** ** PROGRAM PROCESS ID 3872479
**** ** ******* ** PROGRAM STARTED IN /cfs/klemming/projects/supr/naiss2023
-5-184/trap_simulations/PBE0/pe_pure/
cp2k/methods/GPW/C192
CP2K| version string: CP2K version 2024.1
CP2K| source code revision number: git:b4a17a5
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack xsmm max_contr=
CP2K| 4 plumed2 spglib libvori libbqb
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Wed 11 Sep 2024 12:32:11 PM CEST
CP2K| Program compiled on login4
CP2K| Program compiled for cp2k-2024.1-cpeGNU
CP2K| Data directory path /pdc/software/23.12/eb/software/cp2k/2024.1-cpeGNU
CP2K| Input file name pbe0_pse_admm_p.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name GTH_BASIS_SETS
GLOBAL| Potential file name POTENTIAL_UZH
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name pe_pure.pdb
GLOBAL| Method name CP2K
GLOBAL| Project name pe_pse
GLOBAL| Run type ENERGY
GLOBAL| FFT library FFTW3
GLOBAL| Diagonalization library ELPA
GLOBAL| DGEMM library BLAS
GLOBAL| Minimum number of eigenvectors for ELPA usage 16
GLOBAL| Orthonormality check for eigenvectors DISABLED
GLOBAL| Matrix multiplication library ScaLAPACK
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Grid backend AUTO
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 16
GLOBAL| Number of threads for this process 8
GLOBAL| This output is from process 0
GLOBAL| Stack size for threads created by OpenMP (OMP_STACKSIZE) default
GLOBAL| CPU model name AMD EPYC 7742 64-Core Processor
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 262456268 262456268 262456268 262456268
MEMORY| MemFree 240879768 240879768 240879768 240879768
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 853256 853256 853256 853256
MEMORY| Slab 15378252 15378252 15378252 15378252
MEMORY| SReclaimable 203884 203884 203884 203884
MEMORY| MemLikelyFree 241936908 241936908 241936908 241936908
*** 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]: 5513.338764
CELL_TOP| Vector a [angstrom 17.666 0.000 0.000 |a| = 17.666000
CELL_TOP| Vector b [angstrom 0.000 17.666 0.000 |b| = 17.666000
CELL_TOP| Vector c [angstrom 0.000 0.000 17.666 |c| = 17.666000
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]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
CELL_TOP| Periodicity XYZ
CELL| Volume [angstrom^3]: 5513.338764
CELL| Vector a [angstrom]: 17.666 0.000 0.000 |a| = 17.666000
CELL| Vector b [angstrom]: 0.000 17.666 0.000 |b| = 17.666000
CELL| Vector c [angstrom]: 0.000 0.000 17.666 |c| = 17.666000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL| Periodicity XYZ
CELL_REF| Volume [angstrom^3]: 5513.338764
CELL_REF| Vector a [angstrom 17.666 0.000 0.000 |a| = 17.666000
CELL_REF| Vector b [angstrom 0.000 17.666 0.000 |b| = 17.666000
CELL_REF| Vector c [angstrom 0.000 0.000 17.666 |c| = 17.666000
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]: 90.000000
CELL_REF| Numerically orthorhombic: YES
CELL_REF| Periodicity XYZ
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000-2024) **
** 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 NN50
DFT| XC derivatives NN50_SMOOTH
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized}
FUNCTIONAL| PBE_HOLE_T_C_LR:
FUNCTIONAL| {LDA version}
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]: 18.90
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.2870
vdW POTENTIAL| s8 Scaling Factor: 0.9280
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 140.0
QS| Multi grid cutoff [a.u.]: 1) grid level 140.0
QS| 2) grid level 46.7
QS| 3) grid level 15.6
QS| 4) grid level 5.2
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-06
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-14
QS| eps_rho_gspace: 1.0E-12
QS| eps_rho_rspace: 1.0E-12
QS| eps_gvg_rspace: 1.0E-06
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-08
ADMM| Specific ADMM type specified NONE
ADMM| Density matrix purification method MO diagonalization
ADMM| Orbital projection on ADMM basis
ADMM| eps_filter 0.000000000
ADMM| Exchange functional in correction term (W)PBEX
ATOMIC KIND INFORMATION
1. Atomic kind: C1 Number of atoms: 192
Orbital Basis Set DZVP-GTH-q4
Number of orbital shell sets: 2
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 4.336238 0.319274
1.288184 -0.025219
0.403777 -0.248447
0.118788 -0.057170
1 2 3s 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.144208
1 3 3px 4.336238 -0.783226
1.288184 -0.542954
0.403777 -0.216197
0.118788 -0.040339
1 3 3py 4.336238 -0.783226
1.288184 -0.542954
0.403777 -0.216197
0.118788 -0.040339
1 3 3pz 4.336238 -0.783226
1.288184 -0.542954
0.403777 -0.216197
0.118788 -0.040339
1 4 4px 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.099404
1 4 4py 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.099404
1 4 4pz 4.336238 0.000000
1.288184 0.000000
0.403777 0.000000
0.118788 0.099404
2 1 3dx2 0.550000 0.578155
2 1 3dxy 0.550000 1.001394
2 1 3dxz 0.550000 1.001394
2 1 3dy2 0.550000 0.578155
2 1 3dyz 0.550000 1.001394
2 1 3dz2 0.550000 0.578155
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 7
Number of orbital shells: 7
Number of primitive Cartesian functions: 7
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 1s 0.143490 0.166160
2 1 1s 0.450840 0.392127
3 1 1s 4.420950 2.172935
4 1 1px 0.152150 0.135450
4 1 1py 0.152150 0.135450
4 1 1pz 0.152150 0.135450
5 1 1px 0.670820 0.865362
5 1 1py 0.670820 0.865362
5 1 1pz 0.670820 0.865362
6 1 1px 3.053900 5.754513
6 1 1py 3.053900 5.754513
6 1 1pz 3.053900 5.754513
7 1 1dx2 0.800000 1.113825
7 1 1dxy 0.800000 1.929201
7 1 1dxz 0.800000 1.929201
7 1 1dy2 0.800000 1.113825
7 1 1dyz 0.800000 1.929201
7 1 1dz2 0.800000 1.113825
Atomic covalent radius [Angstrom]: 0.770
Atomic van der Waals radius [Angstrom]: 1.700
GTH Potential information for GTH-PBE0-q4
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: 4.321387
Electronic configuration (s p d ...): 2 2 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.340152 -8.756260 1.332124
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302558 9.589804
2. Atomic kind: H11 Number of atoms: 192
Orbital Basis Set DZVP-GTH-q1
Number of orbital shell sets: 2
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 8.374435 -0.099425
1.805868 -0.148088
0.485253 -0.165568
0.165824 -0.102436
1 2 2s 8.374435 0.000000
1.805868 0.000000
0.485253 0.000000
0.165824 0.185202
2 1 2px 0.727000 0.956881
2 1 2py 0.727000 0.956881
2 1 2pz 0.727000 0.956881
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 6
Number of spherical basis functions: 6
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.455955
3 1 1s 3.585030 1.856862
4 1 1px 1.000000 1.425411
4 1 1py 1.000000 1.425411
4 1 1pz 1.000000 1.425411
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
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: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
3. Atomic kind: H12 Number of atoms: 192
Orbital Basis Set DZVP-GTH-q1
Number of orbital shell sets: 2
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 8.374435 -0.099425
1.805868 -0.148088
0.485253 -0.165568
0.165824 -0.102436
1 2 2s 8.374435 0.000000
1.805868 0.000000
0.485253 0.000000
0.165824 0.185202
2 1 2px 0.727000 0.956881
2 1 2py 0.727000 0.956881
2 1 2pz 0.727000 0.956881
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 6
Number of spherical basis functions: 6
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.455955
3 1 1s 3.585030 1.856862
4 1 1px 1.000000 1.425411
4 1 1py 1.000000 1.425411
4 1 1pz 1.000000 1.425411
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
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: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
4. Atomic kind: H13 Number of atoms: 2
Orbital Basis Set DZVP-GTH-q1
Number of orbital shell sets: 2
Number of orbital shells: 3
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 8.374435 -0.099425
1.805868 -0.148088
0.485253 -0.165568
0.165824 -0.102436
1 2 2s 8.374435 0.000000
1.805868 0.000000
0.485253 0.000000
0.165824 0.185202
2 1 2px 0.727000 0.956881
2 1 2py 0.727000 0.956881
2 1 2pz 0.727000 0.956881
Auxiliary Fit Basis Set pFIT3
Number of orbital shell sets: 4
Number of orbital shells: 4
Number of primitive Cartesian functions: 4
Number of Cartesian basis functions: 6
Number of spherical basis functions: 6
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 0.113290 0.139173
2 1 1s 0.551250 0.455955
3 1 1s 3.585030 1.856862
4 1 1px 1.000000 1.425411
4 1 1py 1.000000 1.425411
4 1 1pz 1.000000 1.425411
Atomic covalent radius [Angstrom]: 0.320
Atomic van der Waals radius [Angstrom]: 1.090
GTH Potential information for GTH-PBE0-q1
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: 12.438305
Electronic configuration (s p d ...): 1 0 0 0
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.200495 -4.177803 0.724039
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 4
- Atoms: 578
- Shell sets: 1156
- Shells: 2118
- Primitive Cartesian functions: 2890
- Cartesian basis functions: 4618
- Spherical basis functions: 4426
Maximum angular momentum of- Orbital basis functions: 2
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 0
AUX_FIT ADMM-Basis:
Total number of - Shell sets: 2888
- Shells: 2888
- Primitive Cartesian functions: 2888
- Cartesian basis functions: 5772
- Spherical basis functions: 5580
Maximum angular momentum 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN ANGSTROM
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 16.180000 3.490000 9.400000 4.0000 12.0107
2 2 H 1 16.460000 4.420000 8.900000 1.0000 1.0079
3 3 H 1 15.480000 3.660000 10.220000 1.0000 1.0079
4 4 H 1 15.670000 2.910000 8.640000 1.0000 1.0079
5 1 C 6 17.450000 2.730000 9.810000 4.0000 12.0107
6 2 H 1 17.980000 3.250000 10.610000 1.0000 1.0079
7 3 H 1 18.060000 2.710000 8.910000 1.0000 1.0079
8 1 C 6 17.170000 1.300000 10.240000 4.0000 12.0107
9 2 H 1 16.870000 0.800000 9.320000 1.0000 1.0079
10 3 H 1 16.260000 1.220000 10.830000 1.0000 1.0079
11 1 C 6 18.430000 0.580000 10.780000 4.0000 12.0107
12 2 H 1 18.590000 0.890000 11.810000 1.0000 1.0079
13 3 H 1 19.290000 0.860000 10.170000 1.0000 1.0079
14 1 C 6 18.220000 -0.920000 10.780000 4.0000 12.0107
15 2 H 1 19.140000 -1.450000 11.010000 1.0000 1.0079
16 3 H 1 17.920000 -1.260000 9.790000 1.0000 1.0079
17 1 C 6 17.150000 -1.430000 11.850000 4.0000 12.0107
18 2 H 1 16.200000 -0.920000 11.680000 1.0000 1.0079
19 3 H 1 17.420000 -1.130000 12.870000 1.0000 1.0079
20 1 C 6 16.990000 -2.920000 11.700000 4.0000 12.0107
21 2 H 1 17.950000 -3.430000 11.810000 1.0000 1.0079
22 3 H 1 16.650000 -3.190000 10.700000 1.0000 1.0079
23 1 C 6 16.060000 -3.510000 12.780000 4.0000 12.0107
24 2 H 1 16.390000 -3.160000 13.760000 1.0000 1.0079
25 3 H 1 16.170000 -4.590000 12.830000 1.0000 1.0079
26 1 C 6 14.590000 -3.120000 12.560000 4.0000 12.0107
27 2 H 1 14.310000 -3.300000 11.520000 1.0000 1.0079
28 3 H 1 14.420000 -2.060000 12.760000 1.0000 1.0079
29 1 C 6 13.510000 -3.930000 13.360000 4.0000 12.0107
30 2 H 1 13.590000 -3.670000 14.420000 1.0000 1.0079
31 3 H 1 13.890000 -4.950000 13.280000 1.0000 1.0079
32 1 C 6 12.040000 -3.830000 12.870000 4.0000 12.0107
33 2 H 1 11.890000 -2.960000 12.220000 1.0000 1.0079
34 3 H 1 11.380000 -3.670000 13.730000 1.0000 1.0079
35 1 C 6 11.510000 -5.150000 12.190000 4.0000 12.0107
36 2 H 1 10.420000 -5.040000 12.230000 1.0000 1.0079
37 3 H 1 11.810000 -5.970000 12.850000 1.0000 1.0079
38 1 C 6 12.000000 -5.350000 10.700000 4.0000 12.0107
39 2 H 1 13.070000 -5.140000 10.630000 1.0000 1.0079
40 3 H 1 11.410000 -4.630000 10.130000 1.0000 1.0079
41 1 C 6 11.920000 -6.780000 10.130000 4.0000 12.0107
42 2 H 1 10.890000 -7.140000 10.210000 1.0000 1.0079
43 3 H 1 12.540000 -7.500000 10.670000 1.0000 1.0079
44 1 C 6 12.250000 -6.810000 8.610000 4.0000 12.0107
45 2 H 1 11.530000 -6.150000 8.140000 1.0000 1.0079
46 3 H 1 12.080000 -7.810000 8.220000 1.0000 1.0079
47 1 C 6 13.700000 -6.470000 8.340000 4.0000 12.0107
48 2 H 1 14.000000 -5.470000 8.680000 1.0000 1.0079
49 3 H 1 13.850000 -6.460000 7.260000 1.0000 1.0079
50 1 C 6 14.710000 -7.490000 8.910000 4.0000 12.0107
51 2 H 1 14.330000 -8.500000 8.740000 1.0000 1.0079
52 3 H 1 14.820000 -7.380000 9.990000 1.0000 1.0079
53 1 C 6 16.110000 -7.240000 8.390000 4.0000 12.0107
54 2 H 1 16.050000 -7.160000 7.300000 1.0000 1.0079
55 3 H 1 16.790000 -8.070000 8.570000 1.0000 1.0079
56 1 C 6 16.870000 -6.030000 8.940000 4.0000 12.0107
57 2 H 1 17.040000 -6.130000 10.010000 1.0000 1.0079
58 3 H 1 16.320000 -5.100000 8.790000 1.0000 1.0079
59 1 C 6 18.230000 -5.920000 8.210000 4.0000 12.0107
60 2 H 1 18.110000 -5.860000 7.130000 1.0000 1.0079
61 3 H 1 18.790000 -6.850000 8.280000 1.0000 1.0079
62 1 C 6 19.120000 -4.740000 8.740000 4.0000 12.0107
63 2 H 1 19.360000 -4.830000 9.800000 1.0000 1.0079
64 3 H 1 18.530000 -3.830000 8.610000 1.0000 1.0079
65 1 C 6 20.390000 -4.530000 7.970000 4.0000 12.0107
66 2 H 1 20.920000 -5.470000 7.900000 1.0000 1.0079
67 3 H 1 21.010000 -3.820000 8.520000 1.0000 1.0079
68 1 C 6 20.190000 -3.930000 6.550000 4.0000 12.0107
69 2 H 1 19.570000 -3.040000 6.550000 1.0000 1.0079
70 3 H 1 19.640000 -4.680000 5.980000 1.0000 1.0079
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384 2 H 1 -6.510000 7.150000 12.820000 1.0000 1.0079
385 3 H 1 -6.950000 8.240000 11.490000 1.0000 1.0079
386 1 C 6 -5.890000 6.370000 10.930000 4.0000 12.0107
387 2 H 1 -6.420000 5.980000 10.060000 1.0000 1.0079
388 3 H 1 -5.540000 5.520000 11.530000 1.0000 1.0079
389 1 C 6 -4.660000 7.160000 10.460000 4.0000 12.0107
390 2 H 1 -4.970000 8.070000 9.940000 1.0000 1.0079
391 3 H 1 -4.100000 6.610000 9.700000 1.0000 1.0079
392 1 C 6 -3.630000 7.620000 11.500000 4.0000 12.0107
393 2 H 1 -4.090000 8.290000 12.220000 1.0000 1.0079
394 3 H 1 -2.920000 8.280000 10.990000 1.0000 1.0079
395 1 C 6 -2.930000 6.400000 12.160000 4.0000 12.0107
396 2 H 1 -2.540000 5.670000 11.460000 1.0000 1.0079
397 3 H 1 -3.680000 5.880000 12.750000 1.0000 1.0079
398 1 C 6 -1.820000 6.820000 13.190000 4.0000 12.0107
399 2 H 1 -1.840000 6.130000 14.030000 1.0000 1.0079
400 3 H 1 -2.050000 7.740000 13.740000 1.0000 1.0079
401 1 C 6 -0.440000 6.860000 12.570000 4.0000 12.0107
402 2 H 1 -0.310000 7.680000 11.860000 1.0000 1.0079
403 3 H 1 -0.330000 5.950000 11.980000 1.0000 1.0079
404 1 C 6 0.750000 6.880000 13.540000 4.0000 12.0107
405 2 H 1 0.600000 6.340000 14.470000 1.0000 1.0079
406 3 H 1 0.850000 7.930000 13.830000 1.0000 1.0079
407 1 C 6 2.030000 6.340000 12.870000 4.0000 12.0107
408 2 H 1 2.210000 6.780000 11.880000 1.0000 1.0079
409 3 H 1 1.900000 5.270000 12.720000 1.0000 1.0079
410 1 C 6 3.290000 6.520000 13.780000 4.0000 12.0107
411 2 H 1 4.030000 5.780000 13.500000 1.0000 1.0079
412 3 H 1 2.980000 6.260000 14.790000 1.0000 1.0079
413 1 C 6 3.910000 7.920000 13.720000 4.0000 12.0107
414 2 H 1 3.380000 8.570000 14.410000 1.0000 1.0079
415 3 H 1 3.810000 8.350000 12.720000 1.0000 1.0079
416 1 C 6 5.430000 7.880000 14.090000 4.0000 12.0107
417 2 H 1 5.750000 8.920000 14.050000 1.0000 1.0079
418 3 H 1 5.960000 7.310000 13.330000 1.0000 1.0079
419 1 C 6 5.760000 7.340000 15.480000 4.0000 12.0107
420 2 H 1 5.230000 6.420000 15.730000 1.0000 1.0079
421 3 H 1 5.340000 8.110000 16.130000 1.0000 1.0079
422 1 C 6 7.240000 7.150000 15.830000 4.0000 12.0107
423 2 H 1 7.660000 6.330000 15.250000 1.0000 1.0079
424 3 H 1 7.140000 6.810000 16.860000 1.0000 1.0079
425 1 C 6 8.010000 8.440000 15.730000 4.0000 12.0107
426 2 H 1 7.470000 9.180000 16.320000 1.0000 1.0079
427 3 H 1 8.120000 8.780000 14.700000 1.0000 1.0079
428 1 C 6 9.450000 8.360000 16.280000 4.0000 12.0107
429 2 H 1 9.890000 7.460000 15.850000 1.0000 1.0079
430 3 H 1 9.450000 8.180000 17.350000 1.0000 1.0079
431 1 C 6 10.340000 9.560000 15.800000 4.0000 12.0107
432 2 H 1 10.000000 10.550000 16.090000 1.0000 1.0079
433 3 H 1 10.270000 9.580000 14.710000 1.0000 1.0079
434 1 C 6 11.740000 9.370000 16.250000 4.0000 12.0107
435 2 H 1 11.960000 8.310000 16.200000 1.0000 1.0079
436 3 H 1 11.760000 9.580000 17.320000 1.0000 1.0079
437 1 C 6 12.790000 10.160000 15.460000 4.0000 12.0107
438 2 H 1 12.560000 11.230000 15.410000 1.0000 1.0079
439 3 H 1 12.730000 9.810000 14.430000 1.0000 1.0079
440 1 C 6 14.160000 9.920000 16.010000 4.0000 12.0107
441 2 H 1 14.390000 8.880000 15.740000 1.0000 1.0079
442 3 H 1 14.180000 9.940000 17.100000 1.0000 1.0079
443 1 C 6 15.210000 10.820000 15.370000 4.0000 12.0107
444 2 H 1 14.950000 11.860000 15.520000 1.0000 1.0079
445 3 H 1 15.250000 10.670000 14.290000 1.0000 1.0079
446 1 C 6 16.570000 10.500000 15.960000 4.0000 12.0107
447 2 H 1 16.670000 9.410000 16.000000 1.0000 1.0079
448 3 H 1 16.530000 10.790000 17.010000 1.0000 1.0079
449 1 C 6 17.840000 11.040000 15.300000 4.0000 12.0107
450 2 H 1 17.660000 12.080000 15.020000 1.0000 1.0079
451 3 H 1 18.090000 10.480000 14.400000 1.0000 1.0079
452 1 C 6 19.080000 10.910000 16.200000 4.0000 12.0107
453 2 H 1 19.220000 9.870000 16.480000 1.0000 1.0079
454 3 H 1 18.840000 11.460000 17.110000 1.0000 1.0079
455 1 C 6 20.400000 11.440000 15.490000 4.0000 12.0107
456 2 H 1 20.470000 12.480000 15.200000 1.0000 1.0079
457 3 H 1 20.570000 10.830000 14.600000 1.0000 1.0079
458 1 C 6 21.590000 11.210000 16.450000 4.0000 12.0107
459 2 H 1 21.570000 10.140000 16.660000 1.0000 1.0079
460 3 H 1 21.540000 11.820000 17.350000 1.0000 1.0079
461 1 C 6 22.980000 11.540000 15.730000 4.0000 12.0107
462 2 H 1 23.010000 11.150000 14.710000 1.0000 1.0079
463 3 H 1 23.760000 10.990000 16.250000 1.0000 1.0079
464 1 C 6 23.310000 13.010000 15.590000 4.0000 12.0107
465 2 H 1 23.330000 13.470000 16.580000 1.0000 1.0079
466 3 H 1 22.510000 13.420000 14.970000 1.0000 1.0079
467 1 C 6 24.670000 13.220000 14.810000 4.0000 12.0107
468 2 H 1 24.520000 12.700000 13.860000 1.0000 1.0079
469 3 H 1 25.530000 12.760000 15.320000 1.0000 1.0079
470 1 C 6 25.020000 14.670000 14.550000 4.0000 12.0107
471 2 H 1 24.090000 15.170000 14.270000 1.0000 1.0079
472 3 H 1 25.770000 14.800000 13.760000 1.0000 1.0079
473 1 C 6 25.510000 15.460000 15.780000 4.0000 12.0107
474 2 H 1 26.490000 15.030000 16.010000 1.0000 1.0079
475 3 H 1 24.880000 15.300000 16.650000 1.0000 1.0079
476 1 C 6 25.520000 16.970000 15.580000 4.0000 12.0107
477 2 H 1 25.830000 17.420000 16.520000 1.0000 1.0079
478 3 H 1 24.520000 17.330000 15.340000 1.0000 1.0079
479 1 C 6 26.410000 17.540000 14.490000 4.0000 12.0107
480 2 H 1 26.120000 18.580000 14.390000 1.0000 1.0079
481 3 H 1 26.090000 17.030000 13.580000 1.0000 1.0079
482 1 C 6 27.900000 17.380000 14.740000 4.0000 12.0107
483 2 H 1 28.190000 16.350000 14.530000 1.0000 1.0079
484 3 H 1 28.080000 17.560000 15.800000 1.0000 1.0079
485 1 C 6 28.800000 18.240000 13.830000 4.0000 12.0107
486 2 H 1 28.310000 18.290000 12.860000 1.0000 1.0079
487 3 H 1 29.770000 17.760000 13.730000 1.0000 1.0079
488 1 C 6 29.030000 19.650000 14.410000 4.0000 12.0107
489 2 H 1 29.570000 19.590000 15.360000 1.0000 1.0079
490 3 H 1 28.070000 20.050000 14.740000 1.0000 1.0079
491 1 C 6 29.780000 20.590000 13.530000 4.0000 12.0107
492 2 H 1 29.810000 21.590000 13.960000 1.0000 1.0079
493 3 H 1 29.200000 20.610000 12.610000 1.0000 1.0079
494 1 C 6 31.200000 20.130000 13.120000 4.0000 12.0107
495 2 H 1 31.590000 20.850000 12.410000 1.0000 1.0079
496 3 H 1 31.050000 19.250000 12.480000 1.0000 1.0079
497 1 C 6 32.190000 19.980000 14.290000 4.0000 12.0107
498 2 H 1 31.990000 19.070000 14.860000 1.0000 1.0079
499 3 H 1 32.010000 20.760000 15.030000 1.0000 1.0079
500 1 C 6 33.630000 19.950000 13.810000 4.0000 12.0107
501 2 H 1 33.760000 20.710000 13.040000 1.0000 1.0079
502 3 H 1 33.790000 18.960000 13.380000 1.0000 1.0079
503 1 C 6 34.640000 20.150000 14.960000 4.0000 12.0107
504 2 H 1 34.430000 19.420000 15.740000 1.0000 1.0079
505 3 H 1 34.380000 21.110000 15.410000 1.0000 1.0079
506 1 C 6 36.120000 20.120000 14.510000 4.0000 12.0107
507 2 H 1 36.180000 20.890000 13.740000 1.0000 1.0079
508 3 H 1 36.270000 19.150000 14.020000 1.0000 1.0079
509 1 C 6 37.090000 20.440000 15.690000 4.0000 12.0107
510 2 H 1 36.910000 19.780000 16.540000 1.0000 1.0079
511 3 H 1 36.960000 21.450000 16.080000 1.0000 1.0079
512 1 C 6 38.550000 20.330000 15.200000 4.0000 12.0107
513 2 H 1 38.630000 21.010000 14.350000 1.0000 1.0079
514 3 H 1 38.740000 19.350000 14.770000 1.0000 1.0079
515 1 C 6 39.500000 20.830000 16.300000 4.0000 12.0107
516 2 H 1 39.270000 20.420000 17.290000 1.0000 1.0079
517 3 H 1 39.370000 21.920000 16.350000 1.0000 1.0079
518 1 C 6 40.960000 20.550000 15.980000 4.0000 12.0107
519 2 H 1 41.260000 21.050000 15.060000 1.0000 1.0079
520 3 H 1 41.100000 19.480000 15.800000 1.0000 1.0079
521 1 C 6 41.880000 21.030000 17.080000 4.0000 12.0107
522 2 H 1 41.700000 20.490000 18.010000 1.0000 1.0079
523 3 H 1 41.670000 22.080000 17.280000 1.0000 1.0079
524 1 C 6 43.330000 20.970000 16.670000 4.0000 12.0107
525 2 H 1 43.420000 21.530000 15.740000 1.0000 1.0079
526 3 H 1 43.610000 19.970000 16.350000 1.0000 1.0079
527 1 C 6 44.320000 21.490000 17.750000 4.0000 12.0107
528 2 H 1 44.280000 20.950000 18.690000 1.0000 1.0079
529 3 H 1 44.050000 22.520000 17.960000 1.0000 1.0079
530 1 C 6 45.770000 21.490000 17.260000 4.0000 12.0107
531 2 H 1 45.740000 21.930000 16.260000 1.0000 1.0079
532 3 H 1 46.040000 20.430000 17.220000 1.0000 1.0079
533 1 C 6 46.760000 22.400000 18.040000 4.0000 12.0107
534 2 H 1 46.790000 22.000000 19.060000 1.0000 1.0079
535 3 H 1 46.280000 23.370000 18.120000 1.0000 1.0079
536 1 C 6 48.140000 22.350000 17.460000 4.0000 12.0107
537 2 H 1 48.210000 22.760000 16.450000 1.0000 1.0079
538 3 H 1 48.340000 21.290000 17.290000 1.0000 1.0079
539 1 C 6 49.180000 22.960000 18.400000 4.0000 12.0107
540 2 H 1 50.170000 22.870000 17.940000 1.0000 1.0079
541 3 H 1 49.210000 22.400000 19.330000 1.0000 1.0079
542 1 C 6 48.990000 24.420000 18.820000 4.0000 12.0107
543 2 H 1 48.100000 24.470000 19.450000 1.0000 1.0079
544 3 H 1 48.810000 24.960000 17.900000 1.0000 1.0079
545 1 C 6 50.210000 25.050000 19.580000 4.0000 12.0107
546 2 H 1 49.980000 26.090000 19.810000 1.0000 1.0079
547 3 H 1 51.090000 25.010000 18.930000 1.0000 1.0079
548 1 C 6 50.610000 24.300000 20.900000 4.0000 12.0107
549 2 H 1 50.870000 23.280000 20.620000 1.0000 1.0079
550 3 H 1 49.790000 24.250000 21.610000 1.0000 1.0079
551 1 C 6 51.710000 25.070000 21.600000 4.0000 12.0107
552 2 H 1 51.360000 26.070000 21.840000 1.0000 1.0079
553 3 H 1 52.550000 25.100000 20.910000 1.0000 1.0079
554 1 C 6 52.100000 24.430000 22.930000 4.0000 12.0107
555 2 H 1 52.470000 23.420000 22.790000 1.0000 1.0079
556 3 H 1 51.180000 24.270000 23.490000 1.0000 1.0079
557 1 C 6 53.120000 25.290000 23.660000 4.0000 12.0107
558 2 H 1 52.840000 26.350000 23.640000 1.0000 1.0079
559 3 H 1 54.030000 25.280000 23.050000 1.0000 1.0079
560 1 C 6 53.380000 24.830000 25.120000 4.0000 12.0107
561 2 H 1 52.430000 24.870000 25.660000 1.0000 1.0079
562 3 H 1 54.090000 25.520000 25.580000 1.0000 1.0079
563 1 C 6 53.940000 23.400000 25.280000 4.0000 12.0107
564 2 H 1 53.290000 22.690000 24.770000 1.0000 1.0079
565 3 H 1 53.930000 23.140000 26.340000 1.0000 1.0079
566 1 C 6 55.360000 23.190000 24.670000 4.0000 12.0107
567 2 H 1 55.280000 23.530000 23.640000 1.0000 1.0079
568 3 H 1 55.540000 22.120000 24.630000 1.0000 1.0079
569 1 C 6 56.490000 23.950000 25.290000 4.0000 12.0107
570 2 H 1 56.500000 25.030000 25.100000 1.0000 1.0079
571 3 H 1 57.410000 23.690000 24.770000 1.0000 1.0079
572 1 C 6 56.730000 23.630000 26.770000 4.0000 12.0107
573 2 H 1 56.890000 22.560000 26.900000 1.0000 1.0079
574 3 H 1 55.850000 23.910000 27.340000 1.0000 1.0079
575 1 C 6 57.960000 24.360000 27.360000 4.0000 12.0107
576 2 H 1 58.900000 24.060000 26.890000 1.0000 1.0079
577 3 H 1 58.170000 24.210000 28.420000 1.0000 1.0079
578 4 H 1 57.820000 25.420000 27.150000 1.0000 1.0079
SCF PARAMETERS Density guess: RESTART
--------------------------------------------------------
max_scf: 20
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-06
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.000000
--------------------------------------------------------
Outer loop SCF in use
No variables optimised in outer loop
eps_scf 1.00E-06
max_scf 200
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 140.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -90 89 Points: 180
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.6380E-02 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 364500.0 364500 364500
PW_GRID| G-Rays 2025.0 2025 2025
PW_GRID| Real Space Points 364500.0 388800 356400
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 46.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.2954E-01 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 78732.0 78840 78624
PW_GRID| G-Rays 729.0 730 728
PW_GRID| Real Space Points 78732.0 81648 69984
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 15.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -30 29 Points: 60
PW_GRID| Bounds 2 -30 29 Points: 60
PW_GRID| Bounds 3 -30 29 Points: 60
PW_GRID| Volume element (a.u.^3) 0.1722 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 13500.0 13560 13440
PW_GRID| G-Rays 225.0 226 224
PW_GRID| Real Space Points 13500.0 14400 10800
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 16 processors
PW_GRID| Real space group dimensions 16 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.7975 Volume (a.u.^3) 37205.8547
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2916.0 2952 2880
PW_GRID| G-Rays 81.0 82 80
PW_GRID| Real Space Points 2916.0 3888 2592
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -90 89 Points: 180
RS_GRID| Bounds 2 -90 89 Points: 180
RS_GRID| Bounds 3 -90 89 Points: 180
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 22
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 22
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 89.0 89 89
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 89.0 89 89
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 23
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 23
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 73.0 73 73
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 73.0 73 73
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -30 29 Points: 60
RS_GRID| Bounds 2 -30 29 Points: 60
RS_GRID| Bounds 3 -30 29 Points: 60
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -18 17 Points: 36
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
HFX_INFO| Replica ID: 1
HFX_INFO| FRACTION: 0.2500000000
HFX_INFO| Interaction Potential: TRUNCATED
HFX_INFO| Cutoff Radius [angstrom]: 8.0000000000
HFX_INFO| EPS_SCHWARZ: 1.0E-06
HFX_INFO| EPS_SCHWARZ_FORCES 1.0E-06
HFX_INFO| EPS_STORAGE_SCALING: 1.0E-01
HFX_INFO| NBINS: 64
HFX_INFO| BLOCK_SIZE: 7
HFX_INFO| NUMBER_OF_SHELLS: AUTO
HFX_INFO| Number of periodic shells considered: -1
HFX_INFO| Number of periodic cells considered: 27
OVERLAP MATRIX CONDITION NUMBER
1-Norm Condition Number (Estimate)
CN : |A|*|A^-1|: 2.295E+001 * 1.039E+004 = 2.385E+005 Log(1-CN): 5.3776
Number of electrons: 1154
Number of occupied orbitals: 577
Number of molecular orbitals: 577
Number of orbital functions: 4426
Number of independent orbital functions: 4426
Extrapolation method: initial_guess
MO| EIGENVALUES AND OCCUPATION NUMBERS AFTER SCF STEP 0
MO|
MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation
MO| 1 0.000000 0.000000 2.000000
MO| 2 0.000000 0.000000 2.000000
MO| 3 0.000000 0.000000 2.000000
MO| 4 0.000000 0.000000 2.000000
MO| 5 0.000000 0.000000 2.000000
MO| 6 0.000000 0.000000 2.000000
MO| 7 0.000000 0.000000 2.000000
MO| 8 0.000000 0.000000 2.000000
MO| 9 0.000000 0.000000 2.000000
MO| 10 0.000000 0.000000 2.000000
MO| 11 0.000000 0.000000 2.000000
MO| 12 0.000000 0.000000 2.000000
MO| 13 0.000000 0.000000 2.000000
MO| 14 0.000000 0.000000 2.000000
MO| 15 0.000000 0.000000 2.000000
MO| 16 0.000000 0.000000 2.000000
MO| 17 0.000000 0.000000 2.000000
MO| 18 0.000000 0.000000 2.000000
MO| 19 0.000000 0.000000 2.000000
MO| 20 0.000000 0.000000 2.000000
MO| 21 0.000000 0.000000 2.000000
MO| 22 0.000000 0.000000 2.000000
MO| 23 0.000000 0.000000 2.000000
MO| 24 0.000000 0.000000 2.000000
MO| 25 0.000000 0.000000 2.000000
MO| 26 0.000000 0.000000 2.000000
MO| 27 0.000000 0.000000 2.000000
MO| 28 0.000000 0.000000 2.000000
MO| 29 0.000000 0.000000 2.000000
MO| 30 0.000000 0.000000 2.000000
MO| 31 0.000000 0.000000 2.000000
MO| 32 0.000000 0.000000 2.000000
MO| 33 0.000000 0.000000 2.000000
MO| 34 0.000000 0.000000 2.000000
MO| 35 0.000000 0.000000 2.000000
MO| 36 0.000000 0.000000 2.000000
MO| 37 0.000000 0.000000 2.000000
MO| 38 0.000000 0.000000 2.000000
MO| 39 0.000000 0.000000 2.000000
MO| 40 0.000000 0.000000 2.000000
MO| 41 0.000000 0.000000 2.000000
MO| 42 0.000000 0.000000 2.000000
MO| 43 0.000000 0.000000 2.000000
MO| 44 0.000000 0.000000 2.000000
MO| 45 0.000000 0.000000 2.000000
MO| 46 0.000000 0.000000 2.000000
MO| 47 0.000000 0.000000 2.000000
MO| 48 0.000000 0.000000 2.000000
MO| 49 0.000000 0.000000 2.000000
MO| 50 0.000000 0.000000 2.000000
MO| 51 0.000000 0.000000 2.000000
MO| 52 0.000000 0.000000 2.000000
MO| 53 0.000000 0.000000 2.000000
MO| 54 0.000000 0.000000 2.000000
MO| 55 0.000000 0.000000 2.000000
MO| 56 0.000000 0.000000 2.000000
MO| 57 0.000000 0.000000 2.000000
MO| 58 0.000000 0.000000 2.000000
MO| 59 0.000000 0.000000 2.000000
MO| 60 0.000000 0.000000 2.000000
MO| 61 0.000000 0.000000 2.000000
MO| 62 0.000000 0.000000 2.000000
MO| 63 0.000000 0.000000 2.000000
MO| 64 0.000000 0.000000 2.000000
MO| 65 0.000000 0.000000 2.000000
MO| 66 0.000000 0.000000 2.000000
MO| 67 0.000000 0.000000 2.000000
MO| 68 0.000000 0.000000 2.000000
MO| 69 0.000000 0.000000 2.000000
MO| 70 0.000000 0.000000 2.000000
MO| 71 0.000000 0.000000 2.000000
MO| 72 0.000000 0.000000 2.000000
MO| 73 0.000000 0.000000 2.000000
MO| 74 0.000000 0.000000 2.000000
MO| 75 0.000000 0.000000 2.000000
MO| 76 0.000000 0.000000 2.000000
MO| 77 0.000000 0.000000 2.000000
MO| 78 0.000000 0.000000 2.000000
MO| 79 0.000000 0.000000 2.000000
MO| 80 0.000000 0.000000 2.000000
MO| 81 0.000000 0.000000 2.000000
MO| 82 0.000000 0.000000 2.000000
MO| 83 0.000000 0.000000 2.000000
MO| 84 0.000000 0.000000 2.000000
MO| 85 0.000000 0.000000 2.000000
MO| 86 0.000000 0.000000 2.000000
MO| 87 0.000000 0.000000 2.000000
MO| 88 0.000000 0.000000 2.000000
MO| 89 0.000000 0.000000 2.000000
MO| 90 0.000000 0.000000 2.000000
MO| 91 0.000000 0.000000 2.000000
MO| 92 0.000000 0.000000 2.000000
MO| 93 0.000000 0.000000 2.000000
MO| 94 0.000000 0.000000 2.000000
MO| 95 0.000000 0.000000 2.000000
MO| 96 0.000000 0.000000 2.000000
MO| 97 0.000000 0.000000 2.000000
MO| 98 0.000000 0.000000 2.000000
MO| 99 0.000000 0.000000 2.000000
MO| 100 0.000000 0.000000 2.000000
MO| 101 0.000000 0.000000 2.000000
MO| 102 0.000000 0.000000 2.000000
MO| 103 0.000000 0.000000 2.000000
MO| 104 0.000000 0.000000 2.000000
MO| 105 0.000000 0.000000 2.000000
MO| 106 0.000000 0.000000 2.000000
MO| 107 0.000000 0.000000 2.000000
MO| 108 0.000000 0.000000 2.000000
MO| 109 0.000000 0.000000 2.000000
MO| 110 0.000000 0.000000 2.000000
MO| 111 0.000000 0.000000 2.000000
MO| 112 0.000000 0.000000 2.000000
MO| 113 0.000000 0.000000 2.000000
MO| 114 0.000000 0.000000 2.000000
MO| 115 0.000000 0.000000 2.000000
MO| 116 0.000000 0.000000 2.000000
MO| 117 0.000000 0.000000 2.000000
MO| 118 0.000000 0.000000 2.000000
MO| 119 0.000000 0.000000 2.000000
MO| 120 0.000000 0.000000 2.000000
MO| 121 0.000000 0.000000 2.000000
MO| 122 0.000000 0.000000 2.000000
MO| 123 0.000000 0.000000 2.000000
MO| 124 0.000000 0.000000 2.000000
MO| 125 0.000000 0.000000 2.000000
MO| 126 0.000000 0.000000 2.000000
MO| 127 0.000000 0.000000 2.000000
MO| 128 0.000000 0.000000 2.000000
MO| 129 0.000000 0.000000 2.000000
MO| 130 0.000000 0.000000 2.000000
MO| 131 0.000000 0.000000 2.000000
MO| 132 0.000000 0.000000 2.000000
MO| 133 0.000000 0.000000 2.000000
MO| 134 0.000000 0.000000 2.000000
MO| 135 0.000000 0.000000 2.000000
MO| 136 0.000000 0.000000 2.000000
MO| 137 0.000000 0.000000 2.000000
MO| 138 0.000000 0.000000 2.000000
MO| 139 0.000000 0.000000 2.000000
MO| 140 0.000000 0.000000 2.000000
MO| 141 0.000000 0.000000 2.000000
MO| 142 0.000000 0.000000 2.000000
MO| 143 0.000000 0.000000 2.000000
MO| 144 0.000000 0.000000 2.000000
MO| 145 0.000000 0.000000 2.000000
MO| 146 0.000000 0.000000 2.000000
MO| 147 0.000000 0.000000 2.000000
MO| 148 0.000000 0.000000 2.000000
MO| 149 0.000000 0.000000 2.000000
MO| 150 0.000000 0.000000 2.000000
MO| 151 0.000000 0.000000 2.000000
MO| 152 0.000000 0.000000 2.000000
MO| 153 0.000000 0.000000 2.000000
MO| 154 0.000000 0.000000 2.000000
MO| 155 0.000000 0.000000 2.000000
MO| 156 0.000000 0.000000 2.000000
MO| 157 0.000000 0.000000 2.000000
MO| 158 0.000000 0.000000 2.000000
MO| 159 0.000000 0.000000 2.000000
MO| 160 0.000000 0.000000 2.000000
MO| 161 0.000000 0.000000 2.000000
MO| 162 0.000000 0.000000 2.000000
MO| 163 0.000000 0.000000 2.000000
MO| 164 0.000000 0.000000 2.000000
MO| 165 0.000000 0.000000 2.000000
MO| 166 0.000000 0.000000 2.000000
MO| 167 0.000000 0.000000 2.000000
MO| 168 0.000000 0.000000 2.000000
MO| 169 0.000000 0.000000 2.000000
MO| 170 0.000000 0.000000 2.000000
MO| 171 0.000000 0.000000 2.000000
MO| 172 0.000000 0.000000 2.000000
MO| 173 0.000000 0.000000 2.000000
MO| 174 0.000000 0.000000 2.000000
MO| 175 0.000000 0.000000 2.000000
MO| 176 0.000000 0.000000 2.000000
MO| 177 0.000000 0.000000 2.000000
MO| 178 0.000000 0.000000 2.000000
MO| 179 0.000000 0.000000 2.000000
MO| 180 0.000000 0.000000 2.000000
MO| 181 0.000000 0.000000 2.000000
MO| 182 0.000000 0.000000 2.000000
MO| 183 0.000000 0.000000 2.000000
MO| 184 0.000000 0.000000 2.000000
MO| 185 0.000000 0.000000 2.000000
MO| 186 0.000000 0.000000 2.000000
MO| 187 0.000000 0.000000 2.000000
MO| 188 0.000000 0.000000 2.000000
MO| 189 0.000000 0.000000 2.000000
MO| 190 0.000000 0.000000 2.000000
MO| 191 0.000000 0.000000 2.000000
MO| 192 0.000000 0.000000 2.000000
MO| 193 0.000000 0.000000 2.000000
MO| 194 0.000000 0.000000 2.000000
MO| 195 0.000000 0.000000 2.000000
MO| 196 0.000000 0.000000 2.000000
MO| 197 0.000000 0.000000 2.000000
MO| 198 0.000000 0.000000 2.000000
MO| 199 0.000000 0.000000 2.000000
MO| 200 0.000000 0.000000 2.000000
MO| 201 0.000000 0.000000 2.000000
MO| 202 0.000000 0.000000 2.000000
MO| 203 0.000000 0.000000 2.000000
MO| 204 0.000000 0.000000 2.000000
MO| 205 0.000000 0.000000 2.000000
MO| 206 0.000000 0.000000 2.000000
MO| 207 0.000000 0.000000 2.000000
MO| 208 0.000000 0.000000 2.000000
MO| 209 0.000000 0.000000 2.000000
MO| 210 0.000000 0.000000 2.000000
MO| 211 0.000000 0.000000 2.000000
MO| 212 0.000000 0.000000 2.000000
MO| 213 0.000000 0.000000 2.000000
MO| 214 0.000000 0.000000 2.000000
MO| 215 0.000000 0.000000 2.000000
MO| 216 0.000000 0.000000 2.000000
MO| 217 0.000000 0.000000 2.000000
MO| 218 0.000000 0.000000 2.000000
MO| 219 0.000000 0.000000 2.000000
MO| 220 0.000000 0.000000 2.000000
MO| 221 0.000000 0.000000 2.000000
MO| 222 0.000000 0.000000 2.000000
MO| 223 0.000000 0.000000 2.000000
MO| 224 0.000000 0.000000 2.000000
MO| 225 0.000000 0.000000 2.000000
MO| 226 0.000000 0.000000 2.000000
MO| 227 0.000000 0.000000 2.000000
MO| 228 0.000000 0.000000 2.000000
MO| 229 0.000000 0.000000 2.000000
MO| 230 0.000000 0.000000 2.000000
MO| 231 0.000000 0.000000 2.000000
MO| 232 0.000000 0.000000 2.000000
MO| 233 0.000000 0.000000 2.000000
MO| 234 0.000000 0.000000 2.000000
MO| 235 0.000000 0.000000 2.000000
MO| 236 0.000000 0.000000 2.000000
MO| 237 0.000000 0.000000 2.000000
MO| 238 0.000000 0.000000 2.000000
MO| 239 0.000000 0.000000 2.000000
MO| 240 0.000000 0.000000 2.000000
MO| 241 0.000000 0.000000 2.000000
MO| 242 0.000000 0.000000 2.000000
MO| 243 0.000000 0.000000 2.000000
MO| 244 0.000000 0.000000 2.000000
MO| 245 0.000000 0.000000 2.000000
MO| 246 0.000000 0.000000 2.000000
MO| 247 0.000000 0.000000 2.000000
MO| 248 0.000000 0.000000 2.000000
MO| 249 0.000000 0.000000 2.000000
MO| 250 0.000000 0.000000 2.000000
MO| 251 0.000000 0.000000 2.000000
MO| 252 0.000000 0.000000 2.000000
MO| 253 0.000000 0.000000 2.000000
MO| 254 0.000000 0.000000 2.000000
MO| 255 0.000000 0.000000 2.000000
MO| 256 0.000000 0.000000 2.000000
MO| 257 0.000000 0.000000 2.000000
MO| 258 0.000000 0.000000 2.000000
MO| 259 0.000000 0.000000 2.000000
MO| 260 0.000000 0.000000 2.000000
MO| 261 0.000000 0.000000 2.000000
MO| 262 0.000000 0.000000 2.000000
MO| 263 0.000000 0.000000 2.000000
MO| 264 0.000000 0.000000 2.000000
MO| 265 0.000000 0.000000 2.000000
MO| 266 0.000000 0.000000 2.000000
MO| 267 0.000000 0.000000 2.000000
MO| 268 0.000000 0.000000 2.000000
MO| 269 0.000000 0.000000 2.000000
MO| 270 0.000000 0.000000 2.000000
MO| 271 0.000000 0.000000 2.000000
MO| 272 0.000000 0.000000 2.000000
MO| 273 0.000000 0.000000 2.000000
MO| 274 0.000000 0.000000 2.000000
MO| 275 0.000000 0.000000 2.000000
MO| 276 0.000000 0.000000 2.000000
MO| 277 0.000000 0.000000 2.000000
MO| 278 0.000000 0.000000 2.000000
MO| 279 0.000000 0.000000 2.000000
MO| 280 0.000000 0.000000 2.000000
MO| 281 0.000000 0.000000 2.000000
MO| 282 0.000000 0.000000 2.000000
MO| 283 0.000000 0.000000 2.000000
MO| 284 0.000000 0.000000 2.000000
MO| 285 0.000000 0.000000 2.000000
MO| 286 0.000000 0.000000 2.000000
MO| 287 0.000000 0.000000 2.000000
MO| 288 0.000000 0.000000 2.000000
MO| 289 0.000000 0.000000 2.000000
MO| 290 0.000000 0.000000 2.000000
MO| 291 0.000000 0.000000 2.000000
MO| 292 0.000000 0.000000 2.000000
MO| 293 0.000000 0.000000 2.000000
MO| 294 0.000000 0.000000 2.000000
MO| 295 0.000000 0.000000 2.000000
MO| 296 0.000000 0.000000 2.000000
MO| 297 0.000000 0.000000 2.000000
MO| 298 0.000000 0.000000 2.000000
MO| 299 0.000000 0.000000 2.000000
MO| 300 0.000000 0.000000 2.000000
MO| 301 0.000000 0.000000 2.000000
MO| 302 0.000000 0.000000 2.000000
MO| 303 0.000000 0.000000 2.000000
MO| 304 0.000000 0.000000 2.000000
MO| 305 0.000000 0.000000 2.000000
MO| 306 0.000000 0.000000 2.000000
MO| 307 0.000000 0.000000 2.000000
MO| 308 0.000000 0.000000 2.000000
MO| 309 0.000000 0.000000 2.000000
MO| 310 0.000000 0.000000 2.000000
MO| 311 0.000000 0.000000 2.000000
MO| 312 0.000000 0.000000 2.000000
MO| 313 0.000000 0.000000 2.000000
MO| 314 0.000000 0.000000 2.000000
MO| 315 0.000000 0.000000 2.000000
MO| 316 0.000000 0.000000 2.000000
MO| 317 0.000000 0.000000 2.000000
MO| 318 0.000000 0.000000 2.000000
MO| 319 0.000000 0.000000 2.000000
MO| 320 0.000000 0.000000 2.000000
MO| 321 0.000000 0.000000 2.000000
MO| 322 0.000000 0.000000 2.000000
MO| 323 0.000000 0.000000 2.000000
MO| 324 0.000000 0.000000 2.000000
MO| 325 0.000000 0.000000 2.000000
MO| 326 0.000000 0.000000 2.000000
MO| 327 0.000000 0.000000 2.000000
MO| 328 0.000000 0.000000 2.000000
MO| 329 0.000000 0.000000 2.000000
MO| 330 0.000000 0.000000 2.000000
MO| 331 0.000000 0.000000 2.000000
MO| 332 0.000000 0.000000 2.000000
MO| 333 0.000000 0.000000 2.000000
MO| 334 0.000000 0.000000 2.000000
MO| 335 0.000000 0.000000 2.000000
MO| 336 0.000000 0.000000 2.000000
MO| 337 0.000000 0.000000 2.000000
MO| 338 0.000000 0.000000 2.000000
MO| 339 0.000000 0.000000 2.000000
MO| 340 0.000000 0.000000 2.000000
MO| 341 0.000000 0.000000 2.000000
MO| 342 0.000000 0.000000 2.000000
MO| 343 0.000000 0.000000 2.000000
MO| 344 0.000000 0.000000 2.000000
MO| 345 0.000000 0.000000 2.000000
MO| 346 0.000000 0.000000 2.000000
MO| 347 0.000000 0.000000 2.000000
MO| 348 0.000000 0.000000 2.000000
MO| 349 0.000000 0.000000 2.000000
MO| 350 0.000000 0.000000 2.000000
MO| 351 0.000000 0.000000 2.000000
MO| 352 0.000000 0.000000 2.000000
MO| 353 0.000000 0.000000 2.000000
MO| 354 0.000000 0.000000 2.000000
MO| 355 0.000000 0.000000 2.000000
MO| 356 0.000000 0.000000 2.000000
MO| 357 0.000000 0.000000 2.000000
MO| 358 0.000000 0.000000 2.000000
MO| 359 0.000000 0.000000 2.000000
MO| 360 0.000000 0.000000 2.000000
MO| 361 0.000000 0.000000 2.000000
MO| 362 0.000000 0.000000 2.000000
MO| 363 0.000000 0.000000 2.000000
MO| 364 0.000000 0.000000 2.000000
MO| 365 0.000000 0.000000 2.000000
MO| 366 0.000000 0.000000 2.000000
MO| 367 0.000000 0.000000 2.000000
MO| 368 0.000000 0.000000 2.000000
MO| 369 0.000000 0.000000 2.000000
MO| 370 0.000000 0.000000 2.000000
MO| 371 0.000000 0.000000 2.000000
MO| 372 0.000000 0.000000 2.000000
MO| 373 0.000000 0.000000 2.000000
MO| 374 0.000000 0.000000 2.000000
MO| 375 0.000000 0.000000 2.000000
MO| 376 0.000000 0.000000 2.000000
MO| 377 0.000000 0.000000 2.000000
MO| 378 0.000000 0.000000 2.000000
MO| 379 0.000000 0.000000 2.000000
MO| 380 0.000000 0.000000 2.000000
MO| 381 0.000000 0.000000 2.000000
MO| 382 0.000000 0.000000 2.000000
MO| 383 0.000000 0.000000 2.000000
MO| 384 0.000000 0.000000 2.000000
MO| 385 0.000000 0.000000 2.000000
MO| 386 0.000000 0.000000 2.000000
MO| 387 0.000000 0.000000 2.000000
MO| 388 0.000000 0.000000 2.000000
MO| 389 0.000000 0.000000 2.000000
MO| 390 0.000000 0.000000 2.000000
MO| 391 0.000000 0.000000 2.000000
MO| 392 0.000000 0.000000 2.000000
MO| 393 0.000000 0.000000 2.000000
MO| 394 0.000000 0.000000 2.000000
MO| 395 0.000000 0.000000 2.000000
MO| 396 0.000000 0.000000 2.000000
MO| 397 0.000000 0.000000 2.000000
MO| 398 0.000000 0.000000 2.000000
MO| 399 0.000000 0.000000 2.000000
MO| 400 0.000000 0.000000 2.000000
MO| 401 0.000000 0.000000 2.000000
MO| 402 0.000000 0.000000 2.000000
MO| 403 0.000000 0.000000 2.000000
MO| 404 0.000000 0.000000 2.000000
MO| 405 0.000000 0.000000 2.000000
MO| 406 0.000000 0.000000 2.000000
MO| 407 0.000000 0.000000 2.000000
MO| 408 0.000000 0.000000 2.000000
MO| 409 0.000000 0.000000 2.000000
MO| 410 0.000000 0.000000 2.000000
MO| 411 0.000000 0.000000 2.000000
MO| 412 0.000000 0.000000 2.000000
MO| 413 0.000000 0.000000 2.000000
MO| 414 0.000000 0.000000 2.000000
MO| 415 0.000000 0.000000 2.000000
MO| 416 0.000000 0.000000 2.000000
MO| 417 0.000000 0.000000 2.000000
MO| 418 0.000000 0.000000 2.000000
MO| 419 0.000000 0.000000 2.000000
MO| 420 0.000000 0.000000 2.000000
MO| 421 0.000000 0.000000 2.000000
MO| 422 0.000000 0.000000 2.000000
MO| 423 0.000000 0.000000 2.000000
MO| 424 0.000000 0.000000 2.000000
MO| 425 0.000000 0.000000 2.000000
MO| 426 0.000000 0.000000 2.000000
MO| 427 0.000000 0.000000 2.000000
MO| 428 0.000000 0.000000 2.000000
MO| 429 0.000000 0.000000 2.000000
MO| 430 0.000000 0.000000 2.000000
MO| 431 0.000000 0.000000 2.000000
MO| 432 0.000000 0.000000 2.000000
MO| 433 0.000000 0.000000 2.000000
MO| 434 0.000000 0.000000 2.000000
MO| 435 0.000000 0.000000 2.000000
MO| 436 0.000000 0.000000 2.000000
MO| 437 0.000000 0.000000 2.000000
MO| 438 0.000000 0.000000 2.000000
MO| 439 0.000000 0.000000 2.000000
MO| 440 0.000000 0.000000 2.000000
MO| 441 0.000000 0.000000 2.000000
MO| 442 0.000000 0.000000 2.000000
MO| 443 0.000000 0.000000 2.000000
MO| 444 0.000000 0.000000 2.000000
MO| 445 0.000000 0.000000 2.000000
MO| 446 0.000000 0.000000 2.000000
MO| 447 0.000000 0.000000 2.000000
MO| 448 0.000000 0.000000 2.000000
MO| 449 0.000000 0.000000 2.000000
MO| 450 0.000000 0.000000 2.000000
MO| 451 0.000000 0.000000 2.000000
MO| 452 0.000000 0.000000 2.000000
MO| 453 0.000000 0.000000 2.000000
MO| 454 0.000000 0.000000 2.000000
MO| 455 0.000000 0.000000 2.000000
MO| 456 0.000000 0.000000 2.000000
MO| 457 0.000000 0.000000 2.000000
MO| 458 0.000000 0.000000 2.000000
MO| 459 0.000000 0.000000 2.000000
MO| 460 0.000000 0.000000 2.000000
MO| 461 0.000000 0.000000 2.000000
MO| 462 0.000000 0.000000 2.000000
MO| 463 0.000000 0.000000 2.000000
MO| 464 0.000000 0.000000 2.000000
MO| 465 0.000000 0.000000 2.000000
MO| 466 0.000000 0.000000 2.000000
MO| 467 0.000000 0.000000 2.000000
MO| 468 0.000000 0.000000 2.000000
MO| 469 0.000000 0.000000 2.000000
MO| 470 0.000000 0.000000 2.000000
MO| 471 0.000000 0.000000 2.000000
MO| 472 0.000000 0.000000 2.000000
MO| 473 0.000000 0.000000 2.000000
MO| 474 0.000000 0.000000 2.000000
MO| 475 0.000000 0.000000 2.000000
MO| 476 0.000000 0.000000 2.000000
MO| 477 0.000000 0.000000 2.000000
MO| 478 0.000000 0.000000 2.000000
MO| 479 0.000000 0.000000 2.000000
MO| 480 0.000000 0.000000 2.000000
MO| 481 0.000000 0.000000 2.000000
MO| 482 0.000000 0.000000 2.000000
MO| 483 0.000000 0.000000 2.000000
MO| 484 0.000000 0.000000 2.000000
MO| 485 0.000000 0.000000 2.000000
MO| 486 0.000000 0.000000 2.000000
MO| 487 0.000000 0.000000 2.000000
MO| 488 0.000000 0.000000 2.000000
MO| 489 0.000000 0.000000 2.000000
MO| 490 0.000000 0.000000 2.000000
MO| 491 0.000000 0.000000 2.000000
MO| 492 0.000000 0.000000 2.000000
MO| 493 0.000000 0.000000 2.000000
MO| 494 0.000000 0.000000 2.000000
MO| 495 0.000000 0.000000 2.000000
MO| 496 0.000000 0.000000 2.000000
MO| 497 0.000000 0.000000 2.000000
MO| 498 0.000000 0.000000 2.000000
MO| 499 0.000000 0.000000 2.000000
MO| 500 0.000000 0.000000 2.000000
MO| 501 0.000000 0.000000 2.000000
MO| 502 0.000000 0.000000 2.000000
MO| 503 0.000000 0.000000 2.000000
MO| 504 0.000000 0.000000 2.000000
MO| 505 0.000000 0.000000 2.000000
MO| 506 0.000000 0.000000 2.000000
MO| 507 0.000000 0.000000 2.000000
MO| 508 0.000000 0.000000 2.000000
MO| 509 0.000000 0.000000 2.000000
MO| 510 0.000000 0.000000 2.000000
MO| 511 0.000000 0.000000 2.000000
MO| 512 0.000000 0.000000 2.000000
MO| 513 0.000000 0.000000 2.000000
MO| 514 0.000000 0.000000 2.000000
MO| 515 0.000000 0.000000 2.000000
MO| 516 0.000000 0.000000 2.000000
MO| 517 0.000000 0.000000 2.000000
MO| 518 0.000000 0.000000 2.000000
MO| 519 0.000000 0.000000 2.000000
MO| 520 0.000000 0.000000 2.000000
MO| 521 0.000000 0.000000 2.000000
MO| 522 0.000000 0.000000 2.000000
MO| 523 0.000000 0.000000 2.000000
MO| 524 0.000000 0.000000 2.000000
MO| 525 0.000000 0.000000 2.000000
MO| 526 0.000000 0.000000 2.000000
MO| 527 0.000000 0.000000 2.000000
MO| 528 0.000000 0.000000 2.000000
MO| 529 0.000000 0.000000 2.000000
MO| 530 0.000000 0.000000 2.000000
MO| 531 0.000000 0.000000 2.000000
MO| 532 0.000000 0.000000 2.000000
MO| 533 0.000000 0.000000 2.000000
MO| 534 0.000000 0.000000 2.000000
MO| 535 0.000000 0.000000 2.000000
MO| 536 0.000000 0.000000 2.000000
MO| 537 0.000000 0.000000 2.000000
MO| 538 0.000000 0.000000 2.000000
MO| 539 0.000000 0.000000 2.000000
MO| 540 0.000000 0.000000 2.000000
MO| 541 0.000000 0.000000 2.000000
MO| 542 0.000000 0.000000 2.000000
MO| 543 0.000000 0.000000 2.000000
MO| 544 0.000000 0.000000 2.000000
MO| 545 0.000000 0.000000 2.000000
MO| 546 0.000000 0.000000 2.000000
MO| 547 0.000000 0.000000 2.000000
MO| 548 0.000000 0.000000 2.000000
MO| 549 0.000000 0.000000 2.000000
MO| 550 0.000000 0.000000 2.000000
MO| 551 0.000000 0.000000 2.000000
MO| 552 0.000000 0.000000 2.000000
MO| 553 0.000000 0.000000 2.000000
MO| 554 0.000000 0.000000 2.000000
MO| 555 0.000000 0.000000 2.000000
MO| 556 0.000000 0.000000 2.000000
MO| 557 0.000000 0.000000 2.000000
MO| 558 0.000000 0.000000 2.000000
MO| 559 0.000000 0.000000 2.000000
MO| 560 0.000000 0.000000 2.000000
MO| 561 0.000000 0.000000 2.000000
MO| 562 0.000000 0.000000 2.000000
MO| 563 0.000000 0.000000 2.000000
MO| 564 0.000000 0.000000 2.000000
MO| 565 0.000000 0.000000 2.000000
MO| 566 0.000000 0.000000 2.000000
MO| 567 0.000000 0.000000 2.000000
MO| 568 0.000000 0.000000 2.000000
MO| 569 0.000000 0.000000 2.000000
MO| 570 0.000000 0.000000 2.000000
MO| 571 0.000000 0.000000 2.000000
MO| 572 0.000000 0.000000 2.000000
MO| 573 0.000000 0.000000 2.000000
MO| 574 0.000000 0.000000 2.000000
MO| 575 0.000000 0.000000 2.000000
MO| 576 0.000000 0.000000 2.000000
MO| 577 0.000000 0.000000 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 0.000000 a.u. 0.000000 eV
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_ALL : diagonalization, state selective
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.08000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
HFX_MEM_INFO| Est. max. program size before HFX [MiB]: 1151
HFX_MEM_INFO| Number of cart. primitive ERI's calculated: 133167647917
HFX_MEM_INFO| Number of sph. ERI's calculated: 85982862943
HFX_MEM_INFO| Number of sph. ERI's stored in-core: 14638480480
HFX_MEM_INFO| Number of sph. ERI's stored on disk: 0
HFX_MEM_INFO| Number of sph. ERI's calculated on the fly: 0
HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]: 16366
HFX_MEM_INFO| Whereof max-vals [MiB]: 3814
HFX_MEM_INFO| Total compression factor ERI's RAM: 6.82
HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]: 0
HFX_MEM_INFO| Total compression factor ERI's disk: 0.00
HFX_MEM_INFO| Size of density/Fock matrix [MiB]: 238
HFX_MEM_INFO| Size of buffers [MiB]: 91
HFX_MEM_INFO| Number of periodic image cells considered: 27
HFX_MEM_INFO| Est. max. program size after HFX [MiB]: 2956
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 0
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 -0.703638 -19.146969 2.000000
MO| 2 -0.702022 -19.102989 2.000000
MO| 3 -0.700757 -19.068580 2.000000
MO| 4 -0.699757 -19.041357 2.000000
MO| 5 -0.699295 -19.028787 2.000000
MO| 6 -0.699111 -19.023770 2.000000
MO| 7 -0.698028 -18.994307 2.000000
MO| 8 -0.697495 -18.979814 2.000000
MO| 9 -0.697134 -18.969991 2.000000
MO| 10 -0.696937 -18.964623 2.000000
MO| 11 -0.696335 -18.948228 2.000000
MO| 12 -0.695387 -18.922432 2.000000
MO| 13 -0.695301 -18.920104 2.000000
MO| 14 -0.694256 -18.891654 2.000000
MO| 15 -0.693320 -18.866204 2.000000
MO| 16 -0.692585 -18.846199 2.000000
MO| 17 -0.692241 -18.836827 2.000000
MO| 18 -0.691403 -18.814031 2.000000
MO| 19 -0.690912 -18.800676 2.000000
MO| 20 -0.689466 -18.761312 2.000000
MO| 21 -0.688911 -18.746214 2.000000
MO| 22 -0.688529 -18.735838 2.000000
MO| 23 -0.688016 -18.721879 2.000000
MO| 24 -0.686952 -18.692911 2.000000
MO| 25 -0.686770 -18.687973 2.000000
MO| 26 -0.684334 -18.621678 2.000000
MO| 27 -0.683004 -18.585478 2.000000
MO| 28 -0.680602 -18.520109 2.000000
MO| 29 -0.680248 -18.510481 2.000000
MO| 30 -0.679504 -18.490251 2.000000
MO| 31 -0.678569 -18.464795 2.000000
MO| 32 -0.677760 -18.442790 2.000000
MO| 33 -0.676643 -18.412395 2.000000
MO| 34 -0.675528 -18.382057 2.000000
MO| 35 -0.673912 -18.338065 2.000000
MO| 36 -0.672638 -18.303410 2.000000
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MO| 461 -0.192443 -5.236635 2.000000
MO| 462 -0.192264 -5.231758 2.000000
MO| 463 -0.191733 -5.217307 2.000000
MO| 464 -0.191546 -5.212228 2.000000
MO| 465 -0.191332 -5.206408 2.000000
MO| 466 -0.190766 -5.191019 2.000000
MO| 467 -0.190117 -5.173345 2.000000
MO| 468 -0.189990 -5.169901 2.000000
MO| 469 -0.189590 -5.158999 2.000000
MO| 470 -0.189487 -5.156197 2.000000
MO| 471 -0.189156 -5.147185 2.000000
MO| 472 -0.188605 -5.132204 2.000000
MO| 473 -0.188393 -5.126435 2.000000
MO| 474 -0.188083 -5.117986 2.000000
MO| 475 -0.187656 -5.106372 2.000000
MO| 476 -0.187388 -5.099088 2.000000
MO| 477 -0.186814 -5.083470 2.000000
MO| 478 -0.186717 -5.080839 2.000000
MO| 479 -0.186465 -5.073981 2.000000
MO| 480 -0.186099 -5.064018 2.000000
MO| 481 -0.185840 -5.056960 2.000000
MO| 482 -0.185366 -5.044069 2.000000
MO| 483 -0.184738 -5.026989 2.000000
MO| 484 -0.184482 -5.020017 2.000000
MO| 485 -0.184275 -5.014373 2.000000
MO| 486 -0.183947 -5.005454 2.000000
MO| 487 -0.183895 -5.004049 2.000000
MO| 488 -0.183439 -4.991619 2.000000
MO| 489 -0.183109 -4.982647 2.000000
MO| 490 -0.182669 -4.970670 2.000000
MO| 491 -0.182603 -4.968870 2.000000
MO| 492 -0.181918 -4.950230 2.000000
MO| 493 -0.181772 -4.946280 2.000000
MO| 494 -0.181593 -4.941392 2.000000
MO| 495 -0.181356 -4.934959 2.000000
MO| 496 -0.181201 -4.930724 2.000000
MO| 497 -0.180633 -4.915267 2.000000
MO| 498 -0.180360 -4.907832 2.000000
MO| 499 -0.180121 -4.901350 2.000000
MO| 500 -0.179658 -4.888747 2.000000
MO| 501 -0.179389 -4.881417 2.000000
MO| 502 -0.178977 -4.870224 2.000000
MO| 503 -0.178520 -4.857773 2.000000
MO| 504 -0.178037 -4.844646 2.000000
MO| 505 -0.177951 -4.842304 2.000000
MO| 506 -0.177045 -4.817632 2.000000
MO| 507 -0.176947 -4.814967 2.000000
MO| 508 -0.176789 -4.810664 2.000000
MO| 509 -0.176122 -4.792523 2.000000
MO| 510 -0.176080 -4.791392 2.000000
MO| 511 -0.175825 -4.784452 2.000000
MO| 512 -0.175480 -4.775053 2.000000
MO| 513 -0.175185 -4.767018 2.000000
MO| 514 -0.174746 -4.755069 2.000000
MO| 515 -0.174444 -4.746859 2.000000
MO| 516 -0.174148 -4.738798 2.000000
MO| 517 -0.173813 -4.729683 2.000000
MO| 518 -0.173268 -4.714861 2.000000
MO| 519 -0.173159 -4.711904 2.000000
MO| 520 -0.172865 -4.703902 2.000000
MO| 521 -0.172480 -4.693409 2.000000
MO| 522 -0.172146 -4.684327 2.000000
MO| 523 -0.171861 -4.676576 2.000000
MO| 524 -0.170992 -4.652918 2.000000
MO| 525 -0.170854 -4.649167 2.000000
MO| 526 -0.170372 -4.636069 2.000000
MO| 527 -0.169742 -4.618923 2.000000
MO| 528 -0.169628 -4.615822 2.000000
MO| 529 -0.169288 -4.606552 2.000000
MO| 530 -0.168878 -4.595397 2.000000
MO| 531 -0.168707 -4.590740 2.000000
MO| 532 -0.168196 -4.576842 2.000000
MO| 533 -0.167763 -4.565068 2.000000
MO| 534 -0.167514 -4.558278 2.000000
MO| 535 -0.166841 -4.539983 2.000000
MO| 536 -0.166635 -4.534362 2.000000
MO| 537 -0.166601 -4.533447 2.000000
MO| 538 -0.165993 -4.516912 2.000000
MO| 539 -0.165604 -4.506323 2.000000
MO| 540 -0.165123 -4.493217 2.000000
MO| 541 -0.164975 -4.489211 2.000000
MO| 542 -0.164639 -4.480045 2.000000
MO| 543 -0.163652 -4.453184 2.000000
MO| 544 -0.163356 -4.445138 2.000000
MO| 545 -0.163167 -4.440007 2.000000
MO| 546 -0.162271 -4.415609 2.000000
MO| 547 -0.162182 -4.413194 2.000000
MO| 548 -0.161735 -4.401046 2.000000
MO| 549 -0.161582 -4.396860 2.000000
MO| 550 -0.161502 -4.394706 2.000000
MO| 551 -0.160233 -4.360171 2.000000
MO| 552 -0.159780 -4.347832 2.000000
MO| 553 -0.159529 -4.340996 2.000000
MO| 554 -0.158604 -4.315828 2.000000
MO| 555 -0.158318 -4.308050 2.000000
MO| 556 -0.157783 -4.293504 2.000000
MO| 557 -0.157314 -4.280745 2.000000
MO| 558 -0.156249 -4.251761 2.000000
MO| 559 -0.155892 -4.242039 2.000000
MO| 560 -0.155198 -4.223163 2.000000
MO| 561 -0.154550 -4.205510 2.000000
MO| 562 -0.154301 -4.198747 2.000000
MO| 563 -0.154068 -4.192391 2.000000
MO| 564 -0.153354 -4.172971 2.000000
MO| 565 -0.152576 -4.151792 2.000000
MO| 566 -0.152008 -4.136359 2.000000
MO| 567 -0.150838 -4.104522 2.000000
MO| 568 -0.150631 -4.098868 2.000000
MO| 569 -0.150468 -4.094434 2.000000
MO| 570 -0.149841 -4.077385 2.000000
MO| 571 -0.149516 -4.068525 2.000000
MO| 572 -0.148468 -4.040016 2.000000
MO| 573 -0.147459 -4.012573 2.000000
MO| 574 -0.143436 -3.903093 2.000000
MO| 575 -0.140656 -3.827442 2.000000
MO| 576 -0.139902 -3.806923 2.000000
MO| 577 -0.138996 -3.782285 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): -0.138996 a.u. -3.782285 eV
1 OT CG 0.15E+00 119.8 0.00047851 -1322.3140616717 -1.32E+03
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 1
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.360264 9.803279 2.000000
MO| 2 0.375202 10.209775 2.000000
MO| 3 0.378005 10.286032 2.000000
MO| 4 0.379252 10.319969 2.000000
MO| 5 0.382599 10.411046 2.000000
MO| 6 0.384024 10.449819 2.000000
MO| 7 0.387286 10.538601 2.000000
MO| 8 0.392831 10.689488 2.000000
MO| 9 0.394442 10.733315 2.000000
MO| 10 0.394933 10.746678 2.000000
MO| 11 0.397150 10.807007 2.000000
MO| 12 0.398091 10.832600 2.000000
MO| 13 0.399973 10.883806 2.000000
MO| 14 0.401632 10.928966 2.000000
MO| 15 0.403061 10.967855 2.000000
MO| 16 0.405217 11.026517 2.000000
MO| 17 0.406300 11.055978 2.000000
MO| 18 0.408463 11.114838 2.000000
MO| 19 0.410240 11.163193 2.000000
MO| 20 0.411569 11.199365 2.000000
MO| 21 0.413982 11.265019 2.000000
MO| 22 0.415536 11.307314 2.000000
MO| 23 0.416934 11.345358 2.000000
MO| 24 0.417925 11.372314 2.000000
MO| 25 0.420537 11.443393 2.000000
MO| 26 0.421804 11.477874 2.000000
MO| 27 0.425948 11.590627 2.000000
MO| 28 0.427106 11.622151 2.000000
MO| 29 0.429088 11.676073 2.000000
MO| 30 0.430639 11.718278 2.000000
MO| 31 0.432444 11.767408 2.000000
MO| 32 0.434065 11.811517 2.000000
MO| 33 0.439171 11.950445 2.000000
MO| 34 0.442067 12.029250 2.000000
MO| 35 0.443439 12.066575 2.000000
MO| 36 0.446647 12.153889 2.000000
MO| 37 0.451287 12.280157 2.000000
MO| 38 0.451345 12.281731 2.000000
MO| 39 0.452994 12.326606 2.000000
MO| 40 0.455898 12.405603 2.000000
MO| 41 0.458133 12.466422 2.000000
MO| 42 0.461491 12.557808 2.000000
MO| 43 0.462466 12.584336 2.000000
MO| 44 0.464491 12.639432 2.000000
MO| 45 0.466035 12.681466 2.000000
MO| 46 0.468235 12.741314 2.000000
MO| 47 0.473107 12.873907 2.000000
MO| 48 0.475995 12.952490 2.000000
MO| 49 0.479430 13.045941 2.000000
MO| 50 0.481298 13.096796 2.000000
MO| 51 0.483985 13.169911 2.000000
MO| 52 0.486290 13.232614 2.000000
MO| 53 0.489347 13.315812 2.000000
MO| 54 0.493165 13.419710 2.000000
MO| 55 0.494627 13.459498 2.000000
MO| 56 0.499262 13.585620 2.000000
MO| 57 0.501677 13.651324 2.000000
MO| 58 0.504766 13.735374 2.000000
MO| 59 0.509571 13.866144 2.000000
MO| 60 0.511354 13.914645 2.000000
MO| 61 0.513335 13.968549 2.000000
MO| 62 0.517757 14.088873 2.000000
MO| 63 0.520620 14.166799 2.000000
MO| 64 0.522636 14.221645 2.000000
MO| 65 0.525379 14.296281 2.000000
MO| 66 0.529152 14.398951 2.000000
MO| 67 0.530666 14.440155 2.000000
MO| 68 0.533165 14.508161 2.000000
MO| 69 0.534912 14.555694 2.000000
MO| 70 0.535406 14.569132 2.000000
MO| 71 0.536338 14.594491 2.000000
MO| 72 0.540411 14.705323 2.000000
MO| 73 0.540834 14.716835 2.000000
MO| 74 0.542623 14.765513 2.000000
MO| 75 0.545066 14.831998 2.000000
MO| 76 0.545911 14.855003 2.000000
MO| 77 0.547290 14.892506 2.000000
MO| 78 0.548272 14.919251 2.000000
MO| 79 0.549523 14.953285 2.000000
MO| 80 0.550752 14.986723 2.000000
MO| 81 0.552358 15.030418 2.000000
MO| 82 0.554281 15.082759 2.000000
MO| 83 0.555490 15.115644 2.000000
MO| 84 0.557974 15.183247 2.000000
MO| 85 0.559887 15.235309 2.000000
MO| 86 0.560866 15.261927 2.000000
MO| 87 0.563016 15.320441 2.000000
MO| 88 0.563145 15.323959 2.000000
MO| 89 0.563820 15.342311 2.000000
MO| 90 0.564868 15.370829 2.000000
MO| 91 0.566835 15.424371 2.000000
MO| 92 0.567438 15.440783 2.000000
MO| 93 0.568138 15.459809 2.000000
MO| 94 0.570398 15.521324 2.000000
MO| 95 0.570992 15.537486 2.000000
MO| 96 0.571810 15.559732 2.000000
MO| 97 0.572996 15.592012 2.000000
MO| 98 0.573831 15.614744 2.000000
MO| 99 0.574370 15.629392 2.000000
MO| 100 0.577080 15.703137 2.000000
MO| 101 0.577149 15.705015 2.000000
MO| 102 0.578549 15.743129 2.000000
MO| 103 0.579703 15.774516 2.000000
MO| 104 0.581650 15.827512 2.000000
MO| 105 0.582154 15.841206 2.000000
MO| 106 0.583771 15.885227 2.000000
MO| 107 0.584364 15.901365 2.000000
MO| 108 0.586672 15.964152 2.000000
MO| 109 0.587079 15.975233 2.000000
MO| 110 0.588393 16.010984 2.000000
MO| 111 0.589189 16.032644 2.000000
MO| 112 0.590233 16.061064 2.000000
MO| 113 0.590740 16.074864 2.000000
MO| 114 0.592760 16.129807 2.000000
MO| 115 0.594050 16.164915 2.000000
MO| 116 0.594286 16.171332 2.000000
MO| 117 0.594992 16.190565 2.000000
MO| 118 0.595376 16.201003 2.000000
MO| 119 0.596561 16.233245 2.000000
MO| 120 0.597897 16.269593 2.000000
MO| 121 0.598570 16.287927 2.000000
MO| 122 0.599774 16.320671 2.000000
MO| 123 0.600370 16.336902 2.000000
MO| 124 0.601059 16.355641 2.000000
MO| 125 0.602852 16.404441 2.000000
MO| 126 0.603883 16.432506 2.000000
MO| 127 0.604721 16.455299 2.000000
MO| 128 0.605622 16.479815 2.000000
MO| 129 0.606847 16.513153 2.000000
MO| 130 0.608029 16.545301 2.000000
MO| 131 0.609629 16.588849 2.000000
MO| 132 0.611588 16.642149 2.000000
MO| 133 0.611746 16.646463 2.000000
MO| 134 0.611935 16.651605 2.000000
MO| 135 0.613643 16.698072 2.000000
MO| 136 0.613799 16.702319 2.000000
MO| 137 0.615440 16.746969 2.000000
MO| 138 0.616763 16.782985 2.000000
MO| 139 0.617018 16.789907 2.000000
MO| 140 0.617747 16.809759 2.000000
MO| 141 0.619017 16.844296 2.000000
MO| 142 0.621182 16.903211 2.000000
MO| 143 0.621736 16.918301 2.000000
MO| 144 0.622181 16.930414 2.000000
MO| 145 0.623775 16.973775 2.000000
MO| 146 0.624582 16.995747 2.000000
MO| 147 0.625214 17.012932 2.000000
MO| 148 0.625567 17.022550 2.000000
MO| 149 0.626359 17.044103 2.000000
MO| 150 0.627656 17.079375 2.000000
MO| 151 0.628674 17.107085 2.000000
MO| 152 0.629250 17.122751 2.000000
MO| 153 0.629902 17.140517 2.000000
MO| 154 0.631635 17.187676 2.000000
MO| 155 0.632009 17.197849 2.000000
MO| 156 0.633545 17.239649 2.000000
MO| 157 0.634095 17.254599 2.000000
MO| 158 0.635152 17.283352 2.000000
MO| 159 0.636139 17.310224 2.000000
MO| 160 0.636429 17.318113 2.000000
MO| 161 0.637932 17.359013 2.000000
MO| 162 0.639363 17.397942 2.000000
MO| 163 0.639915 17.412973 2.000000
MO| 164 0.640646 17.432861 2.000000
MO| 165 0.642297 17.477793 2.000000
MO| 166 0.643430 17.508609 2.000000
MO| 167 0.644147 17.528136 2.000000
MO| 168 0.644433 17.535916 2.000000
MO| 169 0.646759 17.599207 2.000000
MO| 170 0.647514 17.619747 2.000000
MO| 171 0.648046 17.634221 2.000000
MO| 172 0.648742 17.653167 2.000000
MO| 173 0.650039 17.688453 2.000000
MO| 174 0.651163 17.719037 2.000000
MO| 175 0.652488 17.755105 2.000000
MO| 176 0.653463 17.781635 2.000000
MO| 177 0.654511 17.810143 2.000000
MO| 178 0.656107 17.853574 2.000000
MO| 179 0.657414 17.889156 2.000000
MO| 180 0.658402 17.916033 2.000000
MO| 181 0.659658 17.950218 2.000000
MO| 182 0.660612 17.976179 2.000000
MO| 183 0.661876 18.010565 2.000000
MO| 184 0.662748 18.034300 2.000000
MO| 185 0.662937 18.039428 2.000000
MO| 186 0.664294 18.076349 2.000000
MO| 187 0.665616 18.112325 2.000000
MO| 188 0.666257 18.129765 2.000000
MO| 189 0.668115 18.180340 2.000000
MO| 190 0.668243 18.183828 2.000000
MO| 191 0.669424 18.215961 2.000000
MO| 192 0.671022 18.259437 2.000000
MO| 193 0.671909 18.283580 2.000000
MO| 194 0.673308 18.321631 2.000000
MO| 195 0.674889 18.364666 2.000000
MO| 196 0.675480 18.380748 2.000000
MO| 197 0.678263 18.456470 2.000000
MO| 198 0.678469 18.462075 2.000000
MO| 199 0.679443 18.488596 2.000000
MO| 200 0.680996 18.530848 2.000000
MO| 201 0.682289 18.566029 2.000000
MO| 202 0.683795 18.607014 2.000000
MO| 203 0.684293 18.620558 2.000000
MO| 204 0.685324 18.648612 2.000000
MO| 205 0.686533 18.681506 2.000000
MO| 206 0.686988 18.693904 2.000000
MO| 207 0.688165 18.725910 2.000000
MO| 208 0.688894 18.745748 2.000000
MO| 209 0.689496 18.762142 2.000000
MO| 210 0.691878 18.826961 2.000000
MO| 211 0.692496 18.843762 2.000000
MO| 212 0.693028 18.858258 2.000000
MO| 213 0.694882 18.908708 2.000000
MO| 214 0.695765 18.932715 2.000000
MO| 215 0.695926 18.937103 2.000000
MO| 216 0.697731 18.986236 2.000000
MO| 217 0.698896 19.017926 2.000000
MO| 218 0.700415 19.059264 2.000000
MO| 219 0.701464 19.087806 2.000000
MO| 220 0.703628 19.146698 2.000000
MO| 221 0.705115 19.187163 2.000000
MO| 222 0.706226 19.217381 2.000000
MO| 223 0.707384 19.248894 2.000000
MO| 224 0.708196 19.270993 2.000000
MO| 225 0.708639 19.283061 2.000000
MO| 226 0.710050 19.321438 2.000000
MO| 227 0.711590 19.363348 2.000000
MO| 228 0.713301 19.409905 2.000000
MO| 229 0.714300 19.437086 2.000000
MO| 230 0.715764 19.476919 2.000000
MO| 231 0.717007 19.510749 2.000000
MO| 232 0.719120 19.568243 2.000000
MO| 233 0.719836 19.587729 2.000000
MO| 234 0.721694 19.638290 2.000000
MO| 235 0.724131 19.704610 2.000000
MO| 236 0.725610 19.744849 2.000000
MO| 237 0.726376 19.765706 2.000000
MO| 238 0.728132 19.813467 2.000000
MO| 239 0.728653 19.827645 2.000000
MO| 240 0.730083 19.866559 2.000000
MO| 241 0.730488 19.877592 2.000000
MO| 242 0.732438 19.930646 2.000000
MO| 243 0.735870 20.024044 2.000000
MO| 244 0.737437 20.066677 2.000000
MO| 245 0.740085 20.138740 2.000000
MO| 246 0.741952 20.189535 2.000000
MO| 247 0.744019 20.245789 2.000000
MO| 248 0.746336 20.308823 2.000000
MO| 249 0.748492 20.367508 2.000000
MO| 250 0.749674 20.399660 2.000000
MO| 251 0.750604 20.424980 2.000000
MO| 252 0.751203 20.441266 2.000000
MO| 253 0.753473 20.503049 2.000000
MO| 254 0.756650 20.589491 2.000000
MO| 255 0.758409 20.637370 2.000000
MO| 256 0.759952 20.679359 2.000000
MO| 257 0.760483 20.693807 2.000000
MO| 258 0.761940 20.733451 2.000000
MO| 259 0.764466 20.802180 2.000000
MO| 260 0.765372 20.826819 2.000000
MO| 261 0.765714 20.836131 2.000000
MO| 262 0.767820 20.893440 2.000000
MO| 263 0.768577 20.914056 2.000000
MO| 264 0.769922 20.950634 2.000000
MO| 265 0.770446 20.964905 2.000000
MO| 266 0.773841 21.057292 2.000000
MO| 267 0.775560 21.104056 2.000000
MO| 268 0.776001 21.116055 2.000000
MO| 269 0.776256 21.123007 2.000000
MO| 270 0.777526 21.157560 2.000000
MO| 271 0.780124 21.228258 2.000000
MO| 272 0.780350 21.234402 2.000000
MO| 273 0.780699 21.243895 2.000000
MO| 274 0.781581 21.267906 2.000000
MO| 275 0.783236 21.312948 2.000000
MO| 276 0.784544 21.348521 2.000000
MO| 277 0.787412 21.426575 2.000000
MO| 278 0.787804 21.437236 2.000000
MO| 279 0.788935 21.468023 2.000000
MO| 280 0.790597 21.513239 2.000000
MO| 281 0.790780 21.518223 2.000000
MO| 282 0.791475 21.537143 2.000000
MO| 283 0.793086 21.580961 2.000000
MO| 284 0.795160 21.637397 2.000000
MO| 285 0.795703 21.652189 2.000000
MO| 286 0.797436 21.699325 2.000000
MO| 287 0.798661 21.732678 2.000000
MO| 288 0.799338 21.751105 2.000000
MO| 289 0.800109 21.772080 2.000000
MO| 290 0.801122 21.799630 2.000000
MO| 291 0.803254 21.857640 2.000000
MO| 292 0.804226 21.884113 2.000000
MO| 293 0.805291 21.913071 2.000000
MO| 294 0.806834 21.955076 2.000000
MO| 295 0.807599 21.975886 2.000000
MO| 296 0.809651 22.031713 2.000000
MO| 297 0.810180 22.046122 2.000000
MO| 298 0.812267 22.102901 2.000000
MO| 299 0.813333 22.131928 2.000000
MO| 300 0.814809 22.172078 2.000000
MO| 301 0.815351 22.186830 2.000000
MO| 302 0.815944 22.202974 2.000000
MO| 303 0.816686 22.223147 2.000000
MO| 304 0.817740 22.251831 2.000000
MO| 305 0.818584 22.274806 2.000000
MO| 306 0.819904 22.310717 2.000000
MO| 307 0.820923 22.338460 2.000000
MO| 308 0.821680 22.359063 2.000000
MO| 309 0.822511 22.381654 2.000000
MO| 310 0.823648 22.412611 2.000000
MO| 311 0.824636 22.439476 2.000000
MO| 312 0.826025 22.477290 2.000000
MO| 313 0.827012 22.504128 2.000000
MO| 314 0.830050 22.586798 2.000000
MO| 315 0.830694 22.604341 2.000000
MO| 316 0.831950 22.638523 2.000000
MO| 317 0.833069 22.668974 2.000000
MO| 318 0.834346 22.703709 2.000000
MO| 319 0.834946 22.720033 2.000000
MO| 320 0.837206 22.781545 2.000000
MO| 321 0.837366 22.785886 2.000000
MO| 322 0.837460 22.788456 2.000000
MO| 323 0.838435 22.814973 2.000000
MO| 324 0.839089 22.832779 2.000000
MO| 325 0.839835 22.853077 2.000000
MO| 326 0.840923 22.882674 2.000000
MO| 327 0.843106 22.942082 2.000000
MO| 328 0.843702 22.958305 2.000000
MO| 329 0.844460 22.978919 2.000000
MO| 330 0.845866 23.017183 2.000000
MO| 331 0.848332 23.084281 2.000000
MO| 332 0.848643 23.092760 2.000000
MO| 333 0.849803 23.124326 2.000000
MO| 334 0.850976 23.156242 2.000000
MO| 335 0.852221 23.190117 2.000000
MO| 336 0.852736 23.204121 2.000000
MO| 337 0.854637 23.255845 2.000000
MO| 338 0.855044 23.266917 2.000000
MO| 339 0.856505 23.306696 2.000000
MO| 340 0.857186 23.325208 2.000000
MO| 341 0.858441 23.359365 2.000000
MO| 342 0.859875 23.398402 2.000000
MO| 343 0.860522 23.415986 2.000000
MO| 344 0.860766 23.422623 2.000000
MO| 345 0.861973 23.455486 2.000000
MO| 346 0.862930 23.481511 2.000000
MO| 347 0.863817 23.505652 2.000000
MO| 348 0.865125 23.541241 2.000000
MO| 349 0.866773 23.586100 2.000000
MO| 350 0.869731 23.666596 2.000000
MO| 351 0.870220 23.679889 2.000000
MO| 352 0.872020 23.728861 2.000000
MO| 353 0.872520 23.742465 2.000000
MO| 354 0.873012 23.755866 2.000000
MO| 355 0.874579 23.798504 2.000000
MO| 356 0.875179 23.814843 2.000000
MO| 357 0.876066 23.838959 2.000000
MO| 358 0.877342 23.873691 2.000000
MO| 359 0.877986 23.891221 2.000000
MO| 360 0.878932 23.916966 2.000000
MO| 361 0.880481 23.959107 2.000000
MO| 362 0.881485 23.986427 2.000000
MO| 363 0.881990 24.000181 2.000000
MO| 364 0.883494 24.041098 2.000000
MO| 365 0.884418 24.066237 2.000000
MO| 366 0.885787 24.103481 2.000000
MO| 367 0.886834 24.131986 2.000000
MO| 368 0.888670 24.181928 2.000000
MO| 369 0.889719 24.210495 2.000000
MO| 370 0.890730 24.238001 2.000000
MO| 371 0.891796 24.267009 2.000000
MO| 372 0.892407 24.283628 2.000000
MO| 373 0.894184 24.331988 2.000000
MO| 374 0.895805 24.376084 2.000000
MO| 375 0.896308 24.389785 2.000000
MO| 376 0.898591 24.451902 2.000000
MO| 377 0.898991 24.462801 2.000000
MO| 378 0.900220 24.496244 2.000000
MO| 379 0.900420 24.501672 2.000000
MO| 380 0.901046 24.518708 2.000000
MO| 381 0.903409 24.583013 2.000000
MO| 382 0.904161 24.603463 2.000000
MO| 383 0.906786 24.674890 2.000000
MO| 384 0.907236 24.687160 2.000000
MO| 385 0.909727 24.754937 2.000000
MO| 386 0.910045 24.763585 2.000000
MO| 387 0.912719 24.836345 2.000000
MO| 388 0.913355 24.853648 2.000000
MO| 389 0.914632 24.888404 2.000000
MO| 390 0.914840 24.894055 2.000000
MO| 391 0.916725 24.945362 2.000000
MO| 392 0.917933 24.978236 2.000000
MO| 393 0.919747 25.027581 2.000000
MO| 394 0.920556 25.049614 2.000000
MO| 395 0.922335 25.098009 2.000000
MO| 396 0.922772 25.109909 2.000000
MO| 397 0.924818 25.165590 2.000000
MO| 398 0.925901 25.195051 2.000000
MO| 399 0.928465 25.264828 2.000000
MO| 400 0.929441 25.291368 2.000000
MO| 401 0.931492 25.347193 2.000000
MO| 402 0.933229 25.394454 2.000000
MO| 403 0.934492 25.428817 2.000000
MO| 404 0.935784 25.463977 2.000000
MO| 405 0.936384 25.480291 2.000000
MO| 406 0.937927 25.522301 2.000000
MO| 407 0.938716 25.543755 2.000000
MO| 408 0.940835 25.601423 2.000000
MO| 409 0.941485 25.619098 2.000000
MO| 410 0.942148 25.637142 2.000000
MO| 411 0.943781 25.681600 2.000000
MO| 412 0.944795 25.709184 2.000000
MO| 413 0.946124 25.745334 2.000000
MO| 414 0.946902 25.766511 2.000000
MO| 415 0.948844 25.819370 2.000000
MO| 416 0.950445 25.862912 2.000000
MO| 417 0.951258 25.885051 2.000000
MO| 418 0.951696 25.896971 2.000000
MO| 419 0.952271 25.912622 2.000000
MO| 420 0.954468 25.972399 2.000000
MO| 421 0.956491 26.027435 2.000000
MO| 422 0.957526 26.055610 2.000000
MO| 423 0.958811 26.090585 2.000000
MO| 424 0.960325 26.131772 2.000000
MO| 425 0.960730 26.142803 2.000000
MO| 426 0.961503 26.163835 2.000000
MO| 427 0.962943 26.202999 2.000000
MO| 428 0.963805 26.226463 2.000000
MO| 429 0.965076 26.261061 2.000000
MO| 430 0.966189 26.291352 2.000000
MO| 431 0.966806 26.308141 2.000000
MO| 432 0.968140 26.344434 2.000000
MO| 433 0.969970 26.394223 2.000000
MO| 434 0.970610 26.411643 2.000000
MO| 435 0.971793 26.443836 2.000000
MO| 436 0.972787 26.470878 2.000000
MO| 437 0.973996 26.503782 2.000000
MO| 438 0.974345 26.513265 2.000000
MO| 439 0.975530 26.545529 2.000000
MO| 440 0.976292 26.566245 2.000000
MO| 441 0.977430 26.597216 2.000000
MO| 442 0.978269 26.620045 2.000000
MO| 443 0.978951 26.638620 2.000000
MO| 444 0.980179 26.672034 2.000000
MO| 445 0.981468 26.707091 2.000000
MO| 446 0.982158 26.725867 2.000000
MO| 447 0.983758 26.769418 2.000000
MO| 448 0.985183 26.808206 2.000000
MO| 449 0.986689 26.849160 2.000000
MO| 450 0.987618 26.874444 2.000000
MO| 451 0.988226 26.890995 2.000000
MO| 452 0.989208 26.917730 2.000000
MO| 453 0.989361 26.921878 2.000000
MO| 454 0.991864 26.990000 2.000000
MO| 455 0.993410 27.032066 2.000000
MO| 456 0.993940 27.046493 2.000000
MO| 457 0.994602 27.064490 2.000000
MO| 458 0.995263 27.082471 2.000000
MO| 459 0.996294 27.110529 2.000000
MO| 460 0.997235 27.136135 2.000000
MO| 461 0.998536 27.171549 2.000000
MO| 462 1.000239 27.217896 2.000000
MO| 463 1.000822 27.233743 2.000000
MO| 464 1.001783 27.259896 2.000000
MO| 465 1.002607 27.282311 2.000000
MO| 466 1.003658 27.310920 2.000000
MO| 467 1.005187 27.352528 2.000000
MO| 468 1.006777 27.395793 2.000000
MO| 469 1.008457 27.441507 2.000000
MO| 470 1.009535 27.470853 2.000000
MO| 471 1.010212 27.489259 2.000000
MO| 472 1.011394 27.521421 2.000000
MO| 473 1.011561 27.525966 2.000000
MO| 474 1.013620 27.582015 2.000000
MO| 475 1.014769 27.613260 2.000000
MO| 476 1.015651 27.637258 2.000000
MO| 477 1.015791 27.641076 2.000000
MO| 478 1.016551 27.661747 2.000000
MO| 479 1.018012 27.701514 2.000000
MO| 480 1.019511 27.742292 2.000000
MO| 481 1.020380 27.765964 2.000000
MO| 482 1.021128 27.786319 2.000000
MO| 483 1.023134 27.840896 2.000000
MO| 484 1.023440 27.849212 2.000000
MO| 485 1.024883 27.888485 2.000000
MO| 486 1.025865 27.915213 2.000000
MO| 487 1.026179 27.923750 2.000000
MO| 488 1.028105 27.976158 2.000000
MO| 489 1.029408 28.011614 2.000000
MO| 490 1.031365 28.064877 2.000000
MO| 491 1.032890 28.106362 2.000000
MO| 492 1.033460 28.121875 2.000000
MO| 493 1.035130 28.167316 2.000000
MO| 494 1.035624 28.180771 2.000000
MO| 495 1.037949 28.244032 2.000000
MO| 496 1.039578 28.288366 2.000000
MO| 497 1.040562 28.315119 2.000000
MO| 498 1.043614 28.398187 2.000000
MO| 499 1.044429 28.420354 2.000000
MO| 500 1.046758 28.483729 2.000000
MO| 501 1.047040 28.491410 2.000000
MO| 502 1.049453 28.557055 2.000000
MO| 503 1.049992 28.571748 2.000000
MO| 504 1.050980 28.598625 2.000000
MO| 505 1.053827 28.676094 2.000000
MO| 506 1.058407 28.800708 2.000000
MO| 507 1.060889 28.868245 2.000000
MO| 508 1.062556 28.913626 2.000000
MO| 509 1.066154 29.011533 2.000000
MO| 510 1.067946 29.060282 2.000000
MO| 511 1.069204 29.094521 2.000000
MO| 512 1.069626 29.106013 2.000000
MO| 513 1.071335 29.152518 2.000000
MO| 514 1.073324 29.206636 2.000000
MO| 515 1.073904 29.222401 2.000000
MO| 516 1.075201 29.257716 2.000000
MO| 517 1.082970 29.469114 2.000000
MO| 518 1.083891 29.494166 2.000000
MO| 519 1.089398 29.644036 2.000000
MO| 520 1.091197 29.692977 2.000000
MO| 521 1.103896 30.038549 2.000000
MO| 522 1.104066 30.043174 2.000000
MO| 523 1.108179 30.155089 2.000000
MO| 524 1.110380 30.214982 2.000000
MO| 525 1.111198 30.237248 2.000000
MO| 526 1.112267 30.266317 2.000000
MO| 527 1.115893 30.365003 2.000000
MO| 528 1.121615 30.520707 2.000000
MO| 529 1.130629 30.765991 2.000000
MO| 530 1.135816 30.907128 2.000000
MO| 531 1.138677 30.984972 2.000000
MO| 532 1.140958 31.047046 2.000000
MO| 533 1.145471 31.169846 2.000000
MO| 534 1.145705 31.176222 2.000000
MO| 535 1.147624 31.228429 2.000000
MO| 536 1.148787 31.260093 2.000000
MO| 537 1.151011 31.320605 2.000000
MO| 538 1.152023 31.348129 2.000000
MO| 539 1.159807 31.559961 2.000000
MO| 540 1.162419 31.631035 2.000000
MO| 541 1.163208 31.652504 2.000000
MO| 542 1.168040 31.783995 2.000000
MO| 543 1.171742 31.884732 2.000000
MO| 544 1.173940 31.944534 2.000000
MO| 545 1.175755 31.993923 2.000000
MO| 546 1.178390 32.065629 2.000000
MO| 547 1.180592 32.125546 2.000000
MO| 548 1.188704 32.346272 2.000000
MO| 549 1.192633 32.453193 2.000000
MO| 550 1.193431 32.474908 2.000000
MO| 551 1.195473 32.530469 2.000000
MO| 552 1.196865 32.568362 2.000000
MO| 553 1.199520 32.640605 2.000000
MO| 554 1.205328 32.798647 2.000000
MO| 555 1.205726 32.809482 2.000000
MO| 556 1.220852 33.221065 2.000000
MO| 557 1.227871 33.412079 2.000000
MO| 558 1.229821 33.465135 2.000000
MO| 559 1.238339 33.696922 2.000000
MO| 560 1.241343 33.778661 2.000000
MO| 561 1.242916 33.821454 2.000000
MO| 562 1.244497 33.864483 2.000000
MO| 563 1.248595 33.976005 2.000000
MO| 564 1.250816 34.036435 2.000000
MO| 565 1.253500 34.109457 2.000000
MO| 566 1.255333 34.159360 2.000000
MO| 567 1.256816 34.199710 2.000000
MO| 568 1.262198 34.346157 2.000000
MO| 569 1.269202 34.536753 2.000000
MO| 570 1.274594 34.683469 2.000000
MO| 571 1.276373 34.731864 2.000000
MO| 572 1.278265 34.783353 2.000000
MO| 573 1.291081 35.132097 2.000000
MO| 574 1.298907 35.345059 2.000000
MO| 575 1.309533 35.634212 2.000000
MO| 576 1.340815 36.485426 2.000000
MO| 577 1.342724 36.537376 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 1.342724 a.u. 36.537376 eV
2 OT LS 0.23E+00 9.8 -1322.3736418028
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 2
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 -0.705096 -19.186645 2.000000
MO| 2 -0.703596 -19.145829 2.000000
MO| 3 -0.702291 -19.110316 2.000000
MO| 4 -0.701300 -19.083347 2.000000
MO| 5 -0.700820 -19.070273 2.000000
MO| 6 -0.700600 -19.064293 2.000000
MO| 7 -0.699494 -19.034186 2.000000
MO| 8 -0.698995 -19.020633 2.000000
MO| 9 -0.698691 -19.012348 2.000000
MO| 10 -0.698503 -19.007228 2.000000
MO| 11 -0.697914 -18.991196 2.000000
MO| 12 -0.696990 -18.966067 2.000000
MO| 13 -0.696899 -18.963582 2.000000
MO| 14 -0.695768 -18.932811 2.000000
MO| 15 -0.694914 -18.909578 2.000000
MO| 16 -0.694120 -18.887977 2.000000
MO| 17 -0.693769 -18.878406 2.000000
MO| 18 -0.692914 -18.855144 2.000000
MO| 19 -0.692521 -18.844459 2.000000
MO| 20 -0.691072 -18.805021 2.000000
MO| 21 -0.690540 -18.790561 2.000000
MO| 22 -0.690099 -18.778539 2.000000
MO| 23 -0.689589 -18.764659 2.000000
MO| 24 -0.688550 -18.736410 2.000000
MO| 25 -0.688322 -18.730186 2.000000
MO| 26 -0.685920 -18.664841 2.000000
MO| 27 -0.684597 -18.628840 2.000000
MO| 28 -0.682209 -18.563855 2.000000
MO| 29 -0.681846 -18.553970 2.000000
MO| 30 -0.681130 -18.534489 2.000000
MO| 31 -0.680210 -18.509450 2.000000
MO| 32 -0.679362 -18.486386 2.000000
MO| 33 -0.678234 -18.455675 2.000000
MO| 34 -0.677122 -18.425421 2.000000
MO| 35 -0.675494 -18.381136 2.000000
MO| 36 -0.674246 -18.347161 2.000000
MO| 37 -0.671901 -18.283350 2.000000
MO| 38 -0.670633 -18.248841 2.000000
MO| 39 -0.669081 -18.206628 2.000000
MO| 40 -0.667615 -18.166727 2.000000
MO| 41 -0.665883 -18.119606 2.000000
MO| 42 -0.665000 -18.095568 2.000000
MO| 43 -0.663344 -18.050502 2.000000
MO| 44 -0.661562 -18.002007 2.000000
MO| 45 -0.658600 -17.921420 2.000000
MO| 46 -0.658355 -17.914762 2.000000
MO| 47 -0.656312 -17.859166 2.000000
MO| 48 -0.654947 -17.822025 2.000000
MO| 49 -0.653411 -17.780224 2.000000
MO| 50 -0.651226 -17.720765 2.000000
MO| 51 -0.649588 -17.676194 2.000000
MO| 52 -0.647078 -17.607890 2.000000
MO| 53 -0.645376 -17.561570 2.000000
MO| 54 -0.643760 -17.517590 2.000000
MO| 55 -0.641110 -17.445477 2.000000
MO| 56 -0.639693 -17.406920 2.000000
MO| 57 -0.637114 -17.336751 2.000000
MO| 58 -0.635545 -17.294050 2.000000
MO| 59 -0.632715 -17.217049 2.000000
MO| 60 -0.630996 -17.170274 2.000000
MO| 61 -0.629628 -17.133058 2.000000
MO| 62 -0.627107 -17.064440 2.000000
MO| 63 -0.624641 -16.997345 2.000000
MO| 64 -0.623168 -16.957271 2.000000
MO| 65 -0.619499 -16.857421 2.000000
MO| 66 -0.617922 -16.814503 2.000000
MO| 67 -0.615767 -16.755877 2.000000
MO| 68 -0.613022 -16.681183 2.000000
MO| 69 -0.611930 -16.651475 2.000000
MO| 70 -0.609530 -16.586163 2.000000
MO| 71 -0.605831 -16.485513 2.000000
MO| 72 -0.604212 -16.441440 2.000000
MO| 73 -0.601114 -16.357148 2.000000
MO| 74 -0.599193 -16.304873 2.000000
MO| 75 -0.597531 -16.259636 2.000000
MO| 76 -0.595527 -16.205104 2.000000
MO| 77 -0.591371 -16.092018 2.000000
MO| 78 -0.589646 -16.045077 2.000000
MO| 79 -0.587285 -15.980834 2.000000
MO| 80 -0.583511 -15.878134 2.000000
MO| 81 -0.581947 -15.835584 2.000000
MO| 82 -0.579701 -15.774461 2.000000
MO| 83 -0.576470 -15.686558 2.000000
MO| 84 -0.574904 -15.643947 2.000000
MO| 85 -0.570738 -15.530561 2.000000
MO| 86 -0.569214 -15.489097 2.000000
MO| 87 -0.567331 -15.437855 2.000000
MO| 88 -0.564399 -15.358081 2.000000
MO| 89 -0.561983 -15.292348 2.000000
MO| 90 -0.558093 -15.186470 2.000000
MO| 91 -0.556176 -15.134318 2.000000
MO| 92 -0.552992 -15.047691 2.000000
MO| 93 -0.552353 -15.030296 2.000000
MO| 94 -0.548570 -14.927350 2.000000
MO| 95 -0.546468 -14.870153 2.000000
MO| 96 -0.542662 -14.766590 2.000000
MO| 97 -0.540232 -14.700474 2.000000
MO| 98 -0.539509 -14.680789 2.000000
MO| 99 -0.533783 -14.524962 2.000000
MO| 100 -0.531749 -14.469636 2.000000
MO| 101 -0.531518 -14.463348 2.000000
MO| 102 -0.528943 -14.393268 2.000000
MO| 103 -0.526119 -14.316415 2.000000
MO| 104 -0.522248 -14.211096 2.000000
MO| 105 -0.521292 -14.185085 2.000000
MO| 106 -0.518872 -14.119218 2.000000
MO| 107 -0.517607 -14.084815 2.000000
MO| 108 -0.513915 -13.984332 2.000000
MO| 109 -0.510811 -13.899874 2.000000
MO| 110 -0.509829 -13.873140 2.000000
MO| 111 -0.506479 -13.781997 2.000000
MO| 112 -0.505269 -13.749081 2.000000
MO| 113 -0.502970 -13.686498 2.000000
MO| 114 -0.501940 -13.658480 2.000000
MO| 115 -0.499329 -13.587430 2.000000
MO| 116 -0.494131 -13.445985 2.000000
MO| 117 -0.492164 -13.392452 2.000000
MO| 118 -0.491330 -13.369756 2.000000
MO| 119 -0.490273 -13.341003 2.000000
MO| 120 -0.487879 -13.275862 2.000000
MO| 121 -0.486425 -13.236297 2.000000
MO| 122 -0.483018 -13.143599 2.000000
MO| 123 -0.482357 -13.125590 2.000000
MO| 124 -0.481321 -13.097420 2.000000
MO| 125 -0.477935 -13.005284 2.000000
MO| 126 -0.476146 -12.956584 2.000000
MO| 127 -0.474233 -12.904539 2.000000
MO| 128 -0.472588 -12.859767 2.000000
MO| 129 -0.472084 -12.846049 2.000000
MO| 130 -0.469964 -12.788371 2.000000
MO| 131 -0.468132 -12.738515 2.000000
MO| 132 -0.466490 -12.693829 2.000000
MO| 133 -0.464762 -12.646814 2.000000
MO| 134 -0.464050 -12.627431 2.000000
MO| 135 -0.460970 -12.543625 2.000000
MO| 136 -0.460501 -12.530871 2.000000
MO| 137 -0.459270 -12.497382 2.000000
MO| 138 -0.459197 -12.495391 2.000000
MO| 139 -0.457699 -12.454623 2.000000
MO| 140 -0.456292 -12.416346 2.000000
MO| 141 -0.456156 -12.412632 2.000000
MO| 142 -0.455819 -12.403465 2.000000
MO| 143 -0.455232 -12.387481 2.000000
MO| 144 -0.454521 -12.368157 2.000000
MO| 145 -0.454394 -12.364697 2.000000
MO| 146 -0.453079 -12.328894 2.000000
MO| 147 -0.452994 -12.326590 2.000000
MO| 148 -0.452257 -12.306534 2.000000
MO| 149 -0.451923 -12.297444 2.000000
MO| 150 -0.451338 -12.281533 2.000000
MO| 151 -0.450985 -12.271927 2.000000
MO| 152 -0.449817 -12.240148 2.000000
MO| 153 -0.449622 -12.234830 2.000000
MO| 154 -0.449352 -12.227483 2.000000
MO| 155 -0.449134 -12.221558 2.000000
MO| 156 -0.448542 -12.205439 2.000000
MO| 157 -0.448258 -12.197734 2.000000
MO| 158 -0.447608 -12.180020 2.000000
MO| 159 -0.447036 -12.164461 2.000000
MO| 160 -0.446377 -12.146528 2.000000
MO| 161 -0.445969 -12.135426 2.000000
MO| 162 -0.444583 -12.097706 2.000000
MO| 163 -0.444325 -12.090702 2.000000
MO| 164 -0.443698 -12.073634 2.000000
MO| 165 -0.442499 -12.041006 2.000000
MO| 166 -0.441500 -12.013816 2.000000
MO| 167 -0.440811 -11.995086 2.000000
MO| 168 -0.440095 -11.975580 2.000000
MO| 169 -0.439531 -11.960248 2.000000
MO| 170 -0.438157 -11.922856 2.000000
MO| 171 -0.437457 -11.903821 2.000000
MO| 172 -0.436263 -11.871321 2.000000
MO| 173 -0.435637 -11.854272 2.000000
MO| 174 -0.435386 -11.847452 2.000000
MO| 175 -0.434602 -11.826108 2.000000
MO| 176 -0.434374 -11.819915 2.000000
MO| 177 -0.432944 -11.781012 2.000000
MO| 178 -0.431933 -11.753483 2.000000
MO| 179 -0.429384 -11.684138 2.000000
MO| 180 -0.428959 -11.672569 2.000000
MO| 181 -0.427575 -11.634912 2.000000
MO| 182 -0.426938 -11.617580 2.000000
MO| 183 -0.425304 -11.573102 2.000000
MO| 184 -0.424607 -11.554152 2.000000
MO| 185 -0.424085 -11.539943 2.000000
MO| 186 -0.423314 -11.518955 2.000000
MO| 187 -0.422414 -11.494465 2.000000
MO| 188 -0.420072 -11.430748 2.000000
MO| 189 -0.418690 -11.393135 2.000000
MO| 190 -0.414866 -11.289069 2.000000
MO| 191 -0.413287 -11.246105 2.000000
MO| 192 -0.405745 -11.040878 2.000000
MO| 193 -0.361948 -9.849099 2.000000
MO| 194 -0.361535 -9.837868 2.000000
MO| 195 -0.359842 -9.791806 2.000000
MO| 196 -0.358979 -9.768310 2.000000
MO| 197 -0.357696 -9.733391 2.000000
MO| 198 -0.356734 -9.707235 2.000000
MO| 199 -0.355612 -9.676697 2.000000
MO| 200 -0.355315 -9.668620 2.000000
MO| 201 -0.354634 -9.650089 2.000000
MO| 202 -0.354111 -9.635851 2.000000
MO| 203 -0.353204 -9.611179 2.000000
MO| 204 -0.352878 -9.602312 2.000000
MO| 205 -0.350628 -9.541071 2.000000
MO| 206 -0.350387 -9.534503 2.000000
MO| 207 -0.349640 -9.514197 2.000000
MO| 208 -0.348900 -9.494064 2.000000
MO| 209 -0.348069 -9.471447 2.000000
MO| 210 -0.347328 -9.451274 2.000000
MO| 211 -0.346903 -9.439703 2.000000
MO| 212 -0.346230 -9.421406 2.000000
MO| 213 -0.345131 -9.391496 2.000000
MO| 214 -0.344880 -9.384665 2.000000
MO| 215 -0.343937 -9.359009 2.000000
MO| 216 -0.343576 -9.349174 2.000000
MO| 217 -0.343081 -9.335716 2.000000
MO| 218 -0.342657 -9.324165 2.000000
MO| 219 -0.342040 -9.307386 2.000000
MO| 220 -0.340988 -9.278762 2.000000
MO| 221 -0.340600 -9.268207 2.000000
MO| 222 -0.340080 -9.254051 2.000000
MO| 223 -0.338911 -9.222233 2.000000
MO| 224 -0.337748 -9.190595 2.000000
MO| 225 -0.337369 -9.180280 2.000000
MO| 226 -0.336452 -9.155316 2.000000
MO| 227 -0.336164 -9.147483 2.000000
MO| 228 -0.334889 -9.112782 2.000000
MO| 229 -0.334617 -9.105398 2.000000
MO| 230 -0.333574 -9.077011 2.000000
MO| 231 -0.333076 -9.063454 2.000000
MO| 232 -0.332365 -9.044099 2.000000
MO| 233 -0.331943 -9.032631 2.000000
MO| 234 -0.331694 -9.025840 2.000000
MO| 235 -0.331170 -9.011599 2.000000
MO| 236 -0.330234 -8.986134 2.000000
MO| 237 -0.329205 -8.958125 2.000000
MO| 238 -0.328820 -8.947643 2.000000
MO| 239 -0.326178 -8.875757 2.000000
MO| 240 -0.325816 -8.865904 2.000000
MO| 241 -0.325194 -8.848970 2.000000
MO| 242 -0.324644 -8.834007 2.000000
MO| 243 -0.323953 -8.815216 2.000000
MO| 244 -0.323104 -8.792117 2.000000
MO| 245 -0.322551 -8.777051 2.000000
MO| 246 -0.321655 -8.752673 2.000000
MO| 247 -0.320275 -8.715131 2.000000
MO| 248 -0.319025 -8.681099 2.000000
MO| 249 -0.318031 -8.654054 2.000000
MO| 250 -0.317138 -8.629767 2.000000
MO| 251 -0.315759 -8.592241 2.000000
MO| 252 -0.315435 -8.583415 2.000000
MO| 253 -0.313862 -8.540617 2.000000
MO| 254 -0.313475 -8.530099 2.000000
MO| 255 -0.313085 -8.519473 2.000000
MO| 256 -0.311534 -8.477282 2.000000
MO| 257 -0.311277 -8.470268 2.000000
MO| 258 -0.310688 -8.454238 2.000000
MO| 259 -0.310304 -8.443800 2.000000
MO| 260 -0.309462 -8.420886 2.000000
MO| 261 -0.308973 -8.407583 2.000000
MO| 262 -0.307865 -8.377428 2.000000
MO| 263 -0.307775 -8.374987 2.000000
MO| 264 -0.306714 -8.346124 2.000000
MO| 265 -0.306257 -8.333683 2.000000
MO| 266 -0.305469 -8.312229 2.000000
MO| 267 -0.304946 -8.298008 2.000000
MO| 268 -0.303865 -8.268589 2.000000
MO| 269 -0.303306 -8.253370 2.000000
MO| 270 -0.302828 -8.240358 2.000000
MO| 271 -0.301716 -8.210098 2.000000
MO| 272 -0.301239 -8.197126 2.000000
MO| 273 -0.300805 -8.185324 2.000000
MO| 274 -0.300276 -8.170912 2.000000
MO| 275 -0.299841 -8.159101 2.000000
MO| 276 -0.299501 -8.149841 2.000000
MO| 277 -0.299264 -8.143380 2.000000
MO| 278 -0.298756 -8.129574 2.000000
MO| 279 -0.297516 -8.095834 2.000000
MO| 280 -0.297279 -8.089379 2.000000
MO| 281 -0.296342 -8.063880 2.000000
MO| 282 -0.295869 -8.050997 2.000000
MO| 283 -0.295362 -8.037220 2.000000
MO| 284 -0.293852 -7.996118 2.000000
MO| 285 -0.293579 -7.988688 2.000000
MO| 286 -0.293339 -7.982165 2.000000
MO| 287 -0.292265 -7.952940 2.000000
MO| 288 -0.291994 -7.945565 2.000000
MO| 289 -0.291799 -7.940247 2.000000
MO| 290 -0.291014 -7.918903 2.000000
MO| 291 -0.290943 -7.916953 2.000000
MO| 292 -0.289914 -7.888956 2.000000
MO| 293 -0.289611 -7.880726 2.000000
MO| 294 -0.288524 -7.851133 2.000000
MO| 295 -0.287645 -7.827206 2.000000
MO| 296 -0.287099 -7.812348 2.000000
MO| 297 -0.286604 -7.798899 2.000000
MO| 298 -0.285857 -7.778556 2.000000
MO| 299 -0.285527 -7.769589 2.000000
MO| 300 -0.284494 -7.741472 2.000000
MO| 301 -0.282711 -7.692965 2.000000
MO| 302 -0.282607 -7.690114 2.000000
MO| 303 -0.282426 -7.685203 2.000000
MO| 304 -0.282060 -7.675237 2.000000
MO| 305 -0.281009 -7.646631 2.000000
MO| 306 -0.280823 -7.641573 2.000000
MO| 307 -0.280169 -7.623790 2.000000
MO| 308 -0.279281 -7.599635 2.000000
MO| 309 -0.278615 -7.581511 2.000000
MO| 310 -0.278249 -7.571540 2.000000
MO| 311 -0.276903 -7.534907 2.000000
MO| 312 -0.276691 -7.529157 2.000000
MO| 313 -0.276099 -7.513049 2.000000
MO| 314 -0.275704 -7.502289 2.000000
MO| 315 -0.275159 -7.487445 2.000000
MO| 316 -0.274210 -7.461622 2.000000
MO| 317 -0.273812 -7.450790 2.000000
MO| 318 -0.273705 -7.447896 2.000000
MO| 319 -0.273076 -7.430768 2.000000
MO| 320 -0.272608 -7.418032 2.000000
MO| 321 -0.270901 -7.371603 2.000000
MO| 322 -0.270789 -7.368553 2.000000
MO| 323 -0.269957 -7.345893 2.000000
MO| 324 -0.269260 -7.326946 2.000000
MO| 325 -0.268660 -7.310619 2.000000
MO| 326 -0.268075 -7.294701 2.000000
MO| 327 -0.267731 -7.285318 2.000000
MO| 328 -0.266874 -7.262014 2.000000
MO| 329 -0.266645 -7.255766 2.000000
MO| 330 -0.265255 -7.217956 2.000000
MO| 331 -0.264671 -7.202071 2.000000
MO| 332 -0.262829 -7.151952 2.000000
MO| 333 -0.262203 -7.134916 2.000000
MO| 334 -0.261936 -7.127629 2.000000
MO| 335 -0.261906 -7.126824 2.000000
MO| 336 -0.261136 -7.105861 2.000000
MO| 337 -0.259957 -7.073782 2.000000
MO| 338 -0.259544 -7.062555 2.000000
MO| 339 -0.258336 -7.029667 2.000000
MO| 340 -0.257305 -7.001613 2.000000
MO| 341 -0.256874 -6.989889 2.000000
MO| 342 -0.256011 -6.966401 2.000000
MO| 343 -0.255742 -6.959101 2.000000
MO| 344 -0.254824 -6.934101 2.000000
MO| 345 -0.254161 -6.916084 2.000000
MO| 346 -0.253260 -6.891552 2.000000
MO| 347 -0.253116 -6.887623 2.000000
MO| 348 -0.252539 -6.871926 2.000000
MO| 349 -0.251686 -6.848724 2.000000
MO| 350 -0.251161 -6.834440 2.000000
MO| 351 -0.250925 -6.828015 2.000000
MO| 352 -0.250217 -6.808740 2.000000
MO| 353 -0.249174 -6.780368 2.000000
MO| 354 -0.248647 -6.766018 2.000000
MO| 355 -0.248154 -6.752607 2.000000
MO| 356 -0.247051 -6.722588 2.000000
MO| 357 -0.246172 -6.698692 2.000000
MO| 358 -0.245992 -6.693789 2.000000
MO| 359 -0.245386 -6.677294 2.000000
MO| 360 -0.244766 -6.660432 2.000000
MO| 361 -0.243990 -6.639312 2.000000
MO| 362 -0.243567 -6.627788 2.000000
MO| 363 -0.243199 -6.617784 2.000000
MO| 364 -0.242756 -6.605722 2.000000
MO| 365 -0.241176 -6.562741 2.000000
MO| 366 -0.240670 -6.548968 2.000000
MO| 367 -0.240375 -6.540945 2.000000
MO| 368 -0.239506 -6.517302 2.000000
MO| 369 -0.239105 -6.506367 2.000000
MO| 370 -0.238489 -6.489622 2.000000
MO| 371 -0.237614 -6.465794 2.000000
MO| 372 -0.237344 -6.458468 2.000000
MO| 373 -0.236892 -6.446171 2.000000
MO| 374 -0.236598 -6.438166 2.000000
MO| 375 -0.235614 -6.411383 2.000000
MO| 376 -0.235425 -6.406232 2.000000
MO| 377 -0.234413 -6.378691 2.000000
MO| 378 -0.233501 -6.353898 2.000000
MO| 379 -0.233002 -6.340303 2.000000
MO| 380 -0.232459 -6.325524 2.000000
MO| 381 -0.231814 -6.307970 2.000000
MO| 382 -0.230351 -6.268169 2.000000
MO| 383 -0.230169 -6.263214 2.000000
MO| 384 -0.229568 -6.246874 2.000000
MO| 385 -0.229301 -6.239586 2.000000
MO| 386 -0.228552 -6.219205 2.000000
MO| 387 -0.227700 -6.196028 2.000000
MO| 388 -0.227121 -6.180285 2.000000
MO| 389 -0.226858 -6.173116 2.000000
MO| 390 -0.226349 -6.159278 2.000000
MO| 391 -0.226148 -6.153807 2.000000
MO| 392 -0.225663 -6.140605 2.000000
MO| 393 -0.225006 -6.122731 2.000000
MO| 394 -0.224192 -6.100586 2.000000
MO| 395 -0.223947 -6.093900 2.000000
MO| 396 -0.223145 -6.072084 2.000000
MO| 397 -0.222576 -6.056611 2.000000
MO| 398 -0.222361 -6.050762 2.000000
MO| 399 -0.221573 -6.029300 2.000000
MO| 400 -0.221142 -6.017571 2.000000
MO| 401 -0.220159 -5.990844 2.000000
MO| 402 -0.219519 -5.973420 2.000000
MO| 403 -0.219418 -5.970678 2.000000
MO| 404 -0.218815 -5.954248 2.000000
MO| 405 -0.217991 -5.931843 2.000000
MO| 406 -0.217417 -5.916229 2.000000
MO| 407 -0.216739 -5.897781 2.000000
MO| 408 -0.216179 -5.882516 2.000000
MO| 409 -0.215967 -5.876772 2.000000
MO| 410 -0.215383 -5.860867 2.000000
MO| 411 -0.214867 -5.846826 2.000000
MO| 412 -0.214090 -5.825685 2.000000
MO| 413 -0.213737 -5.816070 2.000000
MO| 414 -0.213341 -5.805295 2.000000
MO| 415 -0.212616 -5.785566 2.000000
MO| 416 -0.212208 -5.774473 2.000000
MO| 417 -0.211775 -5.762699 2.000000
MO| 418 -0.211301 -5.749799 2.000000
MO| 419 -0.210985 -5.741181 2.000000
MO| 420 -0.210692 -5.733217 2.000000
MO| 421 -0.209869 -5.710813 2.000000
MO| 422 -0.209220 -5.693162 2.000000
MO| 423 -0.208691 -5.678781 2.000000
MO| 424 -0.208290 -5.667869 2.000000
MO| 425 -0.208131 -5.663520 2.000000
MO| 426 -0.207283 -5.640459 2.000000
MO| 427 -0.206264 -5.612734 2.000000
MO| 428 -0.205941 -5.603936 2.000000
MO| 429 -0.205898 -5.602769 2.000000
MO| 430 -0.205112 -5.581385 2.000000
MO| 431 -0.204736 -5.571154 2.000000
MO| 432 -0.204461 -5.563657 2.000000
MO| 433 -0.204186 -5.556175 2.000000
MO| 434 -0.203608 -5.540464 2.000000
MO| 435 -0.203330 -5.532903 2.000000
MO| 436 -0.203225 -5.530042 2.000000
MO| 437 -0.202838 -5.519508 2.000000
MO| 438 -0.202272 -5.504102 2.000000
MO| 439 -0.201812 -5.491579 2.000000
MO| 440 -0.201620 -5.486348 2.000000
MO| 441 -0.201463 -5.482091 2.000000
MO| 442 -0.201143 -5.473370 2.000000
MO| 443 -0.200625 -5.459273 2.000000
MO| 444 -0.200099 -5.444978 2.000000
MO| 445 -0.199728 -5.434872 2.000000
MO| 446 -0.199139 -5.418858 2.000000
MO| 447 -0.198995 -5.414940 2.000000
MO| 448 -0.198448 -5.400039 2.000000
MO| 449 -0.197920 -5.385691 2.000000
MO| 450 -0.197448 -5.372847 2.000000
MO| 451 -0.197392 -5.371296 2.000000
MO| 452 -0.197028 -5.361401 2.000000
MO| 453 -0.196807 -5.355381 2.000000
MO| 454 -0.196042 -5.334586 2.000000
MO| 455 -0.195640 -5.323630 2.000000
MO| 456 -0.195072 -5.308187 2.000000
MO| 457 -0.194883 -5.303027 2.000000
MO| 458 -0.194812 -5.301092 2.000000
MO| 459 -0.194427 -5.290637 2.000000
MO| 460 -0.193875 -5.275615 2.000000
MO| 461 -0.193442 -5.263828 2.000000
MO| 462 -0.193346 -5.261206 2.000000
MO| 463 -0.192786 -5.245972 2.000000
MO| 464 -0.192549 -5.239513 2.000000
MO| 465 -0.192356 -5.234274 2.000000
MO| 466 -0.191784 -5.218701 2.000000
MO| 467 -0.191211 -5.203115 2.000000
MO| 468 -0.190948 -5.195950 2.000000
MO| 469 -0.190658 -5.188068 2.000000
MO| 470 -0.190546 -5.185014 2.000000
MO| 471 -0.190128 -5.173637 2.000000
MO| 472 -0.189751 -5.163381 2.000000
MO| 473 -0.189395 -5.153714 2.000000
MO| 474 -0.189234 -5.149313 2.000000
MO| 475 -0.188540 -5.130435 2.000000
MO| 476 -0.188385 -5.126219 2.000000
MO| 477 -0.187786 -5.109905 2.000000
MO| 478 -0.187748 -5.108891 2.000000
MO| 479 -0.187483 -5.101669 2.000000
MO| 480 -0.187118 -5.091729 2.000000
MO| 481 -0.186800 -5.083079 2.000000
MO| 482 -0.186219 -5.067271 2.000000
MO| 483 -0.185740 -5.054241 2.000000
MO| 484 -0.185396 -5.044876 2.000000
MO| 485 -0.185221 -5.040125 2.000000
MO| 486 -0.184948 -5.032688 2.000000
MO| 487 -0.184829 -5.029458 2.000000
MO| 488 -0.184516 -5.020924 2.000000
MO| 489 -0.184001 -5.006924 2.000000
MO| 490 -0.183670 -4.997917 2.000000
MO| 491 -0.183531 -4.994140 2.000000
MO| 492 -0.182937 -4.977980 2.000000
MO| 493 -0.182829 -4.975018 2.000000
MO| 494 -0.182464 -4.965103 2.000000
MO| 495 -0.182426 -4.964073 2.000000
MO| 496 -0.182357 -4.962185 2.000000
MO| 497 -0.181682 -4.943819 2.000000
MO| 498 -0.181411 -4.936457 2.000000
MO| 499 -0.181160 -4.929611 2.000000
MO| 500 -0.180694 -4.916922 2.000000
MO| 501 -0.180422 -4.909532 2.000000
MO| 502 -0.179929 -4.896106 2.000000
MO| 503 -0.179690 -4.889606 2.000000
MO| 504 -0.179120 -4.874103 2.000000
MO| 505 -0.178989 -4.870526 2.000000
MO| 506 -0.178111 -4.846648 2.000000
MO| 507 -0.178049 -4.844964 2.000000
MO| 508 -0.177880 -4.840355 2.000000
MO| 509 -0.177184 -4.821423 2.000000
MO| 510 -0.177168 -4.820997 2.000000
MO| 511 -0.176892 -4.813473 2.000000
MO| 512 -0.176571 -4.804734 2.000000
MO| 513 -0.176183 -4.794192 2.000000
MO| 514 -0.175748 -4.782359 2.000000
MO| 515 -0.175402 -4.772924 2.000000
MO| 516 -0.175380 -4.772338 2.000000
MO| 517 -0.174961 -4.760941 2.000000
MO| 518 -0.174441 -4.746789 2.000000
MO| 519 -0.174199 -4.740206 2.000000
MO| 520 -0.173993 -4.734589 2.000000
MO| 521 -0.173615 -4.724304 2.000000
MO| 522 -0.173336 -4.716700 2.000000
MO| 523 -0.173083 -4.709833 2.000000
MO| 524 -0.172315 -4.688924 2.000000
MO| 525 -0.171959 -4.679253 2.000000
MO| 526 -0.171551 -4.668134 2.000000
MO| 527 -0.171035 -4.654112 2.000000
MO| 528 -0.170751 -4.646362 2.000000
MO| 529 -0.170519 -4.640051 2.000000
MO| 530 -0.170080 -4.628108 2.000000
MO| 531 -0.170021 -4.626514 2.000000
MO| 532 -0.169483 -4.611877 2.000000
MO| 533 -0.169020 -4.599280 2.000000
MO| 534 -0.168772 -4.592519 2.000000
MO| 535 -0.168365 -4.581448 2.000000
MO| 536 -0.168022 -4.572104 2.000000
MO| 537 -0.167895 -4.568647 2.000000
MO| 538 -0.167335 -4.553427 2.000000
MO| 539 -0.166854 -4.540318 2.000000
MO| 540 -0.166556 -4.532213 2.000000
MO| 541 -0.166350 -4.526623 2.000000
MO| 542 -0.165915 -4.514786 2.000000
MO| 543 -0.165071 -4.491823 2.000000
MO| 544 -0.164763 -4.483429 2.000000
MO| 545 -0.164672 -4.480956 2.000000
MO| 546 -0.163746 -4.455748 2.000000
MO| 547 -0.163562 -4.450759 2.000000
MO| 548 -0.163182 -4.440400 2.000000
MO| 549 -0.163058 -4.437027 2.000000
MO| 550 -0.162900 -4.432726 2.000000
MO| 551 -0.161689 -4.399772 2.000000
MO| 552 -0.161169 -4.385629 2.000000
MO| 553 -0.160957 -4.379867 2.000000
MO| 554 -0.160089 -4.356234 2.000000
MO| 555 -0.159826 -4.349094 2.000000
MO| 556 -0.159271 -4.333976 2.000000
MO| 557 -0.158826 -4.321884 2.000000
MO| 558 -0.158088 -4.301781 2.000000
MO| 559 -0.157449 -4.284400 2.000000
MO| 560 -0.156869 -4.268623 2.000000
MO| 561 -0.156387 -4.255517 2.000000
MO| 562 -0.155842 -4.240671 2.000000
MO| 563 -0.155522 -4.231966 2.000000
MO| 564 -0.154819 -4.212835 2.000000
MO| 565 -0.154339 -4.199772 2.000000
MO| 566 -0.153695 -4.182240 2.000000
MO| 567 -0.152682 -4.154675 2.000000
MO| 568 -0.152229 -4.142357 2.000000
MO| 569 -0.152195 -4.141439 2.000000
MO| 570 -0.151636 -4.126237 2.000000
MO| 571 -0.151353 -4.118511 2.000000
MO| 572 -0.150165 -4.086194 2.000000
MO| 573 -0.149428 -4.066138 2.000000
MO| 574 -0.145730 -3.965515 2.000000
MO| 575 -0.143106 -3.894112 2.000000
MO| 576 -0.142096 -3.866639 2.000000
MO| 577 -0.141291 -3.844729 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): -0.141291 a.u. -3.844729 eV
3 OT CG 0.23E+00 10.6 0.00007941 -1322.3824208974 -6.84E-02
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 3
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.363125 9.881134 2.000000
MO| 2 0.377639 10.276074 2.000000
MO| 3 0.380399 10.351183 2.000000
MO| 4 0.381578 10.383254 2.000000
MO| 5 0.384898 10.473619 2.000000
MO| 6 0.386195 10.508905 2.000000
MO| 7 0.389379 10.595531 2.000000
MO| 8 0.394636 10.738581 2.000000
MO| 9 0.396319 10.784394 2.000000
MO| 10 0.396825 10.798170 2.000000
MO| 11 0.399017 10.857813 2.000000
MO| 12 0.399861 10.880759 2.000000
MO| 13 0.401793 10.933342 2.000000
MO| 14 0.403334 10.975286 2.000000
MO| 15 0.404742 11.013601 2.000000
MO| 16 0.406755 11.068370 2.000000
MO| 17 0.407972 11.101488 2.000000
MO| 18 0.409845 11.152462 2.000000
MO| 19 0.411774 11.204945 2.000000
MO| 20 0.412934 11.236506 2.000000
MO| 21 0.415287 11.300542 2.000000
MO| 22 0.416944 11.345623 2.000000
MO| 23 0.418190 11.379540 2.000000
MO| 24 0.419268 11.408849 2.000000
MO| 25 0.421841 11.478884 2.000000
MO| 26 0.422898 11.507628 2.000000
MO| 27 0.427014 11.619649 2.000000
MO| 28 0.428257 11.653453 2.000000
MO| 29 0.430207 11.706528 2.000000
MO| 30 0.431724 11.747801 2.000000
MO| 31 0.433455 11.794902 2.000000
MO| 32 0.435283 11.844651 2.000000
MO| 33 0.440230 11.979260 2.000000
MO| 34 0.443162 12.059060 2.000000
MO| 35 0.444514 12.095852 2.000000
MO| 36 0.447694 12.182365 2.000000
MO| 37 0.452318 12.308206 2.000000
MO| 38 0.452464 12.312162 2.000000
MO| 39 0.454129 12.357491 2.000000
MO| 40 0.457048 12.436900 2.000000
MO| 41 0.459173 12.494743 2.000000
MO| 42 0.462720 12.591252 2.000000
MO| 43 0.463645 12.616433 2.000000
MO| 44 0.465602 12.669670 2.000000
MO| 45 0.467126 12.711151 2.000000
MO| 46 0.469298 12.770238 2.000000
MO| 47 0.474285 12.905952 2.000000
MO| 48 0.477065 12.981601 2.000000
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MO| 519 1.088938 29.631507 2.000000
MO| 520 1.090851 29.683565 2.000000
MO| 521 1.103533 30.028662 2.000000
MO| 522 1.103721 30.033768 2.000000
MO| 523 1.107712 30.142380 2.000000
MO| 524 1.109913 30.202275 2.000000
MO| 525 1.110716 30.224106 2.000000
MO| 526 1.112190 30.264224 2.000000
MO| 527 1.115311 30.349148 2.000000
MO| 528 1.120963 30.502951 2.000000
MO| 529 1.129937 30.747146 2.000000
MO| 530 1.135114 30.888035 2.000000
MO| 531 1.137941 30.964949 2.000000
MO| 532 1.139928 31.019013 2.000000
MO| 533 1.144654 31.147612 2.000000
MO| 534 1.144899 31.154283 2.000000
MO| 535 1.146853 31.207468 2.000000
MO| 536 1.147876 31.235282 2.000000
MO| 537 1.149955 31.291868 2.000000
MO| 538 1.151418 31.331680 2.000000
MO| 539 1.159055 31.539479 2.000000
MO| 540 1.161869 31.616072 2.000000
MO| 541 1.162595 31.635812 2.000000
MO| 542 1.167470 31.768484 2.000000
MO| 543 1.170882 31.861322 2.000000
MO| 544 1.173489 31.932262 2.000000
MO| 545 1.175180 31.978280 2.000000
MO| 546 1.177889 32.051998 2.000000
MO| 547 1.179674 32.100573 2.000000
MO| 548 1.187915 32.324814 2.000000
MO| 549 1.192130 32.439519 2.000000
MO| 550 1.192514 32.449953 2.000000
MO| 551 1.194615 32.507115 2.000000
MO| 552 1.195928 32.542855 2.000000
MO| 553 1.198926 32.624440 2.000000
MO| 554 1.204226 32.768658 2.000000
MO| 555 1.204721 32.782125 2.000000
MO| 556 1.219407 33.181750 2.000000
MO| 557 1.226568 33.376602 2.000000
MO| 558 1.228207 33.421212 2.000000
MO| 559 1.236954 33.659218 2.000000
MO| 560 1.239705 33.734075 2.000000
MO| 561 1.241509 33.783166 2.000000
MO| 562 1.243012 33.824067 2.000000
MO| 563 1.247223 33.938663 2.000000
MO| 564 1.249448 33.999198 2.000000
MO| 565 1.252023 34.069274 2.000000
MO| 566 1.253636 34.113175 2.000000
MO| 567 1.254839 34.145917 2.000000
MO| 568 1.260269 34.293654 2.000000
MO| 569 1.267234 34.483197 2.000000
MO| 570 1.272726 34.632641 2.000000
MO| 571 1.274667 34.685441 2.000000
MO| 572 1.276166 34.726256 2.000000
MO| 573 1.289203 35.080986 2.000000
MO| 574 1.296568 35.281422 2.000000
MO| 575 1.307173 35.569986 2.000000
MO| 576 1.337809 36.403630 2.000000
MO| 577 1.339514 36.450029 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 1.339514 a.u. 36.450029 eV
4 OT LS 0.11E+00 9.7 -1322.3822263112
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 4
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 -0.703852 -19.152788 2.000000
MO| 2 -0.702296 -19.110438 2.000000
MO| 3 -0.701034 -19.076100 2.000000
MO| 4 -0.700084 -19.050243 2.000000
MO| 5 -0.699597 -19.036989 2.000000
MO| 6 -0.699431 -19.032499 2.000000
MO| 7 -0.698392 -19.004212 2.000000
MO| 8 -0.697855 -18.989607 2.000000
MO| 9 -0.697463 -18.978929 2.000000
MO| 10 -0.697290 -18.974223 2.000000
MO| 11 -0.696618 -18.955949 2.000000
MO| 12 -0.695725 -18.931646 2.000000
MO| 13 -0.695608 -18.928447 2.000000
MO| 14 -0.694632 -18.901911 2.000000
MO| 15 -0.693614 -18.874191 2.000000
MO| 16 -0.692937 -18.855766 2.000000
MO| 17 -0.692555 -18.845383 2.000000
MO| 18 -0.691811 -18.825141 2.000000
MO| 19 -0.691294 -18.811076 2.000000
MO| 20 -0.689801 -18.770429 2.000000
MO| 21 -0.689287 -18.756447 2.000000
MO| 22 -0.688830 -18.744024 2.000000
MO| 23 -0.688327 -18.730329 2.000000
MO| 24 -0.687302 -18.702440 2.000000
MO| 25 -0.687083 -18.696486 2.000000
MO| 26 -0.684631 -18.629753 2.000000
MO| 27 -0.683384 -18.595813 2.000000
MO| 28 -0.680967 -18.530042 2.000000
MO| 29 -0.680565 -18.519110 2.000000
MO| 30 -0.679881 -18.500493 2.000000
MO| 31 -0.678911 -18.474097 2.000000
MO| 32 -0.678097 -18.451956 2.000000
MO| 33 -0.676972 -18.421341 2.000000
MO| 34 -0.675897 -18.392100 2.000000
MO| 35 -0.674277 -18.348006 2.000000
MO| 36 -0.672965 -18.312319 2.000000
MO| 37 -0.670706 -18.250829 2.000000
MO| 38 -0.669313 -18.212938 2.000000
MO| 39 -0.667804 -18.171869 2.000000
MO| 40 -0.666387 -18.133303 2.000000
MO| 41 -0.664638 -18.085708 2.000000
MO| 42 -0.663787 -18.062549 2.000000
MO| 43 -0.662052 -18.015343 2.000000
MO| 44 -0.660359 -17.969289 2.000000
MO| 45 -0.657357 -17.887581 2.000000
MO| 46 -0.657086 -17.880227 2.000000
MO| 47 -0.655068 -17.825298 2.000000
MO| 48 -0.653686 -17.787695 2.000000
MO| 49 -0.652200 -17.747266 2.000000
MO| 50 -0.649972 -17.686647 2.000000
MO| 51 -0.648373 -17.643123 2.000000
MO| 52 -0.645840 -17.574205 2.000000
MO| 53 -0.644168 -17.528690 2.000000
MO| 54 -0.642539 -17.484376 2.000000
MO| 55 -0.639853 -17.411283 2.000000
MO| 56 -0.638508 -17.374695 2.000000
MO| 57 -0.635877 -17.303105 2.000000
MO| 58 -0.634322 -17.260788 2.000000
MO| 59 -0.631486 -17.183597 2.000000
MO| 60 -0.629798 -17.137672 2.000000
MO| 61 -0.628437 -17.100651 2.000000
MO| 62 -0.625887 -17.031247 2.000000
MO| 63 -0.623437 -16.964585 2.000000
MO| 64 -0.621979 -16.924900 2.000000
MO| 65 -0.618256 -16.823614 2.000000
MO| 66 -0.616732 -16.782127 2.000000
MO| 67 -0.614518 -16.721882 2.000000
MO| 68 -0.611832 -16.648806 2.000000
MO| 69 -0.610723 -16.618621 2.000000
MO| 70 -0.608338 -16.553709 2.000000
MO| 71 -0.604640 -16.453092 2.000000
MO| 72 -0.603031 -16.409320 2.000000
MO| 73 -0.599892 -16.323889 2.000000
MO| 74 -0.598015 -16.272807 2.000000
MO| 75 -0.596327 -16.226892 2.000000
MO| 76 -0.594383 -16.173997 2.000000
MO| 77 -0.590153 -16.058881 2.000000
MO| 78 -0.588509 -16.014142 2.000000
MO| 79 -0.586068 -15.947721 2.000000
MO| 80 -0.582339 -15.846239 2.000000
MO| 81 -0.580798 -15.804320 2.000000
MO| 82 -0.578528 -15.742548 2.000000
MO| 83 -0.575293 -15.654516 2.000000
MO| 84 -0.573739 -15.612221 2.000000
MO| 85 -0.569575 -15.498920 2.000000
MO| 86 -0.568066 -15.457873 2.000000
MO| 87 -0.566208 -15.407301 2.000000
MO| 88 -0.563232 -15.326321 2.000000
MO| 89 -0.560859 -15.261760 2.000000
MO| 90 -0.556975 -15.156051 2.000000
MO| 91 -0.555040 -15.103417 2.000000
MO| 92 -0.551893 -15.017784 2.000000
MO| 93 -0.551255 -15.000407 2.000000
MO| 94 -0.547484 -14.897796 2.000000
MO| 95 -0.545352 -14.839773 2.000000
MO| 96 -0.541599 -14.737661 2.000000
MO| 97 -0.539140 -14.670747 2.000000
MO| 98 -0.538425 -14.651286 2.000000
MO| 99 -0.532678 -14.494918 2.000000
MO| 100 -0.530716 -14.441517 2.000000
MO| 101 -0.530440 -14.433994 2.000000
MO| 102 -0.527873 -14.364148 2.000000
MO| 103 -0.525046 -14.287229 2.000000
MO| 104 -0.521198 -14.182531 2.000000
MO| 105 -0.520291 -14.157839 2.000000
MO| 106 -0.517855 -14.091555 2.000000
MO| 107 -0.516599 -14.057378 2.000000
MO| 108 -0.512904 -13.956833 2.000000
MO| 109 -0.509771 -13.871563 2.000000
MO| 110 -0.508795 -13.845027 2.000000
MO| 111 -0.505500 -13.755360 2.000000
MO| 112 -0.504250 -13.721352 2.000000
MO| 113 -0.501963 -13.659121 2.000000
MO| 114 -0.500991 -13.632648 2.000000
MO| 115 -0.498335 -13.560385 2.000000
MO| 116 -0.493227 -13.421401 2.000000
MO| 117 -0.491244 -13.367422 2.000000
MO| 118 -0.490399 -13.344430 2.000000
MO| 119 -0.489307 -13.314712 2.000000
MO| 120 -0.486919 -13.249733 2.000000
MO| 121 -0.485463 -13.210113 2.000000
MO| 122 -0.482148 -13.119916 2.000000
MO| 123 -0.481447 -13.100843 2.000000
MO| 124 -0.480410 -13.072611 2.000000
MO| 125 -0.477075 -12.981873 2.000000
MO| 126 -0.475273 -12.932826 2.000000
MO| 127 -0.473274 -12.878448 2.000000
MO| 128 -0.471779 -12.837765 2.000000
MO| 129 -0.471269 -12.823873 2.000000
MO| 130 -0.469127 -12.765596 2.000000
MO| 131 -0.467336 -12.716850 2.000000
MO| 132 -0.465716 -12.672781 2.000000
MO| 133 -0.463955 -12.624856 2.000000
MO| 134 -0.463164 -12.603323 2.000000
MO| 135 -0.460296 -12.525293 2.000000
MO| 136 -0.459805 -12.511919 2.000000
MO| 137 -0.458663 -12.480842 2.000000
MO| 138 -0.458516 -12.476846 2.000000
MO| 139 -0.457062 -12.437279 2.000000
MO| 140 -0.455572 -12.396753 2.000000
MO| 141 -0.455459 -12.393681 2.000000
MO| 142 -0.455131 -12.384739 2.000000
MO| 143 -0.454596 -12.370188 2.000000
MO| 144 -0.453804 -12.348630 2.000000
MO| 145 -0.453732 -12.346667 2.000000
MO| 146 -0.452392 -12.310205 2.000000
MO| 147 -0.452333 -12.308604 2.000000
MO| 148 -0.451543 -12.287117 2.000000
MO| 149 -0.451154 -12.276532 2.000000
MO| 150 -0.450650 -12.262811 2.000000
MO| 151 -0.450248 -12.251875 2.000000
MO| 152 -0.449116 -12.221057 2.000000
MO| 153 -0.448971 -12.217122 2.000000
MO| 154 -0.448703 -12.209831 2.000000
MO| 155 -0.448493 -12.204111 2.000000
MO| 156 -0.447781 -12.184747 2.000000
MO| 157 -0.447594 -12.179653 2.000000
MO| 158 -0.446882 -12.160265 2.000000
MO| 159 -0.446319 -12.144961 2.000000
MO| 160 -0.445740 -12.129191 2.000000
MO| 161 -0.445259 -12.116107 2.000000
MO| 162 -0.443979 -12.081289 2.000000
MO| 163 -0.443741 -12.074816 2.000000
MO| 164 -0.443098 -12.057314 2.000000
MO| 165 -0.441769 -12.021153 2.000000
MO| 166 -0.440862 -11.996455 2.000000
MO| 167 -0.440135 -11.976689 2.000000
MO| 168 -0.439504 -11.959503 2.000000
MO| 169 -0.438854 -11.941838 2.000000
MO| 170 -0.437462 -11.903938 2.000000
MO| 171 -0.436836 -11.886909 2.000000
MO| 172 -0.435578 -11.852675 2.000000
MO| 173 -0.434983 -11.836494 2.000000
MO| 174 -0.434714 -11.829162 2.000000
MO| 175 -0.433957 -11.808560 2.000000
MO| 176 -0.433651 -11.800241 2.000000
MO| 177 -0.432357 -11.765021 2.000000
MO| 178 -0.431332 -11.737142 2.000000
MO| 179 -0.428680 -11.664979 2.000000
MO| 180 -0.428244 -11.653120 2.000000
MO| 181 -0.426795 -11.613695 2.000000
MO| 182 -0.426213 -11.597843 2.000000
MO| 183 -0.424666 -11.555749 2.000000
MO| 184 -0.423913 -11.535248 2.000000
MO| 185 -0.423608 -11.526957 2.000000
MO| 186 -0.422651 -11.500931 2.000000
MO| 187 -0.421643 -11.473487 2.000000
MO| 188 -0.419278 -11.409129 2.000000
MO| 189 -0.418068 -11.376212 2.000000
MO| 190 -0.414162 -11.269920 2.000000
MO| 191 -0.412524 -11.225342 2.000000
MO| 192 -0.404921 -11.018470 2.000000
MO| 193 -0.361175 -9.828059 2.000000
MO| 194 -0.360925 -9.821268 2.000000
MO| 195 -0.359117 -9.772077 2.000000
MO| 196 -0.358289 -9.749552 2.000000
MO| 197 -0.356959 -9.713339 2.000000
MO| 198 -0.355993 -9.687052 2.000000
MO| 199 -0.354840 -9.655695 2.000000
MO| 200 -0.354452 -9.645122 2.000000
MO| 201 -0.353872 -9.629356 2.000000
MO| 202 -0.353306 -9.613955 2.000000
MO| 203 -0.352436 -9.590279 2.000000
MO| 204 -0.352173 -9.583111 2.000000
MO| 205 -0.349983 -9.523516 2.000000
MO| 206 -0.349699 -9.515799 2.000000
MO| 207 -0.348841 -9.492456 2.000000
MO| 208 -0.348119 -9.472809 2.000000
MO| 209 -0.347250 -9.449152 2.000000
MO| 210 -0.346558 -9.430327 2.000000
MO| 211 -0.346101 -9.417898 2.000000
MO| 212 -0.345431 -9.399651 2.000000
MO| 213 -0.344268 -9.368004 2.000000
MO| 214 -0.344027 -9.361444 2.000000
MO| 215 -0.343150 -9.337593 2.000000
MO| 216 -0.342802 -9.328117 2.000000
MO| 217 -0.342345 -9.315693 2.000000
MO| 218 -0.341897 -9.303482 2.000000
MO| 219 -0.341262 -9.286210 2.000000
MO| 220 -0.340159 -9.256197 2.000000
MO| 221 -0.339795 -9.246280 2.000000
MO| 222 -0.339336 -9.233802 2.000000
MO| 223 -0.338106 -9.200344 2.000000
MO| 224 -0.336926 -9.168217 2.000000
MO| 225 -0.336495 -9.156492 2.000000
MO| 226 -0.335687 -9.134496 2.000000
MO| 227 -0.335334 -9.124912 2.000000
MO| 228 -0.334055 -9.090098 2.000000
MO| 229 -0.333814 -9.083529 2.000000
MO| 230 -0.332780 -9.055403 2.000000
MO| 231 -0.332152 -9.038316 2.000000
MO| 232 -0.331473 -9.019835 2.000000
MO| 233 -0.331136 -9.010669 2.000000
MO| 234 -0.330896 -9.004137 2.000000
MO| 235 -0.330267 -8.987030 2.000000
MO| 236 -0.329397 -8.963343 2.000000
MO| 237 -0.328388 -8.935905 2.000000
MO| 238 -0.327962 -8.924300 2.000000
MO| 239 -0.325210 -8.849418 2.000000
MO| 240 -0.324936 -8.841959 2.000000
MO| 241 -0.324256 -8.823468 2.000000
MO| 242 -0.323772 -8.810287 2.000000
MO| 243 -0.323017 -8.789743 2.000000
MO| 244 -0.322214 -8.767898 2.000000
MO| 245 -0.321758 -8.755470 2.000000
MO| 246 -0.320836 -8.730386 2.000000
MO| 247 -0.319330 -8.689417 2.000000
MO| 248 -0.318211 -8.658951 2.000000
MO| 249 -0.317210 -8.631724 2.000000
MO| 250 -0.316218 -8.604734 2.000000
MO| 251 -0.314860 -8.567777 2.000000
MO| 252 -0.314519 -8.558489 2.000000
MO| 253 -0.313025 -8.517836 2.000000
MO| 254 -0.312679 -8.508439 2.000000
MO| 255 -0.312222 -8.496006 2.000000
MO| 256 -0.310635 -8.452799 2.000000
MO| 257 -0.310333 -8.444587 2.000000
MO| 258 -0.309728 -8.428135 2.000000
MO| 259 -0.309348 -8.417798 2.000000
MO| 260 -0.308538 -8.395753 2.000000
MO| 261 -0.308111 -8.384128 2.000000
MO| 262 -0.306899 -8.351148 2.000000
MO| 263 -0.306850 -8.349823 2.000000
MO| 264 -0.305798 -8.321191 2.000000
MO| 265 -0.305331 -8.308473 2.000000
MO| 266 -0.304543 -8.287038 2.000000
MO| 267 -0.304056 -8.273791 2.000000
MO| 268 -0.302993 -8.244860 2.000000
MO| 269 -0.302350 -8.227368 2.000000
MO| 270 -0.301850 -8.213762 2.000000
MO| 271 -0.300786 -8.184795 2.000000
MO| 272 -0.300303 -8.171651 2.000000
MO| 273 -0.299883 -8.160224 2.000000
MO| 274 -0.299361 -8.146034 2.000000
MO| 275 -0.298872 -8.132728 2.000000
MO| 276 -0.298565 -8.124358 2.000000
MO| 277 -0.298292 -8.116947 2.000000
MO| 278 -0.297777 -8.102918 2.000000
MO| 279 -0.296576 -8.070254 2.000000
MO| 280 -0.296354 -8.064212 2.000000
MO| 281 -0.295382 -8.037753 2.000000
MO| 282 -0.294935 -8.025596 2.000000
MO| 283 -0.294379 -8.010449 2.000000
MO| 284 -0.292968 -7.972054 2.000000
MO| 285 -0.292672 -7.964005 2.000000
MO| 286 -0.292358 -7.955474 2.000000
MO| 287 -0.291306 -7.926832 2.000000
MO| 288 -0.291039 -7.919578 2.000000
MO| 289 -0.290891 -7.915547 2.000000
MO| 290 -0.290109 -7.894259 2.000000
MO| 291 -0.289999 -7.891285 2.000000
MO| 292 -0.288920 -7.861909 2.000000
MO| 293 -0.288703 -7.856006 2.000000
MO| 294 -0.287519 -7.823798 2.000000
MO| 295 -0.286679 -7.800930 2.000000
MO| 296 -0.286102 -7.785225 2.000000
MO| 297 -0.285613 -7.771920 2.000000
MO| 298 -0.284902 -7.752586 2.000000
MO| 299 -0.284547 -7.742910 2.000000
MO| 300 -0.283487 -7.714072 2.000000
MO| 301 -0.281747 -7.666713 2.000000
MO| 302 -0.281646 -7.663979 2.000000
MO| 303 -0.281437 -7.658291 2.000000
MO| 304 -0.281139 -7.650181 2.000000
MO| 305 -0.280011 -7.619491 2.000000
MO| 306 -0.279816 -7.614192 2.000000
MO| 307 -0.279214 -7.597799 2.000000
MO| 308 -0.278270 -7.572106 2.000000
MO| 309 -0.277646 -7.555128 2.000000
MO| 310 -0.277320 -7.546261 2.000000
MO| 311 -0.275872 -7.506858 2.000000
MO| 312 -0.275767 -7.504005 2.000000
MO| 313 -0.275199 -7.488542 2.000000
MO| 314 -0.274723 -7.475588 2.000000
MO| 315 -0.274223 -7.461982 2.000000
MO| 316 -0.273279 -7.436306 2.000000
MO| 317 -0.272887 -7.425633 2.000000
MO| 318 -0.272805 -7.423389 2.000000
MO| 319 -0.272126 -7.404925 2.000000
MO| 320 -0.271654 -7.392088 2.000000
MO| 321 -0.270037 -7.348074 2.000000
MO| 322 -0.269849 -7.342971 2.000000
MO| 323 -0.269014 -7.320251 2.000000
MO| 324 -0.268308 -7.301040 2.000000
MO| 325 -0.267705 -7.284619 2.000000
MO| 326 -0.267063 -7.267162 2.000000
MO| 327 -0.266791 -7.259748 2.000000
MO| 328 -0.265958 -7.237085 2.000000
MO| 329 -0.265713 -7.230411 2.000000
MO| 330 -0.264250 -7.190604 2.000000
MO| 331 -0.263762 -7.177335 2.000000
MO| 332 -0.261963 -7.128365 2.000000
MO| 333 -0.261282 -7.109843 2.000000
MO| 334 -0.260960 -7.101087 2.000000
MO| 335 -0.260895 -7.099318 2.000000
MO| 336 -0.260145 -7.078898 2.000000
MO| 337 -0.259019 -7.048267 2.000000
MO| 338 -0.258585 -7.036462 2.000000
MO| 339 -0.257381 -7.003704 2.000000
MO| 340 -0.256391 -6.976754 2.000000
MO| 341 -0.255962 -6.965091 2.000000
MO| 342 -0.255163 -6.943327 2.000000
MO| 343 -0.254800 -6.933456 2.000000
MO| 344 -0.253882 -6.908485 2.000000
MO| 345 -0.253237 -6.890942 2.000000
MO| 346 -0.252310 -6.865691 2.000000
MO| 347 -0.252178 -6.862105 2.000000
MO| 348 -0.251628 -6.847159 2.000000
MO| 349 -0.250781 -6.824103 2.000000
MO| 350 -0.250269 -6.810169 2.000000
MO| 351 -0.249950 -6.801477 2.000000
MO| 352 -0.249242 -6.782223 2.000000
MO| 353 -0.248237 -6.754886 2.000000
MO| 354 -0.247670 -6.739453 2.000000
MO| 355 -0.247250 -6.728003 2.000000
MO| 356 -0.246181 -6.698923 2.000000
MO| 357 -0.245228 -6.673000 2.000000
MO| 358 -0.245031 -6.667644 2.000000
MO| 359 -0.244480 -6.652631 2.000000
MO| 360 -0.243822 -6.634724 2.000000
MO| 361 -0.243084 -6.614665 2.000000
MO| 362 -0.242681 -6.603678 2.000000
MO| 363 -0.242315 -6.593722 2.000000
MO| 364 -0.241909 -6.582670 2.000000
MO| 365 -0.240338 -6.539926 2.000000
MO| 366 -0.239822 -6.525877 2.000000
MO| 367 -0.239434 -6.515319 2.000000
MO| 368 -0.238518 -6.490403 2.000000
MO| 369 -0.238168 -6.480883 2.000000
MO| 370 -0.237605 -6.465552 2.000000
MO| 371 -0.236710 -6.441216 2.000000
MO| 372 -0.236421 -6.433333 2.000000
MO| 373 -0.235939 -6.420218 2.000000
MO| 374 -0.235700 -6.413712 2.000000
MO| 375 -0.234700 -6.386503 2.000000
MO| 376 -0.234514 -6.381449 2.000000
MO| 377 -0.233509 -6.354115 2.000000
MO| 378 -0.232598 -6.329311 2.000000
MO| 379 -0.232140 -6.316855 2.000000
MO| 380 -0.231552 -6.300856 2.000000
MO| 381 -0.230886 -6.282730 2.000000
MO| 382 -0.229511 -6.245310 2.000000
MO| 383 -0.229220 -6.237396 2.000000
MO| 384 -0.228745 -6.224471 2.000000
MO| 385 -0.228403 -6.215174 2.000000
MO| 386 -0.227613 -6.193652 2.000000
MO| 387 -0.226806 -6.171716 2.000000
MO| 388 -0.226268 -6.157066 2.000000
MO| 389 -0.225965 -6.148808 2.000000
MO| 390 -0.225438 -6.134469 2.000000
MO| 391 -0.225314 -6.131117 2.000000
MO| 392 -0.224790 -6.116835 2.000000
MO| 393 -0.224161 -6.099720 2.000000
MO| 394 -0.223376 -6.078363 2.000000
MO| 395 -0.223058 -6.069707 2.000000
MO| 396 -0.222308 -6.049301 2.000000
MO| 397 -0.221709 -6.033005 2.000000
MO| 398 -0.221477 -6.026703 2.000000
MO| 399 -0.220693 -6.005374 2.000000
MO| 400 -0.220226 -5.992651 2.000000
MO| 401 -0.219303 -5.967534 2.000000
MO| 402 -0.218693 -5.950927 2.000000
MO| 403 -0.218543 -5.946844 2.000000
MO| 404 -0.217907 -5.929553 2.000000
MO| 405 -0.217154 -5.909049 2.000000
MO| 406 -0.216554 -5.892743 2.000000
MO| 407 -0.215850 -5.873582 2.000000
MO| 408 -0.215185 -5.855468 2.000000
MO| 409 -0.215079 -5.852585 2.000000
MO| 410 -0.214556 -5.838362 2.000000
MO| 411 -0.214030 -5.824054 2.000000
MO| 412 -0.213265 -5.803238 2.000000
MO| 413 -0.212860 -5.792217 2.000000
MO| 414 -0.212524 -5.783073 2.000000
MO| 415 -0.211780 -5.762814 2.000000
MO| 416 -0.211378 -5.751877 2.000000
MO| 417 -0.210951 -5.740266 2.000000
MO| 418 -0.210471 -5.727211 2.000000
MO| 419 -0.210136 -5.718098 2.000000
MO| 420 -0.209875 -5.710986 2.000000
MO| 421 -0.209034 -5.688109 2.000000
MO| 422 -0.208374 -5.670156 2.000000
MO| 423 -0.207912 -5.657562 2.000000
MO| 424 -0.207462 -5.645320 2.000000
MO| 425 -0.207265 -5.639969 2.000000
MO| 426 -0.206458 -5.617994 2.000000
MO| 427 -0.205483 -5.591488 2.000000
MO| 428 -0.205211 -5.584069 2.000000
MO| 429 -0.205066 -5.580116 2.000000
MO| 430 -0.204295 -5.559141 2.000000
MO| 431 -0.203931 -5.549245 2.000000
MO| 432 -0.203610 -5.540516 2.000000
MO| 433 -0.203358 -5.533644 2.000000
MO| 434 -0.202796 -5.518357 2.000000
MO| 435 -0.202501 -5.510325 2.000000
MO| 436 -0.202402 -5.507633 2.000000
MO| 437 -0.202035 -5.497640 2.000000
MO| 438 -0.201459 -5.481991 2.000000
MO| 439 -0.200979 -5.468925 2.000000
MO| 440 -0.200828 -5.464821 2.000000
MO| 441 -0.200681 -5.460806 2.000000
MO| 442 -0.200352 -5.451861 2.000000
MO| 443 -0.199826 -5.437533 2.000000
MO| 444 -0.199342 -5.424383 2.000000
MO| 445 -0.198882 -5.411860 2.000000
MO| 446 -0.198370 -5.397918 2.000000
MO| 447 -0.198190 -5.393026 2.000000
MO| 448 -0.197681 -5.379179 2.000000
MO| 449 -0.197140 -5.364448 2.000000
MO| 450 -0.196666 -5.351564 2.000000
MO| 451 -0.196623 -5.350380 2.000000
MO| 452 -0.196272 -5.340834 2.000000
MO| 453 -0.195973 -5.332693 2.000000
MO| 454 -0.195253 -5.313112 2.000000
MO| 455 -0.194867 -5.302596 2.000000
MO| 456 -0.194255 -5.285952 2.000000
MO| 457 -0.194128 -5.282501 2.000000
MO| 458 -0.194037 -5.280025 2.000000
MO| 459 -0.193674 -5.270140 2.000000
MO| 460 -0.193105 -5.254649 2.000000
MO| 461 -0.192697 -5.243559 2.000000
MO| 462 -0.192537 -5.239191 2.000000
MO| 463 -0.192025 -5.225263 2.000000
MO| 464 -0.191769 -5.218294 2.000000
MO| 465 -0.191590 -5.213429 2.000000
MO| 466 -0.191014 -5.197766 2.000000
MO| 467 -0.190427 -5.181792 2.000000
MO| 468 -0.190218 -5.176087 2.000000
MO| 469 -0.189822 -5.165322 2.000000
MO| 470 -0.189803 -5.164803 2.000000
MO| 471 -0.189379 -5.153273 2.000000
MO| 472 -0.188917 -5.140689 2.000000
MO| 473 -0.188674 -5.134071 2.000000
MO| 474 -0.188417 -5.127094 2.000000
MO| 475 -0.187853 -5.111728 2.000000
MO| 476 -0.187645 -5.106072 2.000000
MO| 477 -0.187057 -5.090086 2.000000
MO| 478 -0.186959 -5.087427 2.000000
MO| 479 -0.186744 -5.081573 2.000000
MO| 480 -0.186340 -5.070564 2.000000
MO| 481 -0.186083 -5.063583 2.000000
MO| 482 -0.185544 -5.048900 2.000000
MO| 483 -0.184981 -5.033594 2.000000
MO| 484 -0.184703 -5.026018 2.000000
MO| 485 -0.184526 -5.021208 2.000000
MO| 486 -0.184182 -5.011853 2.000000
MO| 487 -0.184108 -5.009822 2.000000
MO| 488 -0.183763 -5.000440 2.000000
MO| 489 -0.183294 -4.987690 2.000000
MO| 490 -0.182886 -4.976583 2.000000
MO| 491 -0.182834 -4.975177 2.000000
MO| 492 -0.182156 -4.956712 2.000000
MO| 493 -0.182051 -4.953857 2.000000
MO| 494 -0.181795 -4.946890 2.000000
MO| 495 -0.181638 -4.942610 2.000000
MO| 496 -0.181517 -4.939325 2.000000
MO| 497 -0.180917 -4.923008 2.000000
MO| 498 -0.180647 -4.915667 2.000000
MO| 499 -0.180387 -4.908572 2.000000
MO| 500 -0.179944 -4.896538 2.000000
MO| 501 -0.179639 -4.888221 2.000000
MO| 502 -0.179219 -4.876806 2.000000
MO| 503 -0.178842 -4.866542 2.000000
MO| 504 -0.178322 -4.852389 2.000000
MO| 505 -0.178248 -4.850372 2.000000
MO| 506 -0.177281 -4.824070 2.000000
MO| 507 -0.177256 -4.823393 2.000000
MO| 508 -0.177099 -4.819108 2.000000
MO| 509 -0.176449 -4.801411 2.000000
MO| 510 -0.176363 -4.799073 2.000000
MO| 511 -0.176112 -4.792257 2.000000
MO| 512 -0.175809 -4.784007 2.000000
MO| 513 -0.175453 -4.774325 2.000000
MO| 514 -0.175028 -4.762764 2.000000
MO| 515 -0.174686 -4.753452 2.000000
MO| 516 -0.174504 -4.748508 2.000000
MO| 517 -0.174161 -4.739163 2.000000
MO| 518 -0.173608 -4.724106 2.000000
MO| 519 -0.173424 -4.719113 2.000000
MO| 520 -0.173197 -4.712942 2.000000
MO| 521 -0.172793 -4.701949 2.000000
MO| 522 -0.172466 -4.693047 2.000000
MO| 523 -0.172248 -4.687099 2.000000
MO| 524 -0.171422 -4.664620 2.000000
MO| 525 -0.171195 -4.658443 2.000000
MO| 526 -0.170711 -4.645291 2.000000
MO| 527 -0.170133 -4.629550 2.000000
MO| 528 -0.169940 -4.624306 2.000000
MO| 529 -0.169670 -4.616956 2.000000
MO| 530 -0.169268 -4.606020 2.000000
MO| 531 -0.169096 -4.601348 2.000000
MO| 532 -0.168663 -4.589554 2.000000
MO| 533 -0.168129 -4.575026 2.000000
MO| 534 -0.167879 -4.568226 2.000000
MO| 535 -0.167418 -4.555664 2.000000
MO| 536 -0.167053 -4.545749 2.000000
MO| 537 -0.166989 -4.543997 2.000000
MO| 538 -0.166461 -4.529636 2.000000
MO| 539 -0.165971 -4.516312 2.000000
MO| 540 -0.165607 -4.506402 2.000000
MO| 541 -0.165425 -4.501434 2.000000
MO| 542 -0.165059 -4.491480 2.000000
MO| 543 -0.164130 -4.466191 2.000000
MO| 544 -0.163801 -4.457246 2.000000
MO| 545 -0.163698 -4.454447 2.000000
MO| 546 -0.162733 -4.428189 2.000000
MO| 547 -0.162641 -4.425700 2.000000
MO| 548 -0.162232 -4.414556 2.000000
MO| 549 -0.162060 -4.409877 2.000000
MO| 550 -0.161993 -4.408060 2.000000
MO| 551 -0.160687 -4.372522 2.000000
MO| 552 -0.160195 -4.359115 2.000000
MO| 553 -0.159967 -4.352914 2.000000
MO| 554 -0.159057 -4.328155 2.000000
MO| 555 -0.158813 -4.321509 2.000000
MO| 556 -0.158254 -4.306318 2.000000
MO| 557 -0.157798 -4.293909 2.000000
MO| 558 -0.156956 -4.270997 2.000000
MO| 559 -0.156413 -4.256215 2.000000
MO| 560 -0.155843 -4.240712 2.000000
MO| 561 -0.155282 -4.225430 2.000000
MO| 562 -0.154807 -4.212511 2.000000
MO| 563 -0.154571 -4.206089 2.000000
MO| 564 -0.153850 -4.186477 2.000000
MO| 565 -0.153165 -4.167819 2.000000
MO| 566 -0.152559 -4.151338 2.000000
MO| 567 -0.151461 -4.121461 2.000000
MO| 568 -0.151182 -4.113863 2.000000
MO| 569 -0.151070 -4.110825 2.000000
MO| 570 -0.150482 -4.094836 2.000000
MO| 571 -0.150198 -4.087098 2.000000
MO| 572 -0.149094 -4.057057 2.000000
MO| 573 -0.148177 -4.032104 2.000000
MO| 574 -0.144454 -3.930805 2.000000
MO| 575 -0.141736 -3.856831 2.000000
MO| 576 -0.140801 -3.831388 2.000000
MO| 577 -0.139995 -3.809458 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): -0.139995 a.u. -3.809458 eV
5 OT CG 0.11E+00 10.6 0.00001437 -1322.3833156665 -8.95E-04
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 5
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.362593 9.866668 2.000000
MO| 2 0.377150 10.262761 2.000000
MO| 3 0.379917 10.338057 2.000000
MO| 4 0.381085 10.369850 2.000000
MO| 5 0.384414 10.460435 2.000000
MO| 6 0.385727 10.496177 2.000000
MO| 7 0.388914 10.582888 2.000000
MO| 8 0.394197 10.726638 2.000000
MO| 9 0.395884 10.772539 2.000000
MO| 10 0.396381 10.786078 2.000000
MO| 11 0.398574 10.845748 2.000000
MO| 12 0.399420 10.868765 2.000000
MO| 13 0.401358 10.921497 2.000000
MO| 14 0.402911 10.963773 2.000000
MO| 15 0.404325 11.002232 2.000000
MO| 16 0.406343 11.057162 2.000000
MO| 17 0.407554 11.090107 2.000000
MO| 18 0.409454 11.141809 2.000000
MO| 19 0.411373 11.194039 2.000000
MO| 20 0.412541 11.225800 2.000000
MO| 21 0.414907 11.290187 2.000000
MO| 22 0.416543 11.334724 2.000000
MO| 23 0.417806 11.369085 2.000000
MO| 24 0.418878 11.398238 2.000000
MO| 25 0.421458 11.468459 2.000000
MO| 26 0.422531 11.497666 2.000000
MO| 27 0.426653 11.609823 2.000000
MO| 28 0.427886 11.643380 2.000000
MO| 29 0.429838 11.696489 2.000000
MO| 30 0.431355 11.737774 2.000000
MO| 31 0.433099 11.785215 2.000000
MO| 32 0.434904 11.834348 2.000000
MO| 33 0.439867 11.969385 2.000000
MO| 34 0.442793 12.049015 2.000000
MO| 35 0.444151 12.085975 2.000000
MO| 36 0.447330 12.172481 2.000000
MO| 37 0.451954 12.298300 2.000000
MO| 38 0.452088 12.301953 2.000000
MO| 39 0.453755 12.347312 2.000000
MO| 40 0.456664 12.426461 2.000000
MO| 41 0.458803 12.484665 2.000000
MO| 42 0.462330 12.580637 2.000000
MO| 43 0.463261 12.605979 2.000000
MO| 44 0.465225 12.659419 2.000000
MO| 45 0.466748 12.700863 2.000000
MO| 46 0.468923 12.760057 2.000000
MO| 47 0.473890 12.895191 2.000000
MO| 48 0.476687 12.971312 2.000000
MO| 49 0.480096 13.064087 2.000000
MO| 50 0.482022 13.116490 2.000000
MO| 51 0.484741 13.190469 2.000000
MO| 52 0.486992 13.251730 2.000000
MO| 53 0.490080 13.335755 2.000000
MO| 54 0.493854 13.438445 2.000000
MO| 55 0.495335 13.478754 2.000000
MO| 56 0.499922 13.603566 2.000000
MO| 57 0.502387 13.670641 2.000000
MO| 58 0.505476 13.754709 2.000000
MO| 59 0.510255 13.884731 2.000000
MO| 60 0.511986 13.931846 2.000000
MO| 61 0.514003 13.986722 2.000000
MO| 62 0.518471 14.108306 2.000000
MO| 63 0.521326 14.185991 2.000000
MO| 64 0.523317 14.240186 2.000000
MO| 65 0.526061 14.314837 2.000000
MO| 66 0.529895 14.419181 2.000000
MO| 67 0.531689 14.467996 2.000000
MO| 68 0.534243 14.537483 2.000000
MO| 69 0.535628 14.575176 2.000000
MO| 70 0.536228 14.591519 2.000000
MO| 71 0.537156 14.616766 2.000000
MO| 72 0.541211 14.727091 2.000000
MO| 73 0.541434 14.733181 2.000000
MO| 74 0.543521 14.789964 2.000000
MO| 75 0.545920 14.855232 2.000000
MO| 76 0.546961 14.883574 2.000000
MO| 77 0.548162 14.916253 2.000000
MO| 78 0.549182 14.944003 2.000000
MO| 79 0.550405 14.977294 2.000000
MO| 80 0.551693 15.012325 2.000000
MO| 81 0.553145 15.051835 2.000000
MO| 82 0.555080 15.104483 2.000000
MO| 83 0.556423 15.141034 2.000000
MO| 84 0.558864 15.207470 2.000000
MO| 85 0.560784 15.259700 2.000000
MO| 86 0.561746 15.285884 2.000000
MO| 87 0.563709 15.339310 2.000000
MO| 88 0.563874 15.343787 2.000000
MO| 89 0.564539 15.361899 2.000000
MO| 90 0.565753 15.394921 2.000000
MO| 91 0.567743 15.449081 2.000000
MO| 92 0.568103 15.458878 2.000000
MO| 93 0.568873 15.479833 2.000000
MO| 94 0.570983 15.537244 2.000000
MO| 95 0.571796 15.559363 2.000000
MO| 96 0.572511 15.578830 2.000000
MO| 97 0.573594 15.608281 2.000000
MO| 98 0.574611 15.635972 2.000000
MO| 99 0.575145 15.650488 2.000000
MO| 100 0.577571 15.716511 2.000000
MO| 101 0.577936 15.726440 2.000000
MO| 102 0.579154 15.759571 2.000000
MO| 103 0.580338 15.791795 2.000000
MO| 104 0.582226 15.843179 2.000000
MO| 105 0.582682 15.855579 2.000000
MO| 106 0.584309 15.899846 2.000000
MO| 107 0.584940 15.917020 2.000000
MO| 108 0.587200 15.978536 2.000000
MO| 109 0.587769 15.994007 2.000000
MO| 110 0.588977 16.026892 2.000000
MO| 111 0.589721 16.047128 2.000000
MO| 112 0.590837 16.077505 2.000000
MO| 113 0.591277 16.089475 2.000000
MO| 114 0.593255 16.143294 2.000000
MO| 115 0.594542 16.178300 2.000000
MO| 116 0.594704 16.182713 2.000000
MO| 117 0.595440 16.202751 2.000000
MO| 118 0.595862 16.214240 2.000000
MO| 119 0.597047 16.246474 2.000000
MO| 120 0.598461 16.284941 2.000000
MO| 121 0.598970 16.298789 2.000000
MO| 122 0.600326 16.335697 2.000000
MO| 123 0.600831 16.349443 2.000000
MO| 124 0.601421 16.365490 2.000000
MO| 125 0.603215 16.414317 2.000000
MO| 126 0.604326 16.444550 2.000000
MO| 127 0.605126 16.466319 2.000000
MO| 128 0.606064 16.491840 2.000000
MO| 129 0.607196 16.522646 2.000000
MO| 130 0.608419 16.555928 2.000000
MO| 131 0.610104 16.601782 2.000000
MO| 132 0.611980 16.652820 2.000000
MO| 133 0.612104 16.656194 2.000000
MO| 134 0.612262 16.660489 2.000000
MO| 135 0.613861 16.704009 2.000000
MO| 136 0.614216 16.713669 2.000000
MO| 137 0.615575 16.750637 2.000000
MO| 138 0.617047 16.790710 2.000000
MO| 139 0.617421 16.800889 2.000000
MO| 140 0.618017 16.817099 2.000000
MO| 141 0.619272 16.851250 2.000000
MO| 142 0.621368 16.908282 2.000000
MO| 143 0.621936 16.923736 2.000000
MO| 144 0.622426 16.937080 2.000000
MO| 145 0.623923 16.977812 2.000000
MO| 146 0.624618 16.996714 2.000000
MO| 147 0.625367 17.017101 2.000000
MO| 148 0.625652 17.024864 2.000000
MO| 149 0.626585 17.050233 2.000000
MO| 150 0.627722 17.081189 2.000000
MO| 151 0.628864 17.112259 2.000000
MO| 152 0.629351 17.125512 2.000000
MO| 153 0.630003 17.143252 2.000000
MO| 154 0.631640 17.187795 2.000000
MO| 155 0.632098 17.200261 2.000000
MO| 156 0.633661 17.242790 2.000000
MO| 157 0.634035 17.252977 2.000000
MO| 158 0.635099 17.281929 2.000000
MO| 159 0.636190 17.311614 2.000000
MO| 160 0.636547 17.321329 2.000000
MO| 161 0.637947 17.359419 2.000000
MO| 162 0.639484 17.401241 2.000000
MO| 163 0.639943 17.413727 2.000000
MO| 164 0.640622 17.432204 2.000000
MO| 165 0.642261 17.476802 2.000000
MO| 166 0.643344 17.506281 2.000000
MO| 167 0.644077 17.526222 2.000000
MO| 168 0.644515 17.538153 2.000000
MO| 169 0.646936 17.604017 2.000000
MO| 170 0.647477 17.618755 2.000000
MO| 171 0.647927 17.630982 2.000000
MO| 172 0.648707 17.652212 2.000000
MO| 173 0.649932 17.685553 2.000000
MO| 174 0.651071 17.716534 2.000000
MO| 175 0.652350 17.751359 2.000000
MO| 176 0.653403 17.780003 2.000000
MO| 177 0.654431 17.807983 2.000000
MO| 178 0.656055 17.852155 2.000000
MO| 179 0.657306 17.886194 2.000000
MO| 180 0.658343 17.914432 2.000000
MO| 181 0.659670 17.950525 2.000000
MO| 182 0.660529 17.973917 2.000000
MO| 183 0.661694 18.005618 2.000000
MO| 184 0.662479 18.026978 2.000000
MO| 185 0.662717 18.033440 2.000000
MO| 186 0.664171 18.073019 2.000000
MO| 187 0.665468 18.108299 2.000000
MO| 188 0.666101 18.125517 2.000000
MO| 189 0.667949 18.175828 2.000000
MO| 190 0.668119 18.180435 2.000000
MO| 191 0.669321 18.213144 2.000000
MO| 192 0.670653 18.249400 2.000000
MO| 193 0.671794 18.280440 2.000000
MO| 194 0.673206 18.318856 2.000000
MO| 195 0.674703 18.359615 2.000000
MO| 196 0.675341 18.376965 2.000000
MO| 197 0.678067 18.451144 2.000000
MO| 198 0.678284 18.457057 2.000000
MO| 199 0.679198 18.481922 2.000000
MO| 200 0.680764 18.524518 2.000000
MO| 201 0.681945 18.556676 2.000000
MO| 202 0.683442 18.597406 2.000000
MO| 203 0.684121 18.615883 2.000000
MO| 204 0.685088 18.642192 2.000000
MO| 205 0.686170 18.671634 2.000000
MO| 206 0.686649 18.684676 2.000000
MO| 207 0.687916 18.719153 2.000000
MO| 208 0.688467 18.734132 2.000000
MO| 209 0.689191 18.753829 2.000000
MO| 210 0.691412 18.814290 2.000000
MO| 211 0.692082 18.832520 2.000000
MO| 212 0.692624 18.847252 2.000000
MO| 213 0.694503 18.898391 2.000000
MO| 214 0.695501 18.925540 2.000000
MO| 215 0.695621 18.928807 2.000000
MO| 216 0.697364 18.976241 2.000000
MO| 217 0.698623 19.010500 2.000000
MO| 218 0.700050 19.049321 2.000000
MO| 219 0.701015 19.075583 2.000000
MO| 220 0.703224 19.135695 2.000000
MO| 221 0.704709 19.176110 2.000000
MO| 222 0.705831 19.206630 2.000000
MO| 223 0.706953 19.237164 2.000000
MO| 224 0.707879 19.262359 2.000000
MO| 225 0.708216 19.271543 2.000000
MO| 226 0.709733 19.312819 2.000000
MO| 227 0.711217 19.353210 2.000000
MO| 228 0.713049 19.403052 2.000000
MO| 229 0.714034 19.429857 2.000000
MO| 230 0.715315 19.464707 2.000000
MO| 231 0.716605 19.499804 2.000000
MO| 232 0.718531 19.552225 2.000000
MO| 233 0.719481 19.578077 2.000000
MO| 234 0.721364 19.629303 2.000000
MO| 235 0.723697 19.692807 2.000000
MO| 236 0.725058 19.729819 2.000000
MO| 237 0.725954 19.754218 2.000000
MO| 238 0.727643 19.800179 2.000000
MO| 239 0.728207 19.815525 2.000000
MO| 240 0.729729 19.856947 2.000000
MO| 241 0.730010 19.864580 2.000000
MO| 242 0.732061 19.920402 2.000000
MO| 243 0.735440 20.012352 2.000000
MO| 244 0.737069 20.056662 2.000000
MO| 245 0.739784 20.130559 2.000000
MO| 246 0.741502 20.177298 2.000000
MO| 247 0.743790 20.239562 2.000000
MO| 248 0.746039 20.300765 2.000000
MO| 249 0.748184 20.359114 2.000000
MO| 250 0.749131 20.384891 2.000000
MO| 251 0.750363 20.418428 2.000000
MO| 252 0.751159 20.440081 2.000000
MO| 253 0.752969 20.489341 2.000000
MO| 254 0.756607 20.588328 2.000000
MO| 255 0.758354 20.635862 2.000000
MO| 256 0.759870 20.677117 2.000000
MO| 257 0.760261 20.687751 2.000000
MO| 258 0.761843 20.730793 2.000000
MO| 259 0.764408 20.800611 2.000000
MO| 260 0.765362 20.826559 2.000000
MO| 261 0.765499 20.830282 2.000000
MO| 262 0.767825 20.893581 2.000000
MO| 263 0.768489 20.911658 2.000000
MO| 264 0.769997 20.952673 2.000000
MO| 265 0.770382 20.963159 2.000000
MO| 266 0.774082 21.063840 2.000000
MO| 267 0.775663 21.106873 2.000000
MO| 268 0.775742 21.109000 2.000000
MO| 269 0.776388 21.126581 2.000000
MO| 270 0.777764 21.164038 2.000000
MO| 271 0.779832 21.220302 2.000000
MO| 272 0.780143 21.228783 2.000000
MO| 273 0.780926 21.250084 2.000000
MO| 274 0.781232 21.258394 2.000000
MO| 275 0.782977 21.305893 2.000000
MO| 276 0.784401 21.344627 2.000000
MO| 277 0.787529 21.429748 2.000000
MO| 278 0.787706 21.434579 2.000000
MO| 279 0.788800 21.464338 2.000000
MO| 280 0.790595 21.513194 2.000000
MO| 281 0.790874 21.520768 2.000000
MO| 282 0.791755 21.544753 2.000000
MO| 283 0.793111 21.581642 2.000000
MO| 284 0.795438 21.644962 2.000000
MO| 285 0.795922 21.658148 2.000000
MO| 286 0.797635 21.704751 2.000000
MO| 287 0.798610 21.731288 2.000000
MO| 288 0.799520 21.756053 2.000000
MO| 289 0.800160 21.773454 2.000000
MO| 290 0.801545 21.811159 2.000000
MO| 291 0.803430 21.862438 2.000000
MO| 292 0.804115 21.881086 2.000000
MO| 293 0.805007 21.905341 2.000000
MO| 294 0.806806 21.954311 2.000000
MO| 295 0.807622 21.976499 2.000000
MO| 296 0.809687 22.032711 2.000000
MO| 297 0.810141 22.045046 2.000000
MO| 298 0.812212 22.101405 2.000000
MO| 299 0.813334 22.131949 2.000000
MO| 300 0.814618 22.166884 2.000000
MO| 301 0.815450 22.189533 2.000000
MO| 302 0.816060 22.206119 2.000000
MO| 303 0.816559 22.219687 2.000000
MO| 304 0.818039 22.259982 2.000000
MO| 305 0.818388 22.269458 2.000000
MO| 306 0.819942 22.311747 2.000000
MO| 307 0.821018 22.341037 2.000000
MO| 308 0.821191 22.345733 2.000000
MO| 309 0.822481 22.380840 2.000000
MO| 310 0.823512 22.408895 2.000000
MO| 311 0.824610 22.438781 2.000000
MO| 312 0.826005 22.476742 2.000000
MO| 313 0.826930 22.501901 2.000000
MO| 314 0.829990 22.585184 2.000000
MO| 315 0.830409 22.596574 2.000000
MO| 316 0.831669 22.630866 2.000000
MO| 317 0.832904 22.664476 2.000000
MO| 318 0.834275 22.701769 2.000000
MO| 319 0.834865 22.717825 2.000000
MO| 320 0.836866 22.772269 2.000000
MO| 321 0.836999 22.775892 2.000000
MO| 322 0.837338 22.785123 2.000000
MO| 323 0.838281 22.810781 2.000000
MO| 324 0.838797 22.824830 2.000000
MO| 325 0.839511 22.844258 2.000000
MO| 326 0.840589 22.873581 2.000000
MO| 327 0.842584 22.927868 2.000000
MO| 328 0.843375 22.949405 2.000000
MO| 329 0.844038 22.967454 2.000000
MO| 330 0.845444 23.005693 2.000000
MO| 331 0.847839 23.070885 2.000000
MO| 332 0.848443 23.087320 2.000000
MO| 333 0.849201 23.107939 2.000000
MO| 334 0.850795 23.151298 2.000000
MO| 335 0.851784 23.178217 2.000000
MO| 336 0.852469 23.196857 2.000000
MO| 337 0.854141 23.242360 2.000000
MO| 338 0.854583 23.254373 2.000000
MO| 339 0.855860 23.289145 2.000000
MO| 340 0.856727 23.312741 2.000000
MO| 341 0.857984 23.346927 2.000000
MO| 342 0.859279 23.382172 2.000000
MO| 343 0.859939 23.400138 2.000000
MO| 344 0.860124 23.405171 2.000000
MO| 345 0.861620 23.445870 2.000000
MO| 346 0.862527 23.470562 2.000000
MO| 347 0.863533 23.497932 2.000000
MO| 348 0.864877 23.534492 2.000000
MO| 349 0.866435 23.576905 2.000000
MO| 350 0.869314 23.655235 2.000000
MO| 351 0.869787 23.668098 2.000000
MO| 352 0.871422 23.712610 2.000000
MO| 353 0.871742 23.721315 2.000000
MO| 354 0.872518 23.742429 2.000000
MO| 355 0.873882 23.779552 2.000000
MO| 356 0.874549 23.797684 2.000000
MO| 357 0.875450 23.822199 2.000000
MO| 358 0.876664 23.855250 2.000000
MO| 359 0.877401 23.875301 2.000000
MO| 360 0.878206 23.897192 2.000000
MO| 361 0.879884 23.942864 2.000000
MO| 362 0.880744 23.966263 2.000000
MO| 363 0.881202 23.978726 2.000000
MO| 364 0.882906 24.025098 2.000000
MO| 365 0.883587 24.043612 2.000000
MO| 366 0.884992 24.081862 2.000000
MO| 367 0.886007 24.109469 2.000000
MO| 368 0.887972 24.162937 2.000000
MO| 369 0.889248 24.197665 2.000000
MO| 370 0.890143 24.222035 2.000000
MO| 371 0.891146 24.249317 2.000000
MO| 372 0.891868 24.268958 2.000000
MO| 373 0.893361 24.309587 2.000000
MO| 374 0.895135 24.357861 2.000000
MO| 375 0.895623 24.371132 2.000000
MO| 376 0.898063 24.437542 2.000000
MO| 377 0.898496 24.449309 2.000000
MO| 378 0.899544 24.477834 2.000000
MO| 379 0.899901 24.487545 2.000000
MO| 380 0.900209 24.495937 2.000000
MO| 381 0.902587 24.560640 2.000000
MO| 382 0.903374 24.582069 2.000000
MO| 383 0.906133 24.657131 2.000000
MO| 384 0.906419 24.664919 2.000000
MO| 385 0.909025 24.735838 2.000000
MO| 386 0.909138 24.738914 2.000000
MO| 387 0.911950 24.815408 2.000000
MO| 388 0.912753 24.837270 2.000000
MO| 389 0.913773 24.865022 2.000000
MO| 390 0.914299 24.879352 2.000000
MO| 391 0.915982 24.925149 2.000000
MO| 392 0.917411 24.964013 2.000000
MO| 393 0.919482 25.020364 2.000000
MO| 394 0.920253 25.041356 2.000000
MO| 395 0.921481 25.074765 2.000000
MO| 396 0.922124 25.092281 2.000000
MO| 397 0.924083 25.145572 2.000000
MO| 398 0.925298 25.178633 2.000000
MO| 399 0.928482 25.265287 2.000000
MO| 400 0.928967 25.278467 2.000000
MO| 401 0.931060 25.335432 2.000000
MO| 402 0.932604 25.377439 2.000000
MO| 403 0.934122 25.418765 2.000000
MO| 404 0.935203 25.448170 2.000000
MO| 405 0.935887 25.466792 2.000000
MO| 406 0.937632 25.514257 2.000000
MO| 407 0.938454 25.536622 2.000000
MO| 408 0.940499 25.592292 2.000000
MO| 409 0.940832 25.601339 2.000000
MO| 410 0.941638 25.623266 2.000000
MO| 411 0.942937 25.658613 2.000000
MO| 412 0.944455 25.699932 2.000000
MO| 413 0.945432 25.726514 2.000000
MO| 414 0.946381 25.752332 2.000000
MO| 415 0.948253 25.803270 2.000000
MO| 416 0.949778 25.844783 2.000000
MO| 417 0.950722 25.870473 2.000000
MO| 418 0.951026 25.878736 2.000000
MO| 419 0.951645 25.895570 2.000000
MO| 420 0.953788 25.953894 2.000000
MO| 421 0.956087 26.016453 2.000000
MO| 422 0.957055 26.042780 2.000000
MO| 423 0.958214 26.074336 2.000000
MO| 424 0.959702 26.114823 2.000000
MO| 425 0.960358 26.132663 2.000000
MO| 426 0.960674 26.141260 2.000000
MO| 427 0.962205 26.182940 2.000000
MO| 428 0.963141 26.208397 2.000000
MO| 429 0.964619 26.248630 2.000000
MO| 430 0.965520 26.273129 2.000000
MO| 431 0.966282 26.293882 2.000000
MO| 432 0.967320 26.322125 2.000000
MO| 433 0.969409 26.378961 2.000000
MO| 434 0.969937 26.393337 2.000000
MO| 435 0.971078 26.424380 2.000000
MO| 436 0.972287 26.457272 2.000000
MO| 437 0.973430 26.488386 2.000000
MO| 438 0.973852 26.499865 2.000000
MO| 439 0.974879 26.527819 2.000000
MO| 440 0.975676 26.549498 2.000000
MO| 441 0.976657 26.576193 2.000000
MO| 442 0.977403 26.596490 2.000000
MO| 443 0.978338 26.621940 2.000000
MO| 444 0.979351 26.649492 2.000000
MO| 445 0.980512 26.681099 2.000000
MO| 446 0.981507 26.708166 2.000000
MO| 447 0.983146 26.752762 2.000000
MO| 448 0.984489 26.789298 2.000000
MO| 449 0.985864 26.826710 2.000000
MO| 450 0.986705 26.849610 2.000000
MO| 451 0.987362 26.867496 2.000000
MO| 452 0.988298 26.892958 2.000000
MO| 453 0.988461 26.897389 2.000000
MO| 454 0.990895 26.963629 2.000000
MO| 455 0.992597 27.009933 2.000000
MO| 456 0.992968 27.020036 2.000000
MO| 457 0.993820 27.043217 2.000000
MO| 458 0.994614 27.064811 2.000000
MO| 459 0.995418 27.086712 2.000000
MO| 460 0.996435 27.114363 2.000000
MO| 461 0.997587 27.145729 2.000000
MO| 462 0.999458 27.196646 2.000000
MO| 463 0.999831 27.206794 2.000000
MO| 464 1.000761 27.232080 2.000000
MO| 465 1.001788 27.260046 2.000000
MO| 466 1.002859 27.289171 2.000000
MO| 467 1.004321 27.328961 2.000000
MO| 468 1.005817 27.369674 2.000000
MO| 469 1.007414 27.413125 2.000000
MO| 470 1.008540 27.443761 2.000000
MO| 471 1.009336 27.465438 2.000000
MO| 472 1.010415 27.494796 2.000000
MO| 473 1.010577 27.499210 2.000000
MO| 474 1.012727 27.557709 2.000000
MO| 475 1.013751 27.585561 2.000000
MO| 476 1.014586 27.608300 2.000000
MO| 477 1.014806 27.614267 2.000000
MO| 478 1.015499 27.633123 2.000000
MO| 479 1.017004 27.674078 2.000000
MO| 480 1.018517 27.715244 2.000000
MO| 481 1.019376 27.738625 2.000000
MO| 482 1.020117 27.758793 2.000000
MO| 483 1.022034 27.810948 2.000000
MO| 484 1.022457 27.822471 2.000000
MO| 485 1.023793 27.858826 2.000000
MO| 486 1.024756 27.885026 2.000000
MO| 487 1.025058 27.893257 2.000000
MO| 488 1.027063 27.947816 2.000000
MO| 489 1.028206 27.978918 2.000000
MO| 490 1.030154 28.031911 2.000000
MO| 491 1.031727 28.074711 2.000000
MO| 492 1.032176 28.086950 2.000000
MO| 493 1.033980 28.136014 2.000000
MO| 494 1.034441 28.148583 2.000000
MO| 495 1.036746 28.211296 2.000000
MO| 496 1.038530 28.259835 2.000000
MO| 497 1.039368 28.282646 2.000000
MO| 498 1.042402 28.365193 2.000000
MO| 499 1.043305 28.389770 2.000000
MO| 500 1.045520 28.450058 2.000000
MO| 501 1.045827 28.458388 2.000000
MO| 502 1.048211 28.523275 2.000000
MO| 503 1.048644 28.535055 2.000000
MO| 504 1.049909 28.569468 2.000000
MO| 505 1.052757 28.646983 2.000000
MO| 506 1.057200 28.767871 2.000000
MO| 507 1.059634 28.834109 2.000000
MO| 508 1.061415 28.882577 2.000000
MO| 509 1.065128 28.983610 2.000000
MO| 510 1.066898 29.031760 2.000000
MO| 511 1.067979 29.061181 2.000000
MO| 512 1.068493 29.075183 2.000000
MO| 513 1.070233 29.122526 2.000000
MO| 514 1.072183 29.175590 2.000000
MO| 515 1.072730 29.190460 2.000000
MO| 516 1.074283 29.232729 2.000000
MO| 517 1.081555 29.430617 2.000000
MO| 518 1.082685 29.461359 2.000000
MO| 519 1.088124 29.609348 2.000000
MO| 520 1.090198 29.665795 2.000000
MO| 521 1.102799 30.008687 2.000000
MO| 522 1.102869 30.010596 2.000000
MO| 523 1.107036 30.123977 2.000000
MO| 524 1.109196 30.182761 2.000000
MO| 525 1.109971 30.203841 2.000000
MO| 526 1.111275 30.239328 2.000000
MO| 527 1.114665 30.331565 2.000000
MO| 528 1.120309 30.485150 2.000000
MO| 529 1.129309 30.730071 2.000000
MO| 530 1.134452 30.870001 2.000000
MO| 531 1.137310 30.947775 2.000000
MO| 532 1.139340 31.003005 2.000000
MO| 533 1.143957 31.128666 2.000000
MO| 534 1.144222 31.135877 2.000000
MO| 535 1.146205 31.189828 2.000000
MO| 536 1.147266 31.218690 2.000000
MO| 537 1.149325 31.274713 2.000000
MO| 538 1.150798 31.314794 2.000000
MO| 539 1.158383 31.521203 2.000000
MO| 540 1.161192 31.597645 2.000000
MO| 541 1.161825 31.614867 2.000000
MO| 542 1.166726 31.748240 2.000000
MO| 543 1.170246 31.844008 2.000000
MO| 544 1.172763 31.912514 2.000000
MO| 545 1.174463 31.958761 2.000000
MO| 546 1.177174 32.032533 2.000000
MO| 547 1.178997 32.082131 2.000000
MO| 548 1.187306 32.308250 2.000000
MO| 549 1.191388 32.419315 2.000000
MO| 550 1.191879 32.432683 2.000000
MO| 551 1.194033 32.491297 2.000000
MO| 552 1.195249 32.524389 2.000000
MO| 553 1.198217 32.605141 2.000000
MO| 554 1.203630 32.752439 2.000000
MO| 555 1.204108 32.765437 2.000000
MO| 556 1.218829 33.166037 2.000000
MO| 557 1.225973 33.360432 2.000000
MO| 558 1.227705 33.407561 2.000000
MO| 559 1.236400 33.644156 2.000000
MO| 560 1.239198 33.720300 2.000000
MO| 561 1.240891 33.766362 2.000000
MO| 562 1.242407 33.807624 2.000000
MO| 563 1.246619 33.922241 2.000000
MO| 564 1.248903 33.984390 2.000000
MO| 565 1.251466 34.054129 2.000000
MO| 566 1.253100 34.098580 2.000000
MO| 567 1.254376 34.133314 2.000000
MO| 568 1.259837 34.281910 2.000000
MO| 569 1.266798 34.471334 2.000000
MO| 570 1.272289 34.620747 2.000000
MO| 571 1.274126 34.670733 2.000000
MO| 572 1.275731 34.714403 2.000000
MO| 573 1.288727 35.068043 2.000000
MO| 574 1.296180 35.270848 2.000000
MO| 575 1.306766 35.558911 2.000000
MO| 576 1.337567 36.397044 2.000000
MO| 577 1.339301 36.444239 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 1.339301 a.u. 36.444239 eV
6 OT LS 0.19E+00 9.7 -1322.3833574608
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 6
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 -0.704045 -19.158036 2.000000
MO| 2 -0.702474 -19.115279 2.000000
MO| 3 -0.701176 -19.079973 2.000000
MO| 4 -0.700173 -19.052678 2.000000
MO| 5 -0.699703 -19.039890 2.000000
MO| 6 -0.699499 -19.034334 2.000000
MO| 7 -0.698390 -19.004155 2.000000
MO| 8 -0.697881 -18.990309 2.000000
MO| 9 -0.697547 -18.981229 2.000000
MO| 10 -0.697362 -18.976178 2.000000
MO| 11 -0.696784 -18.960449 2.000000
MO| 12 -0.695837 -18.934700 2.000000
MO| 13 -0.695745 -18.932178 2.000000
MO| 14 -0.694648 -18.902328 2.000000
MO| 15 -0.693757 -18.878075 2.000000
MO| 16 -0.692974 -18.856783 2.000000
MO| 17 -0.692645 -18.847833 2.000000
MO| 18 -0.691767 -18.823941 2.000000
MO| 19 -0.691348 -18.812547 2.000000
MO| 20 -0.689915 -18.773541 2.000000
MO| 21 -0.689377 -18.758905 2.000000
MO| 22 -0.688971 -18.747860 2.000000
MO| 23 -0.688452 -18.733719 2.000000
MO| 24 -0.687359 -18.703997 2.000000
MO| 25 -0.687184 -18.699222 2.000000
MO| 26 -0.684787 -18.634008 2.000000
MO| 27 -0.683426 -18.596963 2.000000
MO| 28 -0.681046 -18.532199 2.000000
MO| 29 -0.680697 -18.522710 2.000000
MO| 30 -0.679936 -18.501987 2.000000
MO| 31 -0.679028 -18.477298 2.000000
MO| 32 -0.678206 -18.454923 2.000000
MO| 33 -0.677084 -18.424382 2.000000
MO| 34 -0.675959 -18.393790 2.000000
MO| 35 -0.674342 -18.349783 2.000000
MO| 36 -0.673100 -18.315984 2.000000
MO| 37 -0.670723 -18.251303 2.000000
MO| 38 -0.669466 -18.217084 2.000000
MO| 39 -0.667925 -18.175174 2.000000
MO| 40 -0.666437 -18.134669 2.000000
MO| 41 -0.664742 -18.088553 2.000000
MO| 42 -0.663856 -18.064429 2.000000
MO| 43 -0.662196 -18.019262 2.000000
MO| 44 -0.660387 -17.970035 2.000000
MO| 45 -0.657431 -17.889594 2.000000
MO| 46 -0.657205 -17.883457 2.000000
MO| 47 -0.655157 -17.827732 2.000000
MO| 48 -0.653802 -17.790857 2.000000
MO| 49 -0.652256 -17.748786 2.000000
MO| 50 -0.650078 -17.689527 2.000000
MO| 51 -0.648441 -17.644987 2.000000
MO| 52 -0.645932 -17.576693 2.000000
MO| 53 -0.644242 -17.530711 2.000000
MO| 54 -0.642620 -17.486584 2.000000
MO| 55 -0.639974 -17.414571 2.000000
MO| 56 -0.638563 -17.376170 2.000000
MO| 57 -0.635980 -17.305896 2.000000
MO| 58 -0.634416 -17.263347 2.000000
MO| 59 -0.631573 -17.185981 2.000000
MO| 60 -0.629882 -17.139950 2.000000
MO| 61 -0.628502 -17.102416 2.000000
MO| 62 -0.625975 -17.033641 2.000000
MO| 63 -0.623525 -16.966968 2.000000
MO| 64 -0.622039 -16.926543 2.000000
MO| 65 -0.618374 -16.826815 2.000000
MO| 66 -0.616798 -16.783924 2.000000
MO| 67 -0.614649 -16.725462 2.000000
MO| 68 -0.611900 -16.650645 2.000000
MO| 69 -0.610823 -16.621329 2.000000
MO| 70 -0.608418 -16.555889 2.000000
MO| 71 -0.604725 -16.455397 2.000000
MO| 72 -0.603117 -16.411637 2.000000
MO| 73 -0.600009 -16.327066 2.000000
MO| 74 -0.598078 -16.274518 2.000000
MO| 75 -0.596444 -16.230077 2.000000
MO| 76 -0.594414 -16.174838 2.000000
MO| 77 -0.590278 -16.062269 2.000000
MO| 78 -0.588543 -16.015076 2.000000
MO| 79 -0.586205 -15.951440 2.000000
MO| 80 -0.582425 -15.848599 2.000000
MO| 81 -0.580876 -15.806442 2.000000
MO| 82 -0.578615 -15.744910 2.000000
MO| 83 -0.575393 -15.657239 2.000000
MO| 84 -0.573826 -15.614592 2.000000
MO| 85 -0.569673 -15.501586 2.000000
MO| 86 -0.568151 -15.460166 2.000000
MO| 87 -0.566264 -15.408819 2.000000
MO| 88 -0.563355 -15.329669 2.000000
MO| 89 -0.560913 -15.263230 2.000000
MO| 90 -0.557051 -15.158120 2.000000
MO| 91 -0.555158 -15.106607 2.000000
MO| 92 -0.551980 -15.020149 2.000000
MO| 93 -0.551324 -15.002293 2.000000
MO| 94 -0.547540 -14.899329 2.000000
MO| 95 -0.545470 -14.842987 2.000000
MO| 96 -0.541643 -14.738861 2.000000
MO| 97 -0.539222 -14.672988 2.000000
MO| 98 -0.538509 -14.653574 2.000000
MO| 99 -0.532798 -14.498168 2.000000
MO| 100 -0.530774 -14.443087 2.000000
MO| 101 -0.530542 -14.436778 2.000000
MO| 102 -0.527999 -14.367577 2.000000
MO| 103 -0.525129 -14.289493 2.000000
MO| 104 -0.521318 -14.185780 2.000000
MO| 105 -0.520343 -14.159261 2.000000
MO| 106 -0.517958 -14.094366 2.000000
MO| 107 -0.516650 -14.058754 2.000000
MO| 108 -0.512948 -13.958016 2.000000
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MO| 531 -0.169207 -4.604367 2.000000
MO| 532 -0.168691 -4.590309 2.000000
MO| 533 -0.168247 -4.578232 2.000000
MO| 534 -0.168007 -4.571696 2.000000
MO| 535 -0.167447 -4.556473 2.000000
MO| 536 -0.167184 -4.549299 2.000000
MO| 537 -0.167113 -4.547389 2.000000
MO| 538 -0.166520 -4.531238 2.000000
MO| 539 -0.166077 -4.519172 2.000000
MO| 540 -0.165696 -4.508815 2.000000
MO| 541 -0.165531 -4.504314 2.000000
MO| 542 -0.165136 -4.493577 2.000000
MO| 543 -0.164218 -4.468612 2.000000
MO| 544 -0.163910 -4.460214 2.000000
MO| 545 -0.163784 -4.456785 2.000000
MO| 546 -0.162821 -4.430592 2.000000
MO| 547 -0.162757 -4.428847 2.000000
MO| 548 -0.162320 -4.416949 2.000000
MO| 549 -0.162157 -4.412524 2.000000
MO| 550 -0.162092 -4.410737 2.000000
MO| 551 -0.160803 -4.375670 2.000000
MO| 552 -0.160357 -4.363531 2.000000
MO| 553 -0.160091 -4.356290 2.000000
MO| 554 -0.159196 -4.331933 2.000000
MO| 555 -0.158894 -4.323735 2.000000
MO| 556 -0.158389 -4.309980 2.000000
MO| 557 -0.157899 -4.296647 2.000000
MO| 558 -0.157010 -4.272464 2.000000
MO| 559 -0.156517 -4.259033 2.000000
MO| 560 -0.155866 -4.241341 2.000000
MO| 561 -0.155323 -4.226567 2.000000
MO| 562 -0.154947 -4.216326 2.000000
MO| 563 -0.154652 -4.208299 2.000000
MO| 564 -0.153967 -4.189667 2.000000
MO| 565 -0.153308 -4.171722 2.000000
MO| 566 -0.152731 -4.156018 2.000000
MO| 567 -0.151584 -4.124812 2.000000
MO| 568 -0.151323 -4.117700 2.000000
MO| 569 -0.151190 -4.114081 2.000000
MO| 570 -0.150600 -4.098026 2.000000
MO| 571 -0.150305 -4.090014 2.000000
MO| 572 -0.149203 -4.060033 2.000000
MO| 573 -0.148231 -4.033574 2.000000
MO| 574 -0.144399 -3.929285 2.000000
MO| 575 -0.141709 -3.856088 2.000000
MO| 576 -0.140834 -3.832296 2.000000
MO| 577 -0.139988 -3.809258 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): -0.139988 a.u. -3.809258 eV
7 OT CG 0.19E+00 10.5 0.00000376 -1322.3833667385 -5.11E-05
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 7
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 0.362438 9.862426 2.000000
MO| 2 0.377020 10.259238 2.000000
MO| 3 0.379787 10.334532 2.000000
MO| 4 0.380962 10.366509 2.000000
MO| 5 0.384288 10.457015 2.000000
MO| 6 0.385609 10.492960 2.000000
MO| 7 0.388804 10.579903 2.000000
MO| 8 0.394102 10.724074 2.000000
MO| 9 0.395783 10.769813 2.000000
MO| 10 0.396280 10.783329 2.000000
MO| 11 0.398476 10.843078 2.000000
MO| 12 0.399328 10.866262 2.000000
MO| 13 0.401259 10.918822 2.000000
MO| 14 0.402821 10.961320 2.000000
MO| 15 0.404235 10.999781 2.000000
MO| 16 0.406264 11.054998 2.000000
MO| 17 0.407463 11.087632 2.000000
MO| 18 0.409383 11.139891 2.000000
MO| 19 0.411289 11.191742 2.000000
MO| 20 0.412471 11.223902 2.000000
MO| 21 0.414835 11.288242 2.000000
MO| 22 0.416468 11.332676 2.000000
MO| 23 0.417741 11.367303 2.000000
MO| 24 0.418803 11.396213 2.000000
MO| 25 0.421387 11.466516 2.000000
MO| 26 0.422474 11.496093 2.000000
MO| 27 0.426597 11.608292 2.000000
MO| 28 0.427823 11.641653 2.000000
MO| 29 0.429779 11.694871 2.000000
MO| 30 0.431301 11.736302 2.000000
MO| 31 0.433045 11.783765 2.000000
MO| 32 0.434836 11.832497 2.000000
MO| 33 0.439809 11.967799 2.000000
MO| 34 0.442733 12.047369 2.000000
MO| 35 0.444092 12.084363 2.000000
MO| 36 0.447273 12.170904 2.000000
MO| 37 0.451899 12.296808 2.000000
MO| 38 0.452026 12.300244 2.000000
MO| 39 0.453691 12.345554 2.000000
MO| 40 0.456602 12.424769 2.000000
MO| 41 0.458747 12.483131 2.000000
MO| 42 0.462262 12.578786 2.000000
MO| 43 0.463192 12.604104 2.000000
MO| 44 0.465163 12.657716 2.000000
MO| 45 0.466683 12.699081 2.000000
MO| 46 0.468862 12.758396 2.000000
MO| 47 0.473822 12.893347 2.000000
MO| 48 0.476625 12.969618 2.000000
MO| 49 0.480035 13.062419 2.000000
MO| 50 0.481957 13.114711 2.000000
MO| 51 0.484674 13.188654 2.000000
MO| 52 0.486928 13.249977 2.000000
MO| 53 0.490014 13.333966 2.000000
MO| 54 0.493791 13.436748 2.000000
MO| 55 0.495270 13.476976 2.000000
MO| 56 0.499860 13.601892 2.000000
MO| 57 0.502323 13.668896 2.000000
MO| 58 0.505411 13.752937 2.000000
MO| 59 0.510189 13.882955 2.000000
MO| 60 0.511924 13.930167 2.000000
MO| 61 0.513939 13.984979 2.000000
MO| 62 0.518406 14.106546 2.000000
MO| 63 0.521261 14.184242 2.000000
MO| 64 0.523256 14.238511 2.000000
MO| 65 0.525998 14.313135 2.000000
MO| 66 0.529828 14.417356 2.000000
MO| 67 0.531615 14.465987 2.000000
MO| 68 0.534169 14.535479 2.000000
MO| 69 0.535569 14.573564 2.000000
MO| 70 0.536166 14.589815 2.000000
MO| 71 0.537091 14.614983 2.000000
MO| 72 0.541149 14.725412 2.000000
MO| 73 0.541377 14.731610 2.000000
MO| 74 0.543455 14.788150 2.000000
MO| 75 0.545856 14.853488 2.000000
MO| 76 0.546887 14.881549 2.000000
MO| 77 0.548094 14.914388 2.000000
MO| 78 0.549114 14.942143 2.000000
MO| 79 0.550340 14.975520 2.000000
MO| 80 0.551628 15.010570 2.000000
MO| 81 0.553080 15.050074 2.000000
MO| 82 0.555020 15.102860 2.000000
MO| 83 0.556358 15.139264 2.000000
MO| 84 0.558799 15.205706 2.000000
MO| 85 0.560719 15.257928 2.000000
MO| 86 0.561684 15.284198 2.000000
MO| 87 0.563653 15.337776 2.000000
MO| 88 0.563813 15.342139 2.000000
MO| 89 0.564482 15.360333 2.000000
MO| 90 0.565690 15.393202 2.000000
MO| 91 0.567681 15.447393 2.000000
MO| 92 0.568047 15.457344 2.000000
MO| 93 0.568815 15.478247 2.000000
MO| 94 0.570930 15.535808 2.000000
MO| 95 0.571730 15.557575 2.000000
MO| 96 0.572458 15.577365 2.000000
MO| 97 0.573542 15.606862 2.000000
MO| 98 0.574550 15.634289 2.000000
MO| 99 0.575085 15.648866 2.000000
MO| 100 0.577521 15.715144 2.000000
MO| 101 0.577877 15.724831 2.000000
MO| 102 0.579098 15.758060 2.000000
MO| 103 0.580285 15.790364 2.000000
MO| 104 0.582172 15.841696 2.000000
MO| 105 0.582632 15.854210 2.000000
MO| 106 0.584255 15.898389 2.000000
MO| 107 0.584887 15.915576 2.000000
MO| 108 0.587148 15.977100 2.000000
MO| 109 0.587708 15.992357 2.000000
MO| 110 0.588924 16.025443 2.000000
MO| 111 0.589668 16.045688 2.000000
MO| 112 0.590782 16.076006 2.000000
MO| 113 0.591225 16.088052 2.000000
MO| 114 0.593206 16.141946 2.000000
MO| 115 0.594497 16.177086 2.000000
MO| 116 0.594656 16.181413 2.000000
MO| 117 0.595389 16.201359 2.000000
MO| 118 0.595814 16.212936 2.000000
MO| 119 0.596997 16.245116 2.000000
MO| 120 0.598407 16.283490 2.000000
MO| 121 0.598927 16.297619 2.000000
MO| 122 0.600270 16.334186 2.000000
MO| 123 0.600782 16.348108 2.000000
MO| 124 0.601372 16.364175 2.000000
MO| 125 0.603167 16.413017 2.000000
MO| 126 0.604273 16.443109 2.000000
MO| 127 0.605079 16.465044 2.000000
MO| 128 0.606015 16.490512 2.000000
MO| 129 0.607153 16.521467 2.000000
MO| 130 0.608374 16.554711 2.000000
MO| 131 0.610051 16.600322 2.000000
MO| 132 0.611932 16.651510 2.000000
MO| 133 0.612061 16.655032 2.000000
MO| 134 0.612212 16.659122 2.000000
MO| 135 0.613824 16.703003 2.000000
MO| 136 0.614168 16.712374 2.000000
MO| 137 0.615536 16.749599 2.000000
MO| 138 0.617003 16.789504 2.000000
MO| 139 0.617369 16.799476 2.000000
MO| 140 0.617970 16.815816 2.000000
MO| 141 0.619232 16.850152 2.000000
MO| 142 0.621326 16.907140 2.000000
MO| 143 0.621898 16.922693 2.000000
MO| 144 0.622382 16.935875 2.000000
MO| 145 0.623882 16.976702 2.000000
MO| 146 0.624585 16.995812 2.000000
MO| 147 0.625329 17.016061 2.000000
MO| 148 0.625615 17.023860 2.000000
MO| 149 0.626539 17.048987 2.000000
MO| 150 0.627686 17.080198 2.000000
MO| 151 0.628820 17.111053 2.000000
MO| 152 0.629311 17.124415 2.000000
MO| 153 0.629961 17.142124 2.000000
MO| 154 0.631605 17.186835 2.000000
MO| 155 0.632057 17.199144 2.000000
MO| 156 0.633622 17.241729 2.000000
MO| 157 0.634001 17.252038 2.000000
MO| 158 0.635064 17.280960 2.000000
MO| 159 0.636151 17.310547 2.000000
MO| 160 0.636504 17.320163 2.000000
MO| 161 0.637909 17.358395 2.000000
MO| 162 0.639440 17.400034 2.000000
MO| 163 0.639905 17.412701 2.000000
MO| 164 0.640587 17.431261 2.000000
MO| 165 0.642223 17.475772 2.000000
MO| 166 0.643313 17.505440 2.000000
MO| 167 0.644041 17.525251 2.000000
MO| 168 0.644475 17.537065 2.000000
MO| 169 0.646891 17.602793 2.000000
MO| 170 0.647446 17.617896 2.000000
MO| 171 0.647891 17.630005 2.000000
MO| 172 0.648671 17.651223 2.000000
MO| 173 0.649901 17.684695 2.000000
MO| 174 0.651036 17.715597 2.000000
MO| 175 0.652318 17.750463 2.000000
MO| 176 0.653370 17.779110 2.000000
MO| 177 0.654397 17.807039 2.000000
MO| 178 0.656017 17.851123 2.000000
MO| 179 0.657268 17.885178 2.000000
MO| 180 0.658306 17.913419 2.000000
MO| 181 0.659629 17.949428 2.000000
MO| 182 0.660495 17.972973 2.000000
MO| 183 0.661663 18.004771 2.000000
MO| 184 0.662450 18.026176 2.000000
MO| 185 0.662684 18.032551 2.000000
MO| 186 0.664135 18.072031 2.000000
MO| 187 0.665430 18.107278 2.000000
MO| 188 0.666068 18.124643 2.000000
MO| 189 0.667917 18.174940 2.000000
MO| 190 0.668085 18.179526 2.000000
MO| 191 0.669285 18.212159 2.000000
MO| 192 0.670625 18.248642 2.000000
MO| 193 0.671756 18.279415 2.000000
MO| 194 0.673165 18.317750 2.000000
MO| 195 0.674667 18.358635 2.000000
MO| 196 0.675299 18.375830 2.000000
MO| 197 0.678029 18.450113 2.000000
MO| 198 0.678246 18.456018 2.000000
MO| 199 0.679165 18.481020 2.000000
MO| 200 0.680727 18.523519 2.000000
MO| 201 0.681914 18.555835 2.000000
MO| 202 0.683413 18.596609 2.000000
MO| 203 0.684082 18.614824 2.000000
MO| 204 0.685050 18.641157 2.000000
MO| 205 0.686142 18.670866 2.000000
MO| 206 0.686617 18.683806 2.000000
MO| 207 0.687886 18.718333 2.000000
MO| 208 0.688437 18.733318 2.000000
MO| 209 0.689157 18.752920 2.000000
MO| 210 0.691385 18.813533 2.000000
MO| 211 0.692055 18.831779 2.000000
MO| 212 0.692587 18.846243 2.000000
MO| 213 0.694471 18.897528 2.000000
MO| 214 0.695473 18.924790 2.000000
MO| 215 0.695589 18.927928 2.000000
MO| 216 0.697330 18.975323 2.000000
MO| 217 0.698587 19.009532 2.000000
MO| 218 0.700019 19.048483 2.000000
MO| 219 0.700985 19.074765 2.000000
MO| 220 0.703197 19.134972 2.000000
MO| 221 0.704679 19.175304 2.000000
MO| 222 0.705808 19.206000 2.000000
MO| 223 0.706926 19.236442 2.000000
MO| 224 0.707847 19.261489 2.000000
MO| 225 0.708187 19.270761 2.000000
MO| 226 0.709703 19.312008 2.000000
MO| 227 0.711189 19.352434 2.000000
MO| 228 0.713017 19.402181 2.000000
MO| 229 0.713999 19.428901 2.000000
MO| 230 0.715288 19.463989 2.000000
MO| 231 0.716574 19.498966 2.000000
MO| 232 0.718508 19.551606 2.000000
MO| 233 0.719450 19.577219 2.000000
MO| 234 0.721334 19.628493 2.000000
MO| 235 0.723675 19.692192 2.000000
MO| 236 0.725035 19.729201 2.000000
MO| 237 0.725927 19.753480 2.000000
MO| 238 0.727619 19.799507 2.000000
MO| 239 0.728176 19.814675 2.000000
MO| 240 0.729697 19.856071 2.000000
MO| 241 0.729984 19.863885 2.000000
MO| 242 0.732029 19.919509 2.000000
MO| 243 0.735415 20.011667 2.000000
MO| 244 0.737035 20.055753 2.000000
MO| 245 0.739749 20.129598 2.000000
MO| 246 0.741471 20.176454 2.000000
MO| 247 0.743749 20.238441 2.000000
MO| 248 0.745999 20.299671 2.000000
MO| 249 0.748147 20.358102 2.000000
MO| 250 0.749103 20.384138 2.000000
MO| 251 0.750328 20.417472 2.000000
MO| 252 0.751100 20.438482 2.000000
MO| 253 0.752943 20.488617 2.000000
MO| 254 0.756556 20.586926 2.000000
MO| 255 0.758299 20.634358 2.000000
MO| 256 0.759823 20.675842 2.000000
MO| 257 0.760218 20.686577 2.000000
MO| 258 0.761788 20.729313 2.000000
MO| 259 0.764355 20.799167 2.000000
MO| 260 0.765308 20.825096 2.000000
MO| 261 0.765451 20.828981 2.000000
MO| 262 0.767764 20.891917 2.000000
MO| 263 0.768434 20.910152 2.000000
MO| 264 0.769933 20.950942 2.000000
MO| 265 0.770327 20.961667 2.000000
MO| 266 0.774010 21.061893 2.000000
MO| 267 0.775591 21.104915 2.000000
MO| 268 0.775698 21.107819 2.000000
MO| 269 0.776316 21.124642 2.000000
MO| 270 0.777689 21.161987 2.000000
MO| 271 0.779799 21.219406 2.000000
MO| 272 0.780083 21.227133 2.000000
MO| 273 0.780860 21.248271 2.000000
MO| 274 0.781184 21.257098 2.000000
MO| 275 0.782937 21.304789 2.000000
MO| 276 0.784342 21.343028 2.000000
MO| 277 0.787467 21.428062 2.000000
MO| 278 0.787641 21.432794 2.000000
MO| 279 0.788745 21.462838 2.000000
MO| 280 0.790536 21.511579 2.000000
MO| 281 0.790798 21.518713 2.000000
MO| 282 0.791663 21.542243 2.000000
MO| 283 0.793040 21.579723 2.000000
MO| 284 0.795368 21.643070 2.000000
MO| 285 0.795845 21.656038 2.000000
MO| 286 0.797553 21.702530 2.000000
MO| 287 0.798547 21.729570 2.000000
MO| 288 0.799450 21.754128 2.000000
MO| 289 0.800086 21.771436 2.000000
MO| 290 0.801461 21.808867 2.000000
MO| 291 0.803360 21.860525 2.000000
MO| 292 0.804056 21.879469 2.000000
MO| 293 0.804950 21.903814 2.000000
MO| 294 0.806741 21.952541 2.000000
MO| 295 0.807555 21.974692 2.000000
MO| 296 0.809618 22.030832 2.000000
MO| 297 0.810080 22.043402 2.000000
MO| 298 0.812149 22.099700 2.000000
MO| 299 0.813266 22.130099 2.000000
MO| 300 0.814558 22.165256 2.000000
MO| 301 0.815381 22.187636 2.000000
MO| 302 0.815982 22.204013 2.000000
MO| 303 0.816495 22.217963 2.000000
MO| 304 0.817956 22.257712 2.000000
MO| 305 0.818330 22.267894 2.000000
MO| 306 0.819870 22.309785 2.000000
MO| 307 0.820951 22.339212 2.000000
MO| 308 0.821148 22.344577 2.000000
MO| 309 0.822419 22.379163 2.000000
MO| 310 0.823449 22.407181 2.000000
MO| 311 0.824543 22.436946 2.000000
MO| 312 0.825935 22.474823 2.000000
MO| 313 0.826874 22.500378 2.000000
MO| 314 0.829925 22.583412 2.000000
MO| 315 0.830357 22.595163 2.000000
MO| 316 0.831618 22.629482 2.000000
MO| 317 0.832842 22.662784 2.000000
MO| 318 0.834207 22.699935 2.000000
MO| 319 0.834802 22.716111 2.000000
MO| 320 0.836810 22.770768 2.000000
MO| 321 0.836947 22.774476 2.000000
MO| 322 0.837275 22.783399 2.000000
MO| 323 0.838210 22.808844 2.000000
MO| 324 0.838743 22.823364 2.000000
MO| 325 0.839461 22.842902 2.000000
MO| 326 0.840530 22.871985 2.000000
MO| 327 0.842546 22.926856 2.000000
MO| 328 0.843319 22.947879 2.000000
MO| 329 0.843989 22.966098 2.000000
MO| 330 0.845392 23.004291 2.000000
MO| 331 0.847798 23.069744 2.000000
MO| 332 0.848387 23.085780 2.000000
MO| 333 0.849163 23.106905 2.000000
MO| 334 0.850731 23.149566 2.000000
MO| 335 0.851736 23.176911 2.000000
MO| 336 0.852407 23.195169 2.000000
MO| 337 0.854099 23.241227 2.000000
MO| 338 0.854544 23.253333 2.000000
MO| 339 0.855823 23.288127 2.000000
MO| 340 0.856680 23.311449 2.000000
MO| 341 0.857934 23.345568 2.000000
MO| 342 0.859241 23.381135 2.000000
MO| 343 0.859904 23.399190 2.000000
MO| 344 0.860090 23.404232 2.000000
MO| 345 0.861561 23.444278 2.000000
MO| 346 0.862467 23.468922 2.000000
MO| 347 0.863468 23.496153 2.000000
MO| 348 0.864812 23.532735 2.000000
MO| 349 0.866382 23.575461 2.000000
MO| 350 0.869255 23.653632 2.000000
MO| 351 0.869744 23.666943 2.000000
MO| 352 0.871385 23.711588 2.000000
MO| 353 0.871718 23.720645 2.000000
MO| 354 0.872471 23.741142 2.000000
MO| 355 0.873847 23.778580 2.000000
MO| 356 0.874513 23.796703 2.000000
MO| 357 0.875414 23.821220 2.000000
MO| 358 0.876627 23.854224 2.000000
MO| 359 0.877360 23.874177 2.000000
MO| 360 0.878166 23.896104 2.000000
MO| 361 0.879843 23.941734 2.000000
MO| 362 0.880705 23.965192 2.000000
MO| 363 0.881167 23.977775 2.000000
MO| 364 0.882857 24.023756 2.000000
MO| 365 0.883552 24.042676 2.000000
MO| 366 0.884960 24.080976 2.000000
MO| 367 0.885971 24.108488 2.000000
MO| 368 0.887936 24.161970 2.000000
MO| 369 0.889210 24.196637 2.000000
MO| 370 0.890097 24.220769 2.000000
MO| 371 0.891098 24.248007 2.000000
MO| 372 0.891823 24.267731 2.000000
MO| 373 0.893329 24.308724 2.000000
MO| 374 0.895085 24.356499 2.000000
MO| 375 0.895588 24.370198 2.000000
MO| 376 0.898017 24.436280 2.000000
MO| 377 0.898448 24.448017 2.000000
MO| 378 0.899504 24.476759 2.000000
MO| 379 0.899854 24.486263 2.000000
MO| 380 0.900173 24.494960 2.000000
MO| 381 0.902559 24.559867 2.000000
MO| 382 0.903343 24.581226 2.000000
MO| 383 0.906100 24.656238 2.000000
MO| 384 0.906393 24.664208 2.000000
MO| 385 0.908996 24.735027 2.000000
MO| 386 0.909113 24.738215 2.000000
MO| 387 0.911934 24.814988 2.000000
MO| 388 0.912726 24.836545 2.000000
MO| 389 0.913748 24.864338 2.000000
MO| 390 0.914274 24.878661 2.000000
MO| 391 0.915952 24.924331 2.000000
MO| 392 0.917388 24.963395 2.000000
MO| 393 0.919432 25.019024 2.000000
MO| 394 0.920210 25.040187 2.000000
MO| 395 0.921479 25.074707 2.000000
MO| 396 0.922098 25.091554 2.000000
MO| 397 0.924056 25.144845 2.000000
MO| 398 0.925260 25.177611 2.000000
MO| 399 0.928425 25.263718 2.000000
MO| 400 0.928939 25.277712 2.000000
MO| 401 0.931040 25.334876 2.000000
MO| 402 0.932578 25.376748 2.000000
MO| 403 0.934089 25.417859 2.000000
MO| 404 0.935182 25.447597 2.000000
MO| 405 0.935859 25.466011 2.000000
MO| 406 0.937589 25.513091 2.000000
MO| 407 0.938413 25.535520 2.000000
MO| 408 0.940457 25.591129 2.000000
MO| 409 0.940813 25.600835 2.000000
MO| 410 0.941613 25.622602 2.000000
MO| 411 0.942936 25.658603 2.000000
MO| 412 0.944402 25.698493 2.000000
MO| 413 0.945417 25.726102 2.000000
MO| 414 0.946357 25.751679 2.000000
MO| 415 0.948227 25.802566 2.000000
MO| 416 0.949763 25.844358 2.000000
MO| 417 0.950709 25.870111 2.000000
MO| 418 0.951002 25.878069 2.000000
MO| 419 0.951629 25.895131 2.000000
MO| 420 0.953774 25.953510 2.000000
MO| 421 0.956053 26.015537 2.000000
MO| 422 0.957031 26.042149 2.000000
MO| 423 0.958194 26.073784 2.000000
MO| 424 0.959679 26.114185 2.000000
MO| 425 0.960324 26.131753 2.000000
MO| 426 0.960672 26.141210 2.000000
MO| 427 0.962197 26.182724 2.000000
MO| 428 0.963114 26.207676 2.000000
MO| 429 0.964594 26.247929 2.000000
MO| 430 0.965506 26.272756 2.000000
MO| 431 0.966249 26.292968 2.000000
MO| 432 0.967317 26.322029 2.000000
MO| 433 0.969399 26.378688 2.000000
MO| 434 0.969923 26.392936 2.000000
MO| 435 0.971059 26.423868 2.000000
MO| 436 0.972264 26.456645 2.000000
MO| 437 0.973409 26.487816 2.000000
MO| 438 0.973819 26.498975 2.000000
MO| 439 0.974858 26.527223 2.000000
MO| 440 0.975657 26.548972 2.000000
MO| 441 0.976654 26.576095 2.000000
MO| 442 0.977398 26.596364 2.000000
MO| 443 0.978315 26.621316 2.000000
MO| 444 0.979343 26.649285 2.000000
MO| 445 0.980513 26.681107 2.000000
MO| 446 0.981488 26.707642 2.000000
MO| 447 0.983116 26.751948 2.000000
MO| 448 0.984474 26.788887 2.000000
MO| 449 0.985854 26.826456 2.000000
MO| 450 0.986694 26.849316 2.000000
MO| 451 0.987353 26.867237 2.000000
MO| 452 0.988295 26.892863 2.000000
MO| 453 0.988450 26.897097 2.000000
MO| 454 0.990882 26.963283 2.000000
MO| 455 0.992582 27.009523 2.000000
MO| 456 0.992969 27.020071 2.000000
MO| 457 0.993805 27.042816 2.000000
MO| 458 0.994591 27.064208 2.000000
MO| 459 0.995404 27.086333 2.000000
MO| 460 0.996416 27.113866 2.000000
MO| 461 0.997583 27.145627 2.000000
MO| 462 0.999441 27.196180 2.000000
MO| 463 0.999827 27.206669 2.000000
MO| 464 1.000754 27.231900 2.000000
MO| 465 1.001780 27.259816 2.000000
MO| 466 1.002840 27.288667 2.000000
MO| 467 1.004294 27.328224 2.000000
MO| 468 1.005808 27.369430 2.000000
MO| 469 1.007409 27.412983 2.000000
MO| 470 1.008531 27.443533 2.000000
MO| 471 1.009324 27.465103 2.000000
MO| 472 1.010417 27.494843 2.000000
MO| 473 1.010578 27.499231 2.000000
MO| 474 1.012715 27.557374 2.000000
MO| 475 1.013749 27.585507 2.000000
MO| 476 1.014597 27.608586 2.000000
MO| 477 1.014797 27.614039 2.000000
MO| 478 1.015499 27.633124 2.000000
MO| 479 1.017004 27.674083 2.000000
MO| 480 1.018517 27.715261 2.000000
MO| 481 1.019371 27.738507 2.000000
MO| 482 1.020116 27.758780 2.000000
MO| 483 1.022040 27.811119 2.000000
MO| 484 1.022452 27.822329 2.000000
MO| 485 1.023794 27.858864 2.000000
MO| 486 1.024756 27.885020 2.000000
MO| 487 1.025062 27.893363 2.000000
MO| 488 1.027062 27.947787 2.000000
MO| 489 1.028206 27.978899 2.000000
MO| 490 1.030169 28.032336 2.000000
MO| 491 1.031734 28.074918 2.000000
MO| 492 1.032178 28.086998 2.000000
MO| 493 1.033985 28.136150 2.000000
MO| 494 1.034443 28.148632 2.000000
MO| 495 1.036746 28.211284 2.000000
MO| 496 1.038537 28.260018 2.000000
MO| 497 1.039360 28.282413 2.000000
MO| 498 1.042407 28.365344 2.000000
MO| 499 1.043305 28.389783 2.000000
MO| 500 1.045524 28.450165 2.000000
MO| 501 1.045829 28.458445 2.000000
MO| 502 1.048224 28.523615 2.000000
MO| 503 1.048656 28.535384 2.000000
MO| 504 1.049902 28.569297 2.000000
MO| 505 1.052759 28.647024 2.000000
MO| 506 1.057204 28.767983 2.000000
MO| 507 1.059639 28.834232 2.000000
MO| 508 1.061421 28.882747 2.000000
MO| 509 1.065129 28.983625 2.000000
MO| 510 1.066906 29.031977 2.000000
MO| 511 1.067988 29.061419 2.000000
MO| 512 1.068503 29.075435 2.000000
MO| 513 1.070243 29.122795 2.000000
MO| 514 1.072197 29.175958 2.000000
MO| 515 1.072741 29.190774 2.000000
MO| 516 1.074298 29.233139 2.000000
MO| 517 1.081571 29.431049 2.000000
MO| 518 1.082697 29.461682 2.000000
MO| 519 1.088151 29.610092 2.000000
MO| 520 1.090214 29.666219 2.000000
MO| 521 1.102800 30.008703 2.000000
MO| 522 1.102897 30.011349 2.000000
MO| 523 1.107045 30.124232 2.000000
MO| 524 1.109217 30.183321 2.000000
MO| 525 1.109993 30.204449 2.000000
MO| 526 1.111320 30.240559 2.000000
MO| 527 1.114676 30.331890 2.000000
MO| 528 1.120325 30.485599 2.000000
MO| 529 1.129319 30.730345 2.000000
MO| 530 1.134461 30.870245 2.000000
MO| 531 1.137326 30.948216 2.000000
MO| 532 1.139348 31.003245 2.000000
MO| 533 1.143995 31.129695 2.000000
MO| 534 1.144248 31.136582 2.000000
MO| 535 1.146225 31.190358 2.000000
MO| 536 1.147277 31.219002 2.000000
MO| 537 1.149344 31.275230 2.000000
MO| 538 1.150817 31.315314 2.000000
MO| 539 1.158401 31.521682 2.000000
MO| 540 1.161218 31.598343 2.000000
MO| 541 1.161859 31.615803 2.000000
MO| 542 1.166743 31.748685 2.000000
MO| 543 1.170258 31.844342 2.000000
MO| 544 1.172782 31.913014 2.000000
MO| 545 1.174484 31.959331 2.000000
MO| 546 1.177201 32.033277 2.000000
MO| 547 1.179011 32.082521 2.000000
MO| 548 1.187313 32.308428 2.000000
MO| 549 1.191420 32.420198 2.000000
MO| 550 1.191887 32.432887 2.000000
MO| 551 1.194046 32.491641 2.000000
MO| 552 1.195274 32.525071 2.000000
MO| 553 1.198221 32.605238 2.000000
MO| 554 1.203633 32.752522 2.000000
MO| 555 1.204107 32.765419 2.000000
MO| 556 1.218835 33.166185 2.000000
MO| 557 1.225981 33.360629 2.000000
MO| 558 1.227715 33.407820 2.000000
MO| 559 1.236402 33.644212 2.000000
MO| 560 1.239204 33.720448 2.000000
MO| 561 1.240906 33.766781 2.000000
MO| 562 1.242425 33.808095 2.000000
MO| 563 1.246614 33.922093 2.000000
MO| 564 1.248912 33.984636 2.000000
MO| 565 1.251468 34.054177 2.000000
MO| 566 1.253106 34.098747 2.000000
MO| 567 1.254381 34.133432 2.000000
MO| 568 1.259828 34.281653 2.000000
MO| 569 1.266792 34.471166 2.000000
MO| 570 1.272289 34.620731 2.000000
MO| 571 1.274131 34.670860 2.000000
MO| 572 1.275728 34.714337 2.000000
MO| 573 1.288734 35.068239 2.000000
MO| 574 1.296173 35.270671 2.000000
MO| 575 1.306765 35.558883 2.000000
MO| 576 1.337568 36.397071 2.000000
MO| 577 1.339300 36.444199 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): 1.339300 a.u. 36.444199 eV
8 OT LS 0.11E+00 9.6 -1322.3833676782
MO| ENERGIES AND OCCUPATION NUMBERS AFTER SCF STEP 8
MO|
MO| Index Energy [a.u.] Energy [eV] Occupation
MO| 1 -0.703994 -19.156654 2.000000
MO| 2 -0.702431 -19.114122 2.000000
MO| 3 -0.701155 -19.079406 2.000000
MO| 4 -0.700178 -19.052805 2.000000
MO| 5 -0.699702 -19.039869 2.000000
MO| 6 -0.699522 -19.034952 2.000000
MO| 7 -0.698446 -19.005669 2.000000
MO| 8 -0.697922 -18.991435 2.000000
MO| 9 -0.697557 -18.981479 2.000000
MO| 10 -0.697383 -18.976744 2.000000
MO| 11 -0.696748 -18.959490 2.000000
MO| 12 -0.695834 -18.934611 2.000000
MO| 13 -0.695730 -18.931768 2.000000
MO| 14 -0.694695 -18.903612 2.000000
MO| 15 -0.693737 -18.877555 2.000000
MO| 16 -0.693013 -18.857831 2.000000
MO| 17 -0.692655 -18.848111 2.000000
MO| 18 -0.691853 -18.826291 2.000000
MO| 19 -0.691378 -18.813349 2.000000
MO| 20 -0.689908 -18.773364 2.000000
MO| 21 -0.689383 -18.759076 2.000000
MO| 22 -0.688950 -18.747287 2.000000
MO| 23 -0.688440 -18.733410 2.000000
MO| 24 -0.687392 -18.704875 2.000000
MO| 25 -0.687189 -18.699370 2.000000
MO| 26 -0.684758 -18.633208 2.000000
MO| 27 -0.683464 -18.598008 2.000000
MO| 28 -0.681063 -18.532661 2.000000
MO| 29 -0.680682 -18.522302 2.000000
MO| 30 -0.679968 -18.502866 2.000000
MO| 31 -0.679023 -18.477142 2.000000
MO| 32 -0.678205 -18.454885 2.000000
MO| 33 -0.677080 -18.424291 2.000000
MO| 34 -0.675985 -18.394495 2.000000
MO| 35 -0.674364 -18.350381 2.000000
MO| 36 -0.673082 -18.315493 2.000000
MO| 37 -0.670774 -18.252683 2.000000
MO| 38 -0.669440 -18.216381 2.000000
MO| 39 -0.667918 -18.174977 2.000000
MO| 40 -0.666470 -18.135571 2.000000
MO| 41 -0.664741 -18.088521 2.000000
MO| 42 -0.663877 -18.065016 2.000000
MO| 43 -0.662174 -18.018677 2.000000
MO| 44 -0.660433 -17.971288 2.000000
MO| 45 -0.657448 -17.890073 2.000000
MO| 46 -0.657198 -17.883265 2.000000
MO| 47 -0.655166 -17.827986 2.000000
MO| 48 -0.653795 -17.790666 2.000000
MO| 49 -0.652284 -17.749562 2.000000
MO| 50 -0.650077 -17.689508 2.000000
MO| 51 -0.648463 -17.645563 2.000000
MO| 52 -0.645940 -17.576911 2.000000
MO| 53 -0.644260 -17.531194 2.000000
MO| 54 -0.642634 -17.486965 2.000000
MO| 55 -0.639965 -17.414335 2.000000
MO| 56 -0.638591 -17.376942 2.000000
MO| 57 -0.635981 -17.305910 2.000000
MO| 58 -0.634420 -17.263456 2.000000
MO| 59 -0.631583 -17.186239 2.000000
MO| 60 -0.629892 -17.140233 2.000000
MO| 61 -0.628524 -17.103010 2.000000
MO| 62 -0.625984 -17.033903 2.000000
MO| 63 -0.623534 -16.967231 2.000000
MO| 64 -0.622064 -16.927217 2.000000
MO| 65 -0.618366 -16.826603 2.000000
MO| 66 -0.616820 -16.784519 2.000000
MO| 67 -0.614633 -16.725009 2.000000
MO| 68 -0.611921 -16.651209 2.000000
MO| 69 -0.610825 -16.621382 2.000000
MO| 70 -0.608432 -16.556269 2.000000
MO| 71 -0.604735 -16.455668 2.000000
MO| 72 -0.603127 -16.411929 2.000000
MO| 73 -0.600000 -16.326821 2.000000
MO| 74 -0.598101 -16.275156 2.000000
MO| 75 -0.596435 -16.229812 2.000000
MO| 76 -0.594455 -16.175933 2.000000
MO| 77 -0.590265 -16.061928 2.000000
MO| 78 -0.588583 -16.016170 2.000000
MO| 79 -0.586184 -15.950887 2.000000
MO| 80 -0.582434 -15.848838 2.000000
MO| 81 -0.580889 -15.806806 2.000000
MO| 82 -0.578623 -15.745138 2.000000
MO| 83 -0.575394 -15.657261 2.000000
MO| 84 -0.573834 -15.614820 2.000000
MO| 85 -0.569674 -15.501629 2.000000
MO| 86 -0.568160 -15.460426 2.000000
MO| 87 -0.566290 -15.409531 2.000000
MO| 88 -0.563342 -15.329324 2.000000
MO| 89 -0.560941 -15.263982 2.000000
MO| 90 -0.557064 -15.158492 2.000000
MO| 91 -0.555147 -15.106313 2.000000
MO| 92 -0.551984 -15.020255 2.000000
MO| 93 -0.551340 -15.002726 2.000000
MO| 94 -0.547566 -14.900022 2.000000
MO| 95 -0.545460 -14.842721 2.000000
MO| 96 -0.541674 -14.739692 2.000000
MO| 97 -0.539233 -14.673273 2.000000
MO| 98 -0.538519 -14.653844 2.000000
MO| 99 -0.532787 -14.497872 2.000000
MO| 100 -0.530797 -14.443721 2.000000
MO| 101 -0.530540 -14.436735 2.000000
MO| 102 -0.527980 -14.367078 2.000000
MO| 103 -0.525139 -14.289754 2.000000
MO| 104 -0.521304 -14.185393 2.000000
MO| 105 -0.520369 -14.159955 2.000000
MO| 106 -0.517955 -14.094279 2.000000
MO| 107 -0.516678 -14.059523 2.000000
MO| 108 -0.512978 -13.958835 2.000000
MO| 109 -0.509885 -13.874673 2.000000
MO| 110 -0.508900 -13.847863 2.000000
MO| 111 -0.505572 -13.757303 2.000000
MO| 112 -0.504366 -13.724501 2.000000
MO| 113 -0.502078 -13.662234 2.000000
MO| 114 -0.501068 -13.634756 2.000000
MO| 115 -0.498457 -13.563699 2.000000
MO| 116 -0.493302 -13.423426 2.000000
MO| 117 -0.491340 -13.370030 2.000000
MO| 118 -0.490496 -13.347086 2.000000
MO| 119 -0.489431 -13.318082 2.000000
MO| 120 -0.487036 -13.252937 2.000000
MO| 121 -0.485570 -13.213019 2.000000
MO| 122 -0.482241 -13.122443 2.000000
MO| 123 -0.481537 -13.103295 2.000000
MO| 124 -0.480495 -13.074934 2.000000
MO| 125 -0.477147 -12.983823 2.000000
MO| 126 -0.475352 -12.934987 2.000000
MO| 127 -0.473395 -12.881722 2.000000
MO| 128 -0.471850 -12.839687 2.000000
MO| 129 -0.471369 -12.826604 2.000000
MO| 130 -0.469244 -12.768788 2.000000
MO| 131 -0.467400 -12.718587 2.000000
MO| 132 -0.465784 -12.674622 2.000000
MO| 133 -0.464042 -12.627235 2.000000
MO| 134 -0.463290 -12.606773 2.000000
MO| 135 -0.460357 -12.526940 2.000000
MO| 136 -0.459882 -12.514018 2.000000
MO| 137 -0.458717 -12.482334 2.000000
MO| 138 -0.458595 -12.479012 2.000000
MO| 139 -0.457124 -12.438964 2.000000
MO| 140 -0.455661 -12.399160 2.000000
MO| 141 -0.455541 -12.395899 2.000000
MO| 142 -0.455204 -12.386734 2.000000
MO| 143 -0.454669 -12.372163 2.000000
MO| 144 -0.453889 -12.350938 2.000000
MO| 145 -0.453819 -12.349043 2.000000
MO| 146 -0.452490 -12.312873 2.000000
MO| 147 -0.452399 -12.310405 2.000000
MO| 148 -0.451638 -12.289683 2.000000
MO| 149 -0.451260 -12.279414 2.000000
MO| 150 -0.450736 -12.265149 2.000000
MO| 151 -0.450343 -12.254463 2.000000
MO| 152 -0.449199 -12.223323 2.000000
MO| 153 -0.449047 -12.219184 2.000000
MO| 154 -0.448773 -12.211746 2.000000
MO| 155 -0.448570 -12.206214 2.000000
MO| 156 -0.447882 -12.187487 2.000000
MO| 157 -0.447685 -12.182118 2.000000
MO| 158 -0.446979 -12.162925 2.000000
MO| 159 -0.446410 -12.147434 2.000000
MO| 160 -0.445807 -12.131013 2.000000
MO| 161 -0.445364 -12.118982 2.000000
MO| 162 -0.444056 -12.083367 2.000000
MO| 163 -0.443800 -12.076413 2.000000
MO| 164 -0.443172 -12.059331 2.000000
MO| 165 -0.441866 -12.023775 2.000000
MO| 166 -0.440938 -11.998523 2.000000
MO| 167 -0.440227 -11.979175 2.000000
MO| 168 -0.439564 -11.961154 2.000000
MO| 169 -0.438951 -11.944472 2.000000
MO| 170 -0.437561 -11.906650 2.000000
MO| 171 -0.436891 -11.888408 2.000000
MO| 172 -0.435672 -11.855235 2.000000
MO| 173 -0.435057 -11.838503 2.000000
MO| 174 -0.434788 -11.831179 2.000000
MO| 175 -0.434039 -11.810795 2.000000
MO| 176 -0.433753 -11.803025 2.000000
MO| 177 -0.432440 -11.767290 2.000000
MO| 178 -0.431404 -11.739104 2.000000
MO| 179 -0.428799 -11.668219 2.000000
MO| 180 -0.428359 -11.656252 2.000000
MO| 181 -0.426939 -11.617613 2.000000
MO| 182 -0.426333 -11.601119 2.000000
MO| 183 -0.424748 -11.557977 2.000000
MO| 184 -0.424042 -11.538769 2.000000
MO| 185 -0.423648 -11.528036 2.000000
MO| 186 -0.422720 -11.502793 2.000000
MO| 187 -0.421763 -11.476762 2.000000
MO| 188 -0.419361 -11.411405 2.000000
MO| 189 -0.418134 -11.377997 2.000000
MO| 190 -0.414261 -11.272606 2.000000
MO| 191 -0.412652 -11.228840 2.000000
MO| 192 -0.405074 -11.022624 2.000000
MO| 193 -0.361273 -9.830730 2.000000
MO| 194 -0.360974 -9.822614 2.000000
MO| 195 -0.359206 -9.774490 2.000000
MO| 196 -0.358363 -9.751544 2.000000
MO| 197 -0.357040 -9.715551 2.000000
MO| 198 -0.356083 -9.689513 2.000000
MO| 199 -0.354931 -9.658163 2.000000
MO| 200 -0.354578 -9.648547 2.000000
MO| 201 -0.353968 -9.631962 2.000000
MO| 202 -0.353412 -9.616837 2.000000
MO| 203 -0.352529 -9.592812 2.000000
MO| 204 -0.352258 -9.585415 2.000000
MO| 205 -0.350030 -9.524813 2.000000
MO| 206 -0.349761 -9.517474 2.000000
MO| 207 -0.348933 -9.494955 2.000000
MO| 208 -0.348221 -9.475565 2.000000
MO| 209 -0.347350 -9.451886 2.000000
MO| 210 -0.346645 -9.432701 2.000000
MO| 211 -0.346199 -9.420562 2.000000
MO| 212 -0.345526 -9.402236 2.000000
MO| 213 -0.344396 -9.371492 2.000000
MO| 214 -0.344146 -9.364684 2.000000
MO| 215 -0.343255 -9.340441 2.000000
MO| 216 -0.342899 -9.330746 2.000000
MO| 217 -0.342433 -9.318087 2.000000
MO| 218 -0.341984 -9.305863 2.000000
MO| 219 -0.341354 -9.288707 2.000000
MO| 220 -0.340262 -9.258990 2.000000
MO| 221 -0.339894 -9.248976 2.000000
MO| 222 -0.339421 -9.236108 2.000000
MO| 223 -0.338206 -9.203048 2.000000
MO| 224 -0.337019 -9.170758 2.000000
MO| 225 -0.336595 -9.159216 2.000000
MO| 226 -0.335770 -9.136754 2.000000
MO| 227 -0.335434 -9.127622 2.000000
MO| 228 -0.334136 -9.092291 2.000000
MO| 229 -0.333907 -9.086069 2.000000
MO| 230 -0.332869 -9.057813 2.000000
MO| 231 -0.332280 -9.041810 2.000000
MO| 232 -0.331587 -9.022935 2.000000
MO| 233 -0.331222 -9.013015 2.000000
MO| 234 -0.330980 -9.006415 2.000000
MO| 235 -0.330385 -8.990234 2.000000
MO| 236 -0.329498 -8.966087 2.000000
MO| 237 -0.328479 -8.938372 2.000000
MO| 238 -0.328061 -8.926981 2.000000
MO| 239 -0.325323 -8.852482 2.000000
MO| 240 -0.325031 -8.844547 2.000000
MO| 241 -0.324355 -8.826144 2.000000
MO| 242 -0.323867 -8.812875 2.000000
MO| 243 -0.323120 -8.792546 2.000000
MO| 244 -0.322300 -8.770238 2.000000
MO| 245 -0.321831 -8.757462 2.000000
MO| 246 -0.320904 -8.732242 2.000000
MO| 247 -0.319448 -8.692617 2.000000
MO| 248 -0.318279 -8.660815 2.000000
MO| 249 -0.317279 -8.633593 2.000000
MO| 250 -0.316315 -8.607357 2.000000
MO| 251 -0.314958 -8.570431 2.000000
MO| 252 -0.314622 -8.561308 2.000000
MO| 253 -0.313119 -8.520406 2.000000
MO| 254 -0.312750 -8.510359 2.000000
MO| 255 -0.312318 -8.498614 2.000000
MO| 256 -0.310731 -8.455411 2.000000
MO| 257 -0.310433 -8.447305 2.000000
MO| 258 -0.309823 -8.430711 2.000000
MO| 259 -0.309435 -8.420161 2.000000
MO| 260 -0.308598 -8.397376 2.000000
MO| 261 -0.308187 -8.386183 2.000000
MO| 262 -0.307003 -8.353966 2.000000
MO| 263 -0.306940 -8.352272 2.000000
MO| 264 -0.305894 -8.323811 2.000000
MO| 265 -0.305423 -8.310979 2.000000
MO| 266 -0.304613 -8.288942 2.000000
MO| 267 -0.304131 -8.275822 2.000000
MO| 268 -0.303053 -8.246489 2.000000
MO| 269 -0.302446 -8.229978 2.000000
MO| 270 -0.301949 -8.216459 2.000000
MO| 271 -0.300859 -8.186799 2.000000
MO| 272 -0.300379 -8.173734 2.000000
MO| 273 -0.299955 -8.162186 2.000000
MO| 274 -0.299437 -8.148098 2.000000
MO| 275 -0.298962 -8.135161 2.000000
MO| 276 -0.298654 -8.126786 2.000000
MO| 277 -0.298378 -8.119267 2.000000
MO| 278 -0.297841 -8.104667 2.000000
MO| 279 -0.296661 -8.072549 2.000000
MO| 280 -0.296439 -8.066509 2.000000
MO| 281 -0.295458 -8.039823 2.000000
MO| 282 -0.295022 -8.027955 2.000000
MO| 283 -0.294449 -8.012363 2.000000
MO| 284 -0.293045 -7.974162 2.000000
MO| 285 -0.292756 -7.966283 2.000000
MO| 286 -0.292451 -7.958000 2.000000
MO| 287 -0.291391 -7.929152 2.000000
MO| 288 -0.291129 -7.922023 2.000000
MO| 289 -0.290967 -7.917603 2.000000
MO| 290 -0.290179 -7.896182 2.000000
MO| 291 -0.290086 -7.893640 2.000000
MO| 292 -0.289014 -7.864477 2.000000
MO| 293 -0.288776 -7.857998 2.000000
MO| 294 -0.287613 -7.826358 2.000000
MO| 295 -0.286767 -7.803328 2.000000
MO| 296 -0.286206 -7.788070 2.000000
MO| 297 -0.285686 -7.773915 2.000000
MO| 298 -0.284976 -7.754604 2.000000
MO| 299 -0.284634 -7.745275 2.000000
MO| 300 -0.283599 -7.717134 2.000000
MO| 301 -0.281845 -7.669393 2.000000
MO| 302 -0.281729 -7.666244 2.000000
MO| 303 -0.281527 -7.660752 2.000000
MO| 304 -0.281232 -7.652700 2.000000
MO| 305 -0.280102 -7.621966 2.000000
MO| 306 -0.279917 -7.616924 2.000000
MO| 307 -0.279300 -7.600152 2.000000
MO| 308 -0.278379 -7.575076 2.000000
MO| 309 -0.277738 -7.557636 2.000000
MO| 310 -0.277379 -7.547855 2.000000
MO| 311 -0.275978 -7.509747 2.000000
MO| 312 -0.275852 -7.506312 2.000000
MO| 313 -0.275271 -7.490493 2.000000
MO| 314 -0.274791 -7.477447 2.000000
MO| 315 -0.274309 -7.464316 2.000000
MO| 316 -0.273366 -7.438662 2.000000
MO| 317 -0.272962 -7.427678 2.000000
MO| 318 -0.272881 -7.425468 2.000000
MO| 319 -0.272221 -7.407522 2.000000
MO| 320 -0.271749 -7.394679 2.000000
MO| 321 -0.270100 -7.349805 2.000000
MO| 322 -0.269927 -7.345092 2.000000
MO| 323 -0.269108 -7.322803 2.000000
MO| 324 -0.268397 -7.303465 2.000000
MO| 325 -0.267792 -7.286981 2.000000
MO| 326 -0.267169 -7.270043 2.000000
MO| 327 -0.266894 -7.262562 2.000000
MO| 328 -0.266024 -7.238885 2.000000
MO| 329 -0.265810 -7.233059 2.000000
MO| 330 -0.264349 -7.193296 2.000000
MO| 331 -0.263845 -7.179591 2.000000
MO| 332 -0.262036 -7.130370 2.000000
MO| 333 -0.261369 -7.112207 2.000000
MO| 334 -0.261060 -7.103805 2.000000
MO| 335 -0.260985 -7.101755 2.000000
MO| 336 -0.260248 -7.081702 2.000000
MO| 337 -0.259092 -7.050239 2.000000
MO| 338 -0.258689 -7.039278 2.000000
MO| 339 -0.257472 -7.006177 2.000000
MO| 340 -0.256469 -6.978879 2.000000
MO| 341 -0.256052 -6.967522 2.000000
MO| 342 -0.255247 -6.945630 2.000000
MO| 343 -0.254893 -6.935979 2.000000
MO| 344 -0.253967 -6.910789 2.000000
MO| 345 -0.253310 -6.892908 2.000000
MO| 346 -0.252412 -6.868491 2.000000
MO| 347 -0.252282 -6.864953 2.000000
MO| 348 -0.251717 -6.849563 2.000000
MO| 349 -0.250872 -6.826583 2.000000
MO| 350 -0.250350 -6.812376 2.000000
MO| 351 -0.250056 -6.804362 2.000000
MO| 352 -0.249324 -6.784463 2.000000
MO| 353 -0.248320 -6.757125 2.000000
MO| 354 -0.247757 -6.741798 2.000000
MO| 355 -0.247341 -6.730485 2.000000
MO| 356 -0.246263 -6.701144 2.000000
MO| 357 -0.245325 -6.675646 2.000000
MO| 358 -0.245113 -6.669862 2.000000
MO| 359 -0.244553 -6.654637 2.000000
MO| 360 -0.243926 -6.637550 2.000000
MO| 361 -0.243181 -6.617279 2.000000
MO| 362 -0.242774 -6.606227 2.000000
MO| 363 -0.242389 -6.595748 2.000000
MO| 364 -0.241980 -6.584608 2.000000
MO| 365 -0.240424 -6.542265 2.000000
MO| 366 -0.239917 -6.528473 2.000000
MO| 367 -0.239538 -6.518156 2.000000
MO| 368 -0.238629 -6.493419 2.000000
MO| 369 -0.238252 -6.483162 2.000000
MO| 370 -0.237679 -6.467562 2.000000
MO| 371 -0.236817 -6.444125 2.000000
MO| 372 -0.236512 -6.435811 2.000000
MO| 373 -0.236017 -6.422361 2.000000
MO| 374 -0.235807 -6.416629 2.000000
MO| 375 -0.234788 -6.388893 2.000000
MO| 376 -0.234611 -6.384089 2.000000
MO| 377 -0.233596 -6.356468 2.000000
MO| 378 -0.232688 -6.331755 2.000000
MO| 379 -0.232214 -6.318857 2.000000
MO| 380 -0.231642 -6.303313 2.000000
MO| 381 -0.230982 -6.285344 2.000000
MO| 382 -0.229582 -6.247257 2.000000
MO| 383 -0.229317 -6.240021 2.000000
MO| 384 -0.228821 -6.226550 2.000000
MO| 385 -0.228503 -6.217873 2.000000
MO| 386 -0.227720 -6.196572 2.000000
MO| 387 -0.226913 -6.174622 2.000000
MO| 388 -0.226356 -6.159470 2.000000
MO| 389 -0.226055 -6.151258 2.000000
MO| 390 -0.225519 -6.136687 2.000000
MO| 391 -0.225394 -6.133273 2.000000
MO| 392 -0.224884 -6.119414 2.000000
MO| 393 -0.224243 -6.101959 2.000000
MO| 394 -0.223466 -6.080823 2.000000
MO| 395 -0.223158 -6.072448 2.000000
MO| 396 -0.222376 -6.051163 2.000000
MO| 397 -0.221800 -6.035493 2.000000
MO| 398 -0.221573 -6.029295 2.000000
MO| 399 -0.220791 -6.008021 2.000000
MO| 400 -0.220297 -5.994574 2.000000
MO| 401 -0.219403 -5.970269 2.000000
MO| 402 -0.218760 -5.952775 2.000000
MO| 403 -0.218642 -5.949548 2.000000
MO| 404 -0.218007 -5.932279 2.000000
MO| 405 -0.217234 -5.911232 2.000000
MO| 406 -0.216652 -5.895409 2.000000
MO| 407 -0.215932 -5.875815 2.000000
MO| 408 -0.215279 -5.858039 2.000000
MO| 409 -0.215172 -5.855138 2.000000
MO| 410 -0.214629 -5.840355 2.000000
MO| 411 -0.214115 -5.826375 2.000000
MO| 412 -0.213353 -5.805643 2.000000
MO| 413 -0.212961 -5.794953 2.000000
MO| 414 -0.212609 -5.785379 2.000000
MO| 415 -0.211849 -5.764705 2.000000
MO| 416 -0.211474 -5.754506 2.000000
MO| 417 -0.211033 -5.742500 2.000000
MO| 418 -0.210569 -5.729873 2.000000
MO| 419 -0.210232 -5.720706 2.000000
MO| 420 -0.209956 -5.713204 2.000000
MO| 421 -0.209106 -5.690077 2.000000
MO| 422 -0.208441 -5.671965 2.000000
MO| 423 -0.207994 -5.659806 2.000000
MO| 424 -0.207552 -5.647770 2.000000
MO| 425 -0.207355 -5.642412 2.000000
MO| 426 -0.206557 -5.620709 2.000000
MO| 427 -0.205545 -5.593173 2.000000
MO| 428 -0.205284 -5.586055 2.000000
MO| 429 -0.205147 -5.582325 2.000000
MO| 430 -0.204389 -5.561704 2.000000
MO| 431 -0.204021 -5.551707 2.000000
MO| 432 -0.203699 -5.542929 2.000000
MO| 433 -0.203449 -5.536135 2.000000
MO| 434 -0.202876 -5.520549 2.000000
MO| 435 -0.202596 -5.512909 2.000000
MO| 436 -0.202482 -5.509809 2.000000
MO| 437 -0.202123 -5.500041 2.000000
MO| 438 -0.201544 -5.484302 2.000000
MO| 439 -0.201081 -5.471695 2.000000
MO| 440 -0.200908 -5.466988 2.000000
MO| 441 -0.200767 -5.463151 2.000000
MO| 442 -0.200431 -5.454009 2.000000
MO| 443 -0.199905 -5.439681 2.000000
MO| 444 -0.199418 -5.426446 2.000000
MO| 445 -0.198973 -5.414340 2.000000
MO| 446 -0.198457 -5.400292 2.000000
MO| 447 -0.198279 -5.395439 2.000000
MO| 448 -0.197767 -5.381503 2.000000
MO| 449 -0.197218 -5.366571 2.000000
MO| 450 -0.196749 -5.353822 2.000000
MO| 451 -0.196702 -5.352537 2.000000
MO| 452 -0.196349 -5.342935 2.000000
MO| 453 -0.196071 -5.335353 2.000000
MO| 454 -0.195341 -5.315502 2.000000
MO| 455 -0.194945 -5.304719 2.000000
MO| 456 -0.194347 -5.288455 2.000000
MO| 457 -0.194214 -5.284837 2.000000
MO| 458 -0.194133 -5.282626 2.000000
MO| 459 -0.193760 -5.272480 2.000000
MO| 460 -0.193189 -5.256935 2.000000
MO| 461 -0.192775 -5.245685 2.000000
MO| 462 -0.192625 -5.241585 2.000000
MO| 463 -0.192099 -5.227271 2.000000
MO| 464 -0.191865 -5.220904 2.000000
MO| 465 -0.191673 -5.215675 2.000000
MO| 466 -0.191103 -5.200185 2.000000
MO| 467 -0.190504 -5.183884 2.000000
MO| 468 -0.190299 -5.178297 2.000000
MO| 469 -0.189905 -5.167586 2.000000
MO| 470 -0.189898 -5.167380 2.000000
MO| 471 -0.189467 -5.155663 2.000000
MO| 472 -0.189002 -5.143010 2.000000
MO| 473 -0.188746 -5.136032 2.000000
MO| 474 -0.188496 -5.129234 2.000000
MO| 475 -0.187932 -5.113891 2.000000
MO| 476 -0.187722 -5.108180 2.000000
MO| 477 -0.187139 -5.092319 2.000000
MO| 478 -0.187049 -5.089849 2.000000
MO| 479 -0.186821 -5.083666 2.000000
MO| 480 -0.186433 -5.073107 2.000000
MO| 481 -0.186160 -5.065663 2.000000
MO| 482 -0.185628 -5.051197 2.000000
MO| 483 -0.185066 -5.035915 2.000000
MO| 484 -0.184784 -5.028224 2.000000
MO| 485 -0.184594 -5.023064 2.000000
MO| 486 -0.184274 -5.014353 2.000000
MO| 487 -0.184193 -5.012158 2.000000
MO| 488 -0.183838 -5.002486 2.000000
MO| 489 -0.183382 -4.990081 2.000000
MO| 490 -0.182971 -4.978895 2.000000
MO| 491 -0.182933 -4.977867 2.000000
MO| 492 -0.182245 -4.959150 2.000000
MO| 493 -0.182136 -4.956170 2.000000
MO| 494 -0.181864 -4.948781 2.000000
MO| 495 -0.181726 -4.945015 2.000000
MO| 496 -0.181620 -4.942120 2.000000
MO| 497 -0.181001 -4.925297 2.000000
MO| 498 -0.180727 -4.917819 2.000000
MO| 499 -0.180480 -4.911112 2.000000
MO| 500 -0.180026 -4.898748 2.000000
MO| 501 -0.179741 -4.891007 2.000000
MO| 502 -0.179302 -4.879067 2.000000
MO| 503 -0.178942 -4.869251 2.000000
MO| 504 -0.178413 -4.854859 2.000000
MO| 505 -0.178321 -4.852363 2.000000
MO| 506 -0.177385 -4.826880 2.000000
MO| 507 -0.177354 -4.826043 2.000000
MO| 508 -0.177182 -4.821358 2.000000
MO| 509 -0.176516 -4.803251 2.000000
MO| 510 -0.176460 -4.801727 2.000000
MO| 511 -0.176197 -4.794574 2.000000
MO| 512 -0.175887 -4.786123 2.000000
MO| 513 -0.175539 -4.776667 2.000000
MO| 514 -0.175108 -4.764940 2.000000
MO| 515 -0.174769 -4.755712 2.000000
MO| 516 -0.174603 -4.751191 2.000000
MO| 517 -0.174247 -4.741501 2.000000
MO| 518 -0.173699 -4.726585 2.000000
MO| 519 -0.173523 -4.721799 2.000000
MO| 520 -0.173280 -4.715182 2.000000
MO| 521 -0.172887 -4.704486 2.000000
MO| 522 -0.172583 -4.696215 2.000000
MO| 523 -0.172334 -4.689435 2.000000
MO| 524 -0.171506 -4.666928 2.000000
MO| 525 -0.171266 -4.660381 2.000000
MO| 526 -0.170808 -4.647933 2.000000
MO| 527 -0.170232 -4.632237 2.000000
MO| 528 -0.170026 -4.626634 2.000000
MO| 529 -0.169761 -4.619433 2.000000
MO| 530 -0.169338 -4.607934 2.000000
MO| 531 -0.169199 -4.604131 2.000000
MO| 532 -0.168727 -4.591283 2.000000
MO| 533 -0.168233 -4.577841 2.000000
MO| 534 -0.167987 -4.571157 2.000000
MO| 535 -0.167482 -4.557415 2.000000
MO| 536 -0.167161 -4.548674 2.000000
MO| 537 -0.167099 -4.546994 2.000000
MO| 538 -0.166540 -4.531782 2.000000
MO| 539 -0.166071 -4.519009 2.000000
MO| 540 -0.165697 -4.508857 2.000000
MO| 541 -0.165522 -4.504082 2.000000
MO| 542 -0.165143 -4.493777 2.000000
MO| 543 -0.164220 -4.468662 2.000000
MO| 544 -0.163897 -4.459858 2.000000
MO| 545 -0.163789 -4.456931 2.000000
MO| 546 -0.162826 -4.430717 2.000000
MO| 547 -0.162741 -4.428418 2.000000
MO| 548 -0.162321 -4.416981 2.000000
MO| 549 -0.162157 -4.412526 2.000000
MO| 550 -0.162089 -4.410656 2.000000
MO| 551 -0.160793 -4.375404 2.000000
MO| 552 -0.160319 -4.362491 2.000000
MO| 553 -0.160076 -4.355902 2.000000
MO| 554 -0.159174 -4.331338 2.000000
MO| 555 -0.158907 -4.324086 2.000000
MO| 556 -0.158369 -4.309427 2.000000
MO| 557 -0.157901 -4.296714 2.000000
MO| 558 -0.157039 -4.273252 2.000000
MO| 559 -0.156514 -4.258966 2.000000
MO| 560 -0.155911 -4.242548 2.000000
MO| 561 -0.155356 -4.227441 2.000000
MO| 562 -0.154920 -4.215597 2.000000
MO| 563 -0.154659 -4.208482 2.000000
MO| 564 -0.153955 -4.189327 2.000000
MO| 565 -0.153282 -4.171006 2.000000
MO| 566 -0.152687 -4.154813 2.000000
MO| 567 -0.151569 -4.124393 2.000000
MO| 568 -0.151295 -4.116943 2.000000
MO| 569 -0.151181 -4.113854 2.000000
MO| 570 -0.150589 -4.097742 2.000000
MO| 571 -0.150303 -4.089965 2.000000
MO| 572 -0.149195 -4.059811 2.000000
MO| 573 -0.148271 -4.034657 2.000000
MO| 574 -0.144492 -3.931837 2.000000
MO| 575 -0.141788 -3.858241 2.000000
MO| 576 -0.140874 -3.833372 2.000000
MO| 577 -0.140053 -3.811024 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): -0.140053 a.u. -3.811024 eV
9 OT CG 0.11E+00 10.5 0.00000074 -1322.3833687580 -2.02E-06
*** SCF run converged in 9 steps ***
Electronic density on regular grids: -1153.9999999995 0.0000000005
Core density on regular grids: 1153.9999999978 -0.0000000022
Total charge density on r-space grids: -0.0000000017
Total charge density g-space grids: -0.0000000017
Overlap energy of the core charge distribution: 0.00013722010679
Self energy of the core charge distribution: -3090.76586064787898
Core Hamiltonian energy: 1000.26918752584515
Hartree energy: 1247.98366639060373
Exchange-correlation energy: -369.14978970448419
Hartree-Fock Exchange energy: -109.95785785924157
Dispersion energy: -0.76285168296254
Total energy: -1322.38336875801156
outer SCF iter = 1 RMS gradient = 0.74E-06 energy = -1322.3833687580
outer SCF loop converged in 1 iterations or 9 steps
MO| EIGENVALUES AND OCCUPATION NUMBERS
MO|
MO| Index Eigenvalue [a.u.] Eigenvalue [eV] Occupation
MO| 1 -0.703994 -19.156654 2.000000
MO| 2 -0.702431 -19.114122 2.000000
MO| 3 -0.701155 -19.079406 2.000000
MO| 4 -0.700178 -19.052805 2.000000
MO| 5 -0.699702 -19.039869 2.000000
MO| 6 -0.699522 -19.034952 2.000000
MO| 7 -0.698446 -19.005669 2.000000
MO| 8 -0.697922 -18.991435 2.000000
MO| 9 -0.697557 -18.981479 2.000000
MO| 10 -0.697383 -18.976744 2.000000
MO| 11 -0.696748 -18.959490 2.000000
MO| 12 -0.695834 -18.934611 2.000000
MO| 13 -0.695730 -18.931768 2.000000
MO| 14 -0.694695 -18.903612 2.000000
MO| 15 -0.693737 -18.877555 2.000000
MO| 16 -0.693013 -18.857831 2.000000
MO| 17 -0.692655 -18.848111 2.000000
MO| 18 -0.691853 -18.826291 2.000000
MO| 19 -0.691378 -18.813349 2.000000
MO| 20 -0.689908 -18.773364 2.000000
MO| 21 -0.689383 -18.759076 2.000000
MO| 22 -0.688950 -18.747287 2.000000
MO| 23 -0.688440 -18.733410 2.000000
MO| 24 -0.687392 -18.704875 2.000000
MO| 25 -0.687189 -18.699370 2.000000
MO| 26 -0.684758 -18.633208 2.000000
MO| 27 -0.683464 -18.598008 2.000000
MO| 28 -0.681063 -18.532661 2.000000
MO| 29 -0.680682 -18.522302 2.000000
MO| 30 -0.679968 -18.502866 2.000000
MO| 31 -0.679023 -18.477142 2.000000
MO| 32 -0.678205 -18.454885 2.000000
MO| 33 -0.677080 -18.424291 2.000000
MO| 34 -0.675985 -18.394495 2.000000
MO| 35 -0.674364 -18.350381 2.000000
MO| 36 -0.673082 -18.315493 2.000000
MO| 37 -0.670774 -18.252683 2.000000
MO| 38 -0.669440 -18.216381 2.000000
MO| 39 -0.667918 -18.174977 2.000000
MO| 40 -0.666470 -18.135571 2.000000
MO| 41 -0.664741 -18.088521 2.000000
MO| 42 -0.663877 -18.065016 2.000000
MO| 43 -0.662174 -18.018677 2.000000
MO| 44 -0.660433 -17.971288 2.000000
MO| 45 -0.657448 -17.890073 2.000000
MO| 46 -0.657198 -17.883265 2.000000
MO| 47 -0.655166 -17.827986 2.000000
MO| 48 -0.653795 -17.790666 2.000000
MO| 49 -0.652284 -17.749562 2.000000
MO| 50 -0.650077 -17.689508 2.000000
MO| 51 -0.648463 -17.645563 2.000000
MO| 52 -0.645940 -17.576911 2.000000
MO| 53 -0.644260 -17.531194 2.000000
MO| 54 -0.642634 -17.486965 2.000000
MO| 55 -0.639965 -17.414335 2.000000
MO| 56 -0.638591 -17.376942 2.000000
MO| 57 -0.635981 -17.305910 2.000000
MO| 58 -0.634420 -17.263456 2.000000
MO| 59 -0.631583 -17.186239 2.000000
MO| 60 -0.629892 -17.140233 2.000000
MO| 61 -0.628524 -17.103010 2.000000
MO| 62 -0.625984 -17.033903 2.000000
MO| 63 -0.623534 -16.967231 2.000000
MO| 64 -0.622064 -16.927217 2.000000
MO| 65 -0.618366 -16.826603 2.000000
MO| 66 -0.616820 -16.784519 2.000000
MO| 67 -0.614633 -16.725009 2.000000
MO| 68 -0.611921 -16.651209 2.000000
MO| 69 -0.610825 -16.621382 2.000000
MO| 70 -0.608432 -16.556269 2.000000
MO| 71 -0.604735 -16.455668 2.000000
MO| 72 -0.603127 -16.411929 2.000000
MO| 73 -0.600000 -16.326821 2.000000
MO| 74 -0.598101 -16.275156 2.000000
MO| 75 -0.596435 -16.229812 2.000000
MO| 76 -0.594455 -16.175933 2.000000
MO| 77 -0.590265 -16.061928 2.000000
MO| 78 -0.588583 -16.016170 2.000000
MO| 79 -0.586184 -15.950887 2.000000
MO| 80 -0.582434 -15.848838 2.000000
MO| 81 -0.580889 -15.806806 2.000000
MO| 82 -0.578623 -15.745138 2.000000
MO| 83 -0.575394 -15.657261 2.000000
MO| 84 -0.573834 -15.614820 2.000000
MO| 85 -0.569674 -15.501629 2.000000
MO| 86 -0.568160 -15.460426 2.000000
MO| 87 -0.566290 -15.409531 2.000000
MO| 88 -0.563342 -15.329324 2.000000
MO| 89 -0.560941 -15.263982 2.000000
MO| 90 -0.557064 -15.158492 2.000000
MO| 91 -0.555147 -15.106313 2.000000
MO| 92 -0.551984 -15.020255 2.000000
MO| 93 -0.551340 -15.002726 2.000000
MO| 94 -0.547566 -14.900022 2.000000
MO| 95 -0.545460 -14.842721 2.000000
MO| 96 -0.541674 -14.739692 2.000000
MO| 97 -0.539233 -14.673273 2.000000
MO| 98 -0.538519 -14.653844 2.000000
MO| 99 -0.532787 -14.497872 2.000000
MO| 100 -0.530797 -14.443721 2.000000
MO| 101 -0.530540 -14.436735 2.000000
MO| 102 -0.527980 -14.367078 2.000000
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MO| 526 -0.170808 -4.647933 2.000000
MO| 527 -0.170232 -4.632237 2.000000
MO| 528 -0.170026 -4.626634 2.000000
MO| 529 -0.169761 -4.619433 2.000000
MO| 530 -0.169338 -4.607934 2.000000
MO| 531 -0.169199 -4.604131 2.000000
MO| 532 -0.168727 -4.591283 2.000000
MO| 533 -0.168233 -4.577841 2.000000
MO| 534 -0.167987 -4.571157 2.000000
MO| 535 -0.167482 -4.557415 2.000000
MO| 536 -0.167161 -4.548674 2.000000
MO| 537 -0.167099 -4.546994 2.000000
MO| 538 -0.166540 -4.531782 2.000000
MO| 539 -0.166071 -4.519009 2.000000
MO| 540 -0.165697 -4.508857 2.000000
MO| 541 -0.165522 -4.504082 2.000000
MO| 542 -0.165143 -4.493777 2.000000
MO| 543 -0.164220 -4.468662 2.000000
MO| 544 -0.163897 -4.459858 2.000000
MO| 545 -0.163789 -4.456931 2.000000
MO| 546 -0.162826 -4.430717 2.000000
MO| 547 -0.162741 -4.428418 2.000000
MO| 548 -0.162321 -4.416981 2.000000
MO| 549 -0.162157 -4.412526 2.000000
MO| 550 -0.162089 -4.410656 2.000000
MO| 551 -0.160793 -4.375404 2.000000
MO| 552 -0.160319 -4.362491 2.000000
MO| 553 -0.160076 -4.355902 2.000000
MO| 554 -0.159174 -4.331338 2.000000
MO| 555 -0.158907 -4.324086 2.000000
MO| 556 -0.158369 -4.309427 2.000000
MO| 557 -0.157901 -4.296714 2.000000
MO| 558 -0.157039 -4.273252 2.000000
MO| 559 -0.156514 -4.258966 2.000000
MO| 560 -0.155911 -4.242548 2.000000
MO| 561 -0.155356 -4.227441 2.000000
MO| 562 -0.154920 -4.215597 2.000000
MO| 563 -0.154659 -4.208482 2.000000
MO| 564 -0.153955 -4.189327 2.000000
MO| 565 -0.153282 -4.171006 2.000000
MO| 566 -0.152687 -4.154813 2.000000
MO| 567 -0.151569 -4.124393 2.000000
MO| 568 -0.151295 -4.116943 2.000000
MO| 569 -0.151181 -4.113854 2.000000
MO| 570 -0.150589 -4.097742 2.000000
MO| 571 -0.150303 -4.089965 2.000000
MO| 572 -0.149195 -4.059811 2.000000
MO| 573 -0.148271 -4.034657 2.000000
MO| 574 -0.144492 -3.931837 2.000000
MO| 575 -0.141788 -3.858241 2.000000
MO| 576 -0.140874 -3.833372 2.000000
MO| 577 -0.140053 -3.811024 2.000000
MO| Sum: 1154.000000
MO| E(Fermi): -0.140053 a.u. -3.811024 eV
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 C 1 4.245562 -0.245562
2 H 2 0.870958 0.129042
3 H 3 0.916068 0.083932
4 H 4 0.936012 0.063988
5 C 1 4.127209 -0.127209
6 H 2 0.920467 0.079533
7 H 3 0.940122 0.059878
8 C 1 4.276684 -0.276684
9 H 2 0.975683 0.024317
10 H 3 0.884245 0.115755
11 C 1 3.981100 0.018900
12 H 2 0.951547 0.048453
13 H 3 0.898681 0.101319
14 C 1 4.134452 -0.134452
15 H 2 0.919237 0.080763
16 H 3 0.946768 0.053232
17 C 1 4.301223 -0.301223
18 H 2 0.921724 0.078276
19 H 3 0.929532 0.070468
20 C 1 4.064684 -0.064684
21 H 2 0.943614 0.056386
22 H 3 0.934532 0.065468
23 C 1 4.057809 -0.057809
24 H 2 0.936309 0.063691
25 H 3 0.915253 0.084747
26 C 1 4.286626 -0.286626
27 H 2 0.945242 0.054758
28 H 3 0.906986 0.093014
29 C 1 4.137963 -0.137963
30 H 2 0.921274 0.078726
31 H 3 0.929998 0.070002
32 C 1 4.097483 -0.097483
33 H 2 0.885528 0.114472
34 H 3 0.930747 0.069253
35 C 1 4.147393 -0.147393
36 H 2 0.927911 0.072089
37 H 3 0.892634 0.107366
38 C 1 4.248168 -0.248168
39 H 2 0.946981 0.053019
40 H 3 0.897670 0.102330
41 C 1 4.179423 -0.179423
42 H 2 0.936900 0.063100
43 H 3 0.887376 0.112624
44 C 1 4.062843 -0.062843
45 H 2 0.897698 0.102302
46 H 3 0.920204 0.079796
47 C 1 4.233535 -0.233535
48 H 2 0.910404 0.089596
49 H 3 0.937154 0.062846
50 C 1 4.082993 -0.082993
51 H 2 0.886235 0.113765
52 H 3 0.949494 0.050506
53 C 1 4.129873 -0.129873
54 H 2 0.977190 0.022810
55 H 3 0.900493 0.099507
56 C 1 4.146736 -0.146736
57 H 2 0.938156 0.061844
58 H 3 0.931908 0.068092
59 C 1 4.270344 -0.270344
60 H 2 0.941529 0.058471
61 H 3 0.957027 0.042973
62 C 1 4.011710 -0.011710
63 H 2 0.892679 0.107321
64 H 3 0.969760 0.030240
65 C 1 4.031413 -0.031413
66 H 2 0.945985 0.054015
67 H 3 0.931243 0.068757
68 C 1 4.268224 -0.268224
69 H 2 0.938212 0.061788
70 H 3 0.950606 0.049394
71 C 1 4.065004 -0.065004
72 H 2 0.947481 0.052519
73 H 3 0.942293 0.057707
74 C 1 4.206907 -0.206907
75 H 2 0.950125 0.049875
76 H 3 0.921550 0.078450
77 C 1 4.034962 -0.034962
78 H 2 0.904936 0.095064
79 H 3 0.959936 0.040064
80 C 1 4.096391 -0.096391
81 H 2 0.956959 0.043041
82 H 3 0.915450 0.084550
83 C 1 4.304833 -0.304833
84 H 2 0.875462 0.124538
85 H 3 0.953902 0.046098
86 C 1 4.054463 -0.054463
87 H 2 0.936786 0.063214
88 H 3 0.941934 0.058066
89 C 1 4.023299 -0.023299
90 H 2 0.923870 0.076130
91 H 3 0.939572 0.060428
92 C 1 4.345160 -0.345160
93 H 2 0.971287 0.028713
94 H 3 0.878368 0.121632
95 C 1 4.026098 -0.026098
96 H 2 0.934883 0.065117
97 H 3 0.932603 0.067397
98 C 1 4.114295 -0.114295
99 H 2 0.879627 0.120373
100 H 3 0.958912 0.041088
101 C 1 4.222850 -0.222850
102 H 2 0.888492 0.111508
103 H 3 0.976278 0.023722
104 C 1 4.133098 -0.133098
105 H 2 0.893509 0.106491
106 H 3 0.966181 0.033819
107 C 1 4.069311 -0.069311
108 H 2 0.914251 0.085749
109 H 3 0.936301 0.063699
110 C 1 4.176739 -0.176739
111 H 2 0.907165 0.092835
112 H 3 0.946973 0.053027
113 C 1 4.111882 -0.111882
114 H 2 0.957248 0.042752
115 H 3 0.912656 0.087344
116 C 1 4.245716 -0.245716
117 H 2 0.929995 0.070005
118 H 3 0.937155 0.062845
119 C 1 4.105936 -0.105936
120 H 2 0.928997 0.071003
121 H 3 0.938139 0.061861
122 C 1 4.158383 -0.158383
123 H 2 0.907174 0.092826
124 H 3 0.885014 0.114986
125 C 1 4.161364 -0.161364
126 H 2 0.882968 0.117032
127 H 3 0.931498 0.068502
128 C 1 4.197112 -0.197112
129 H 2 0.902479 0.097521
130 H 3 0.924121 0.075879
131 C 1 4.134811 -0.134811
132 H 2 0.897720 0.102280
133 H 3 0.926962 0.073038
134 C 1 4.112912 -0.112912
135 H 2 0.963153 0.036847
136 H 3 0.927315 0.072685
137 C 1 4.256394 -0.256394
138 H 2 0.902959 0.097041
139 H 3 0.924013 0.075987
140 C 1 4.039296 -0.039296
141 H 2 0.911014 0.088986
142 H 3 0.960227 0.039773
143 C 1 4.078708 -0.078708
144 H 2 0.944850 0.055150
145 H 3 0.948411 0.051589
146 C 1 4.182343 -0.182343
147 H 2 0.939126 0.060874
148 H 3 0.922037 0.077963
149 C 1 4.251204 -0.251204
150 H 2 0.870762 0.129238
151 H 3 0.982971 0.017029
152 C 1 4.089942 -0.089942
153 H 2 0.906838 0.093162
154 H 3 0.952808 0.047192
155 C 1 4.052625 -0.052625
156 H 2 0.942660 0.057340
157 H 3 0.916624 0.083376
158 C 1 4.268005 -0.268005
159 H 2 0.905850 0.094150
160 H 3 0.948862 0.051138
161 C 1 4.099854 -0.099854
162 H 2 0.933295 0.066705
163 H 3 0.922184 0.077816
164 C 1 4.023304 -0.023304
165 H 2 0.960278 0.039722
166 H 3 0.922327 0.077673
167 C 1 4.256208 -0.256208
168 H 2 0.951147 0.048853
169 H 3 0.920411 0.079589
170 C 1 4.086640 -0.086640
171 H 2 0.948339 0.051661
172 H 3 0.928089 0.071911
173 C 1 4.073425 -0.073425
174 H 2 0.901031 0.098969
175 H 3 0.947559 0.052441
176 C 1 4.165512 -0.165512
177 H 2 0.930222 0.069778
178 H 3 0.952707 0.047293
179 C 1 4.223586 -0.223586
180 H 2 0.938758 0.061242
181 H 3 0.949303 0.050697
182 C 1 4.063099 -0.063099
183 H 2 0.912511 0.087489
184 H 3 0.947896 0.052104
185 C 1 4.026763 -0.026763
186 H 2 0.950685 0.049315
187 H 3 0.900469 0.099531
188 C 1 4.204078 -0.204078
189 H 2 0.929594 0.070406
190 H 3 0.960802 0.039198
191 C 1 4.218200 -0.218200
192 H 2 0.909675 0.090325
193 H 3 0.948177 0.051823
194 C 1 4.065259 -0.065259
195 H 2 0.923535 0.076465
196 H 3 0.964934 0.035066
197 C 1 4.103100 -0.103100
198 H 2 0.937348 0.062652
199 H 3 0.929909 0.070091
200 C 1 4.249743 -0.249743
201 H 2 0.943675 0.056325
202 H 3 0.884094 0.115906
203 C 1 3.973563 0.026437
204 H 2 0.940061 0.059939
205 H 3 0.910739 0.089261
206 C 1 4.285238 -0.285238
207 H 2 0.917784 0.082216
208 H 3 0.927213 0.072787
209 C 1 4.061586 -0.061586
210 H 2 0.925413 0.074587
211 H 3 0.953373 0.046627
212 C 1 4.078985 -0.078985
213 H 2 0.945584 0.054416
214 H 3 0.917275 0.082725
215 C 1 4.231745 -0.231745
216 H 2 0.951528 0.048472
217 H 3 0.942234 0.057766
218 C 1 4.101943 -0.101943
219 H 2 0.935201 0.064799
220 H 3 0.945773 0.054227
221 C 1 4.174980 -0.174980
222 H 2 0.948163 0.051837
223 H 3 0.949659 0.050341
224 C 1 4.020342 -0.020342
225 H 2 0.931353 0.068647
226 H 3 0.919617 0.080383
227 C 1 4.180900 -0.180900
228 H 2 0.921356 0.078644
229 H 3 0.893140 0.106860
230 C 1 4.241187 -0.241187
231 H 2 0.937712 0.062288
232 H 3 0.939044 0.060956
233 C 1 4.006027 -0.006027
234 H 2 0.919420 0.080580
235 H 3 0.940404 0.059596
236 C 1 4.311287 -0.311287
237 H 2 0.887540 0.112460
238 H 3 0.941625 0.058375
239 C 1 4.118286 -0.118286
240 H 2 0.912504 0.087496
241 H 3 0.916984 0.083016
242 C 1 4.176682 -0.176682
243 H 2 0.894022 0.105978
244 H 3 0.953936 0.046064
245 C 1 4.081705 -0.081705
246 H 2 0.931041 0.068959
247 H 3 0.913986 0.086014
248 C 1 4.160903 -0.160903
249 H 2 0.946810 0.053190
250 H 3 0.918428 0.081572
251 C 1 4.065441 -0.065441
252 H 2 0.941657 0.058343
253 H 3 0.933745 0.066255
254 C 1 4.217510 -0.217510
255 H 2 0.932342 0.067658
256 H 3 0.935850 0.064150
257 C 1 4.164979 -0.164979
258 H 2 0.949706 0.050294
259 H 3 0.933619 0.066381
260 C 1 4.160677 -0.160677
261 H 2 0.974952 0.025048
262 H 3 0.911895 0.088105
263 C 1 3.982111 0.017889
264 H 2 0.916726 0.083274
265 H 3 0.926267 0.073733
266 C 1 4.114529 -0.114529
267 H 2 0.937285 0.062715
268 H 3 0.922994 0.077006
269 C 1 4.145352 -0.145352
270 H 2 0.941838 0.058162
271 H 3 0.952445 0.047555
272 C 1 4.131080 -0.131080
273 H 2 0.957191 0.042809
274 H 3 0.957026 0.042974
275 C 1 4.135488 -0.135488
276 H 2 0.917282 0.082718
277 H 3 0.971426 0.028574
278 C 1 4.093160 -0.093160
279 H 2 0.916011 0.083989
280 H 3 0.987063 0.012937
281 C 1 4.173193 -0.173193
282 H 2 0.883861 0.116139
283 H 3 0.994077 0.005923
284 C 1 4.106475 -0.106475
285 H 2 0.931178 0.068822
286 H 3 0.910410 0.089590
287 C 1 4.074804 -0.074804
288 H 2 0.928490 0.071510
289 H 3 0.921353 0.078647
290 C 1 4.205785 -0.205785
291 H 2 0.941133 0.058867
292 H 3 0.932388 0.067612
293 C 1 4.086586 -0.086586
294 H 2 0.935998 0.064002
295 H 3 0.954869 0.045131
296 C 1 4.150533 -0.150533
297 H 2 0.965939 0.034061
298 H 3 0.934052 0.065948
299 C 1 4.172040 -0.172040
300 H 2 0.971803 0.028197
301 H 3 0.890749 0.109251
302 C 1 4.069622 -0.069622
303 H 2 0.915231 0.084769
304 H 3 0.946613 0.053387
305 C 1 4.109304 -0.109304
306 H 2 0.952792 0.047208
307 H 3 0.913692 0.086308
308 C 1 4.270419 -0.270419
309 H 2 0.922475 0.077525
310 H 3 0.913423 0.086577
311 C 1 4.008445 -0.008445
312 H 2 0.914677 0.085323
313 H 3 0.913979 0.086021
314 C 1 4.190425 -0.190425
315 H 2 0.917382 0.082618
316 H 3 0.920885 0.079115
317 C 1 4.175190 -0.175190
318 H 2 0.956309 0.043691
319 H 3 0.933087 0.066913
320 C 1 4.158061 -0.158061
321 H 2 0.959506 0.040494
322 H 3 0.928641 0.071359
323 C 1 4.182111 -0.182111
324 H 2 0.935446 0.064554
325 H 3 0.937656 0.062344
326 C 1 3.976025 0.023975
327 H 2 0.876571 0.123429
328 H 3 0.947659 0.052341
329 C 1 4.090936 -0.090936
330 H 2 0.927587 0.072413
331 H 3 0.949475 0.050525
332 C 1 4.223915 -0.223915
333 H 2 0.970349 0.029651
334 H 3 0.925297 0.074703
335 C 1 4.110621 -0.110621
336 H 2 0.959775 0.040225
337 H 3 0.930601 0.069399
338 C 1 4.133682 -0.133682
339 H 2 0.920842 0.079158
340 H 3 0.947422 0.052578
341 C 1 4.153118 -0.153118
342 H 2 0.970052 0.029948
343 H 3 0.926034 0.073966
344 C 1 4.110121 -0.110121
345 H 2 0.961335 0.038665
346 H 3 0.865804 0.134196
347 C 1 4.000887 -0.000887
348 H 2 0.922114 0.077886
349 H 3 0.947341 0.052659
350 C 1 4.249936 -0.249936
351 H 2 0.954609 0.045391
352 H 3 0.937806 0.062194
353 C 1 4.091264 -0.091264
354 H 2 0.946870 0.053130
355 H 3 0.931436 0.068564
356 C 1 4.205767 -0.205767
357 H 2 0.948149 0.051851
358 H 3 0.905992 0.094008
359 C 1 4.106967 -0.106967
360 H 2 0.949404 0.050596
361 H 3 0.902279 0.097721
362 C 1 4.079724 -0.079724
363 H 2 0.909373 0.090627
364 H 3 0.944142 0.055858
365 C 1 4.143493 -0.143493
366 H 2 0.920956 0.079044
367 H 3 0.952418 0.047582
368 C 1 4.177136 -0.177136
369 H 2 0.962421 0.037579
370 H 3 0.956833 0.043167
371 C 1 4.031296 -0.031296
372 H 2 0.957746 0.042254
373 H 3 0.941527 0.058473
374 C 1 4.160436 -0.160436
375 H 2 0.950405 0.049595
376 H 3 0.962861 0.037139
377 C 1 4.123103 -0.123103
378 H 2 0.925474 0.074526
379 H 3 0.956688 0.043312
380 C 1 4.139482 -0.139482
381 H 2 0.926161 0.073839
382 H 3 0.942489 0.057511
383 C 1 4.049989 -0.049989
384 H 2 0.949380 0.050620
385 H 3 0.886354 0.113646
386 C 1 4.240710 -0.240710
387 H 2 0.909798 0.090202
388 H 3 0.901187 0.098813
389 C 1 4.113154 -0.113154
390 H 2 0.905438 0.094562
391 H 3 0.944015 0.055985
392 C 1 4.212509 -0.212509
393 H 2 0.908242 0.091758
394 H 3 0.914361 0.085639
395 C 1 4.155714 -0.155714
396 H 2 0.894156 0.105844
397 H 3 0.935418 0.064582
398 C 1 4.083562 -0.083562
399 H 2 0.939448 0.060552
400 H 3 0.921026 0.078974
401 C 1 4.198479 -0.198479
402 H 2 0.904681 0.095319
403 H 3 0.966656 0.033344
404 C 1 4.144287 -0.144287
405 H 2 0.927733 0.072267
406 H 3 0.947276 0.052724
407 C 1 4.107695 -0.107695
408 H 2 0.902892 0.097108
409 H 3 0.945139 0.054861
410 C 1 4.209530 -0.209530
411 H 2 0.913713 0.086287
412 H 3 0.920518 0.079482
413 C 1 4.080047 -0.080047
414 H 2 0.931511 0.068489
415 H 3 0.916527 0.083473
416 C 1 4.237764 -0.237764
417 H 2 0.898959 0.101041
418 H 3 0.921849 0.078151
419 C 1 4.204625 -0.204625
420 H 2 0.869305 0.130695
421 H 3 0.966152 0.033848
422 C 1 4.014361 -0.014361
423 H 2 0.890821 0.109179
424 H 3 0.971740 0.028260
425 C 1 4.168358 -0.168358
426 H 2 0.946178 0.053822
427 H 3 0.917279 0.082721
428 C 1 4.173141 -0.173141
429 H 2 0.979496 0.020504
430 H 3 0.901319 0.098681
431 C 1 4.064938 -0.064938
432 H 2 0.918084 0.081916
433 H 3 0.972806 0.027194
434 C 1 4.127165 -0.127165
435 H 2 0.983636 0.016364
436 H 3 0.929312 0.070688
437 C 1 4.058728 -0.058728
438 H 2 0.935657 0.064343
439 H 3 0.957410 0.042590
440 C 1 4.205084 -0.205084
441 H 2 0.983680 0.016320
442 H 3 0.921160 0.078840
443 C 1 4.016200 -0.016200
444 H 2 0.919898 0.080102
445 H 3 0.963635 0.036365
446 C 1 4.170018 -0.170018
447 H 2 0.967471 0.032529
448 H 3 0.960594 0.039406
449 C 1 3.960609 0.039391
450 H 2 0.932218 0.067782
451 H 3 0.945761 0.054239
452 C 1 4.235013 -0.235013
453 H 2 0.944562 0.055438
454 H 3 0.935400 0.064600
455 C 1 4.138650 -0.138650
456 H 2 0.902550 0.097450
457 H 3 0.959462 0.040538
458 C 1 4.098461 -0.098461
459 H 2 0.932930 0.067070
460 H 3 0.921764 0.078236
461 C 1 4.103142 -0.103142
462 H 2 0.963039 0.036961
463 H 3 0.905306 0.094694
464 C 1 4.256608 -0.256608
465 H 2 0.908407 0.091593
466 H 3 0.952379 0.047621
467 C 1 4.056197 -0.056197
468 H 2 0.928797 0.071203
469 H 3 0.940532 0.059468
470 C 1 4.163281 -0.163281
471 H 2 0.950165 0.049835
472 H 3 0.885980 0.114020
473 C 1 4.190262 -0.190262
474 H 2 0.928504 0.071496
475 H 3 0.919775 0.080225
476 C 1 4.090397 -0.090397
477 H 2 0.927003 0.072997
478 H 3 0.932527 0.067473
479 C 1 4.204931 -0.204931
480 H 2 0.920736 0.079264
481 H 3 0.921592 0.078408
482 C 1 4.136587 -0.136587
483 H 2 0.909047 0.090953
484 H 3 0.933518 0.066482
485 C 1 4.114706 -0.114706
486 H 2 0.922124 0.077876
487 H 3 0.915049 0.084951
488 C 1 4.230632 -0.230632
489 H 2 0.941093 0.058907
490 H 3 0.911748 0.088252
491 C 1 4.038537 -0.038537
492 H 2 0.895722 0.104278
493 H 3 0.965764 0.034236
494 C 1 4.157967 -0.157967
495 H 2 0.935950 0.064050
496 H 3 0.911757 0.088243
497 C 1 4.155628 -0.155628
498 H 2 0.944284 0.055716
499 H 3 0.942435 0.057565
500 C 1 4.088702 -0.088702
501 H 2 0.945817 0.054183
502 H 3 0.951090 0.048910
503 C 1 4.149791 -0.149791
504 H 2 0.934915 0.065085
505 H 3 0.963268 0.036732
506 C 1 4.078019 -0.078019
507 H 2 0.959011 0.040989
508 H 3 0.935079 0.064921
509 C 1 4.119543 -0.119543
510 H 2 0.935546 0.064454
511 H 3 0.945433 0.054567
512 C 1 4.136937 -0.136937
513 H 2 0.975339 0.024661
514 H 3 0.890866 0.109134
515 C 1 4.098192 -0.098192
516 H 2 0.936600 0.063400
517 H 3 0.956372 0.043628
518 C 1 4.117880 -0.117880
519 H 2 0.965763 0.034237
520 H 3 0.936565 0.063435
521 C 1 4.031943 -0.031943
522 H 2 0.925095 0.074905
523 H 3 0.983592 0.016408
524 C 1 4.181445 -0.181445
525 H 2 0.979967 0.020033
526 H 3 0.939515 0.060485
527 C 1 4.009474 -0.009474
528 H 2 0.922789 0.077211
529 H 3 0.980765 0.019235
530 C 1 4.191838 -0.191838
531 H 2 0.977477 0.022523
532 H 3 0.922743 0.077257
533 C 1 4.135165 -0.135165
534 H 2 0.972613 0.027387
535 H 3 0.904987 0.095013
536 C 1 4.010257 -0.010257
537 H 2 0.938830 0.061170
538 H 3 0.955603 0.044397
539 C 1 4.165363 -0.165363
540 H 2 0.924097 0.075903
541 H 3 0.927477 0.072523
542 C 1 4.145305 -0.145305
543 H 2 0.913462 0.086538
544 H 3 0.913983 0.086017
545 C 1 4.088814 -0.088814
546 H 2 0.906407 0.093593
547 H 3 0.959901 0.040099
548 C 1 4.217949 -0.217949
549 H 2 0.908700 0.091300
550 H 3 0.953087 0.046913
551 C 1 4.098509 -0.098509
552 H 2 0.978918 0.021082
553 H 3 0.938514 0.061486
554 C 1 4.161576 -0.161576
555 H 2 0.934866 0.065134
556 H 3 0.964822 0.035178
557 C 1 4.105941 -0.105941
558 H 2 0.930999 0.069001
559 H 3 0.956363 0.043637
560 C 1 4.073724 -0.073724
561 H 2 0.923887 0.076113
562 H 3 0.912016 0.087984
563 C 1 4.240845 -0.240845
564 H 2 0.915327 0.084673
565 H 3 0.880959 0.119041
566 C 1 4.093906 -0.093906
567 H 2 0.934700 0.065300
568 H 3 0.906327 0.093673
569 C 1 4.163940 -0.163940
570 H 2 0.923317 0.076683
571 H 3 0.947693 0.052307
572 C 1 4.184873 -0.184873
573 H 2 0.921057 0.078943
574 H 3 0.929108 0.070892
575 C 1 4.238800 -0.238800
576 H 2 0.934567 0.065433
577 H 3 0.870745 0.129255
578 H 4 0.926761 0.073239
# Total charge 1154.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 C 1 4.000 5.348 -1.348
2 H 2 1.000 0.559 0.441
3 H 3 1.000 0.558 0.442
4 H 4 1.000 0.563 0.437
5 C 1 4.000 4.871 -0.871
6 H 2 1.000 0.565 0.435
7 H 3 1.000 0.567 0.433
8 C 1 4.000 4.863 -0.863
9 H 2 1.000 0.572 0.428
10 H 3 1.000 0.563 0.437
11 C 1 4.000 4.836 -0.836
12 H 2 1.000 0.566 0.434
13 H 3 1.000 0.562 0.438
14 C 1 4.000 4.874 -0.874
15 H 2 1.000 0.568 0.432
16 H 3 1.000 0.565 0.435
17 C 1 4.000 4.884 -0.884
18 H 2 1.000 0.567 0.433
19 H 3 1.000 0.565 0.435
20 C 1 4.000 4.856 -0.856
21 H 2 1.000 0.567 0.433
22 H 3 1.000 0.564 0.436
23 C 1 4.000 4.852 -0.852
24 H 2 1.000 0.567 0.433
25 H 3 1.000 0.565 0.435
26 C 1 4.000 4.876 -0.876
27 H 2 1.000 0.568 0.432
28 H 3 1.000 0.566 0.434
29 C 1 4.000 4.874 -0.874
30 H 2 1.000 0.567 0.433
31 H 3 1.000 0.568 0.432
32 C 1 4.000 4.876 -0.876
33 H 2 1.000 0.563 0.437
34 H 3 1.000 0.567 0.433
35 C 1 4.000 4.868 -0.868
36 H 2 1.000 0.566 0.434
37 H 3 1.000 0.563 0.437
38 C 1 4.000 4.845 -0.845
39 H 2 1.000 0.567 0.433
40 H 3 1.000 0.563 0.437
41 C 1 4.000 4.878 -0.878
42 H 2 1.000 0.569 0.431
43 H 3 1.000 0.564 0.436
44 C 1 4.000 4.865 -0.865
45 H 2 1.000 0.564 0.436
46 H 3 1.000 0.566 0.434
47 C 1 4.000 4.870 -0.870
48 H 2 1.000 0.566 0.434
49 H 3 1.000 0.569 0.431
50 C 1 4.000 4.866 -0.866
51 H 2 1.000 0.563 0.437
52 H 3 1.000 0.569 0.431
53 C 1 4.000 4.850 -0.850
54 H 2 1.000 0.569 0.431
55 H 3 1.000 0.567 0.433
56 C 1 4.000 4.874 -0.874
57 H 2 1.000 0.564 0.436
58 H 3 1.000 0.566 0.434
59 C 1 4.000 4.886 -0.886
60 H 2 1.000 0.566 0.434
61 H 3 1.000 0.568 0.432
62 C 1 4.000 4.865 -0.865
63 H 2 1.000 0.564 0.436
64 H 3 1.000 0.568 0.432
65 C 1 4.000 4.865 -0.865
66 H 2 1.000 0.565 0.435
67 H 3 1.000 0.568 0.432
68 C 1 4.000 4.897 -0.897
69 H 2 1.000 0.568 0.432
70 H 3 1.000 0.570 0.430
71 C 1 4.000 4.871 -0.871
72 H 2 1.000 0.566 0.434
73 H 3 1.000 0.566 0.434
74 C 1 4.000 4.831 -0.831
75 H 2 1.000 0.567 0.433
76 H 3 1.000 0.567 0.433
77 C 1 4.000 4.878 -0.878
78 H 2 1.000 0.563 0.437
79 H 3 1.000 0.568 0.432
80 C 1 4.000 4.874 -0.874
81 H 2 1.000 0.572 0.428
82 H 3 1.000 0.566 0.434
83 C 1 4.000 4.861 -0.861
84 H 2 1.000 0.563 0.437
85 H 3 1.000 0.566 0.434
86 C 1 4.000 4.861 -0.861
87 H 2 1.000 0.564 0.436
88 H 3 1.000 0.565 0.435
89 C 1 4.000 4.867 -0.867
90 H 2 1.000 0.567 0.433
91 H 3 1.000 0.566 0.434
92 C 1 4.000 4.862 -0.862
93 H 2 1.000 0.570 0.430
94 H 3 1.000 0.566 0.434
95 C 1 4.000 4.878 -0.878
96 H 2 1.000 0.568 0.432
97 H 3 1.000 0.565 0.435
98 C 1 4.000 4.853 -0.853
99 H 2 1.000 0.563 0.437
100 H 3 1.000 0.571 0.429
101 C 1 4.000 4.867 -0.867
102 H 2 1.000 0.560 0.440
103 H 3 1.000 0.570 0.430
104 C 1 4.000 4.871 -0.871
105 H 2 1.000 0.562 0.438
106 H 3 1.000 0.569 0.431
107 C 1 4.000 4.870 -0.870
108 H 2 1.000 0.568 0.432
109 H 3 1.000 0.569 0.431
110 C 1 4.000 4.870 -0.870
111 H 2 1.000 0.565 0.435
112 H 3 1.000 0.568 0.432
113 C 1 4.000 4.865 -0.865
114 H 2 1.000 0.568 0.432
115 H 3 1.000 0.564 0.436
116 C 1 4.000 4.872 -0.872
117 H 2 1.000 0.567 0.433
118 H 3 1.000 0.567 0.433
119 C 1 4.000 4.886 -0.886
120 H 2 1.000 0.566 0.434
121 H 3 1.000 0.567 0.433
122 C 1 4.000 4.844 -0.844
123 H 2 1.000 0.565 0.435
124 H 3 1.000 0.565 0.435
125 C 1 4.000 4.850 -0.850
126 H 2 1.000 0.567 0.433
127 H 3 1.000 0.566 0.434
128 C 1 4.000 4.870 -0.870
129 H 2 1.000 0.565 0.435
130 H 3 1.000 0.566 0.434
131 C 1 4.000 4.858 -0.858
132 H 2 1.000 0.564 0.436
133 H 3 1.000 0.566 0.434
134 C 1 4.000 4.872 -0.872
135 H 2 1.000 0.570 0.430
136 H 3 1.000 0.568 0.432
137 C 1 4.000 4.852 -0.852
138 H 2 1.000 0.565 0.435
139 H 3 1.000 0.568 0.432
140 C 1 4.000 4.847 -0.847
141 H 2 1.000 0.564 0.436
142 H 3 1.000 0.568 0.432
143 C 1 4.000 4.883 -0.883
144 H 2 1.000 0.569 0.431
145 H 3 1.000 0.568 0.432
146 C 1 4.000 4.881 -0.881
147 H 2 1.000 0.564 0.436
148 H 3 1.000 0.566 0.434
149 C 1 4.000 4.868 -0.868
150 H 2 1.000 0.561 0.439
151 H 3 1.000 0.569 0.431
152 C 1 4.000 4.876 -0.876
153 H 2 1.000 0.564 0.436
154 H 3 1.000 0.567 0.433
155 C 1 4.000 4.882 -0.882
156 H 2 1.000 0.567 0.433
157 H 3 1.000 0.568 0.432
158 C 1 4.000 4.887 -0.887
159 H 2 1.000 0.565 0.435
160 H 3 1.000 0.571 0.429
161 C 1 4.000 4.866 -0.866
162 H 2 1.000 0.565 0.435
163 H 3 1.000 0.568 0.432
164 C 1 4.000 4.861 -0.861
165 H 2 1.000 0.567 0.433
166 H 3 1.000 0.564 0.436
167 C 1 4.000 4.865 -0.865
168 H 2 1.000 0.570 0.430
169 H 3 1.000 0.567 0.433
170 C 1 4.000 4.870 -0.870
171 H 2 1.000 0.570 0.430
172 H 3 1.000 0.565 0.435
173 C 1 4.000 4.868 -0.868
174 H 2 1.000 0.561 0.439
175 H 3 1.000 0.569 0.431
176 C 1 4.000 4.859 -0.859
177 H 2 1.000 0.565 0.435
178 H 3 1.000 0.566 0.434
179 C 1 4.000 4.868 -0.868
180 H 2 1.000 0.570 0.430
181 H 3 1.000 0.567 0.433
182 C 1 4.000 4.857 -0.857
183 H 2 1.000 0.569 0.431
184 H 3 1.000 0.567 0.433
185 C 1 4.000 4.868 -0.868
186 H 2 1.000 0.566 0.434
187 H 3 1.000 0.564 0.436
188 C 1 4.000 4.879 -0.879
189 H 2 1.000 0.566 0.434
190 H 3 1.000 0.569 0.431
191 C 1 4.000 4.837 -0.837
192 H 2 1.000 0.563 0.437
193 H 3 1.000 0.566 0.434
194 C 1 4.000 4.860 -0.860
195 H 2 1.000 0.565 0.435
196 H 3 1.000 0.567 0.433
197 C 1 4.000 4.878 -0.878
198 H 2 1.000 0.566 0.434
199 H 3 1.000 0.573 0.427
200 C 1 4.000 4.857 -0.857
201 H 2 1.000 0.568 0.432
202 H 3 1.000 0.567 0.433
203 C 1 4.000 4.876 -0.876
204 H 2 1.000 0.567 0.433
205 H 3 1.000 0.565 0.435
206 C 1 4.000 4.861 -0.861
207 H 2 1.000 0.570 0.430
208 H 3 1.000 0.566 0.434
209 C 1 4.000 4.864 -0.864
210 H 2 1.000 0.570 0.430
211 H 3 1.000 0.568 0.432
212 C 1 4.000 4.855 -0.855
213 H 2 1.000 0.569 0.431
214 H 3 1.000 0.569 0.431
215 C 1 4.000 4.868 -0.868
216 H 2 1.000 0.567 0.433
217 H 3 1.000 0.568 0.432
218 C 1 4.000 4.864 -0.864
219 H 2 1.000 0.564 0.436
220 H 3 1.000 0.566 0.434
221 C 1 4.000 4.883 -0.883
222 H 2 1.000 0.569 0.431
223 H 3 1.000 0.567 0.433
224 C 1 4.000 4.859 -0.859
225 H 2 1.000 0.566 0.434
226 H 3 1.000 0.568 0.432
227 C 1 4.000 4.851 -0.851
228 H 2 1.000 0.564 0.436
229 H 3 1.000 0.566 0.434
230 C 1 4.000 4.878 -0.878
231 H 2 1.000 0.569 0.431
232 H 3 1.000 0.570 0.430
233 C 1 4.000 4.867 -0.867
234 H 2 1.000 0.563 0.437
235 H 3 1.000 0.568 0.432
236 C 1 4.000 4.867 -0.867
237 H 2 1.000 0.563 0.437
238 H 3 1.000 0.570 0.430
239 C 1 4.000 4.869 -0.869
240 H 2 1.000 0.567 0.433
241 H 3 1.000 0.568 0.432
242 C 1 4.000 4.888 -0.888
243 H 2 1.000 0.567 0.433
244 H 3 1.000 0.570 0.430
245 C 1 4.000 4.855 -0.855
246 H 2 1.000 0.567 0.433
247 H 3 1.000 0.566 0.434
248 C 1 4.000 4.852 -0.852
249 H 2 1.000 0.568 0.432
250 H 3 1.000 0.566 0.434
251 C 1 4.000 4.863 -0.863
252 H 2 1.000 0.567 0.433
253 H 3 1.000 0.567 0.433
254 C 1 4.000 4.883 -0.883
255 H 2 1.000 0.564 0.436
256 H 3 1.000 0.564 0.436
257 C 1 4.000 4.864 -0.864
258 H 2 1.000 0.568 0.432
259 H 3 1.000 0.563 0.437
260 C 1 4.000 4.876 -0.876
261 H 2 1.000 0.575 0.425
262 H 3 1.000 0.566 0.434
263 C 1 4.000 4.873 -0.873
264 H 2 1.000 0.565 0.435
265 H 3 1.000 0.569 0.431
266 C 1 4.000 4.852 -0.852
267 H 2 1.000 0.570 0.430
268 H 3 1.000 0.566 0.434
269 C 1 4.000 4.860 -0.860
270 H 2 1.000 0.568 0.432
271 H 3 1.000 0.568 0.432
272 C 1 4.000 4.878 -0.878
273 H 2 1.000 0.566 0.434
274 H 3 1.000 0.566 0.434
275 C 1 4.000 4.871 -0.871
276 H 2 1.000 0.565 0.435
277 H 3 1.000 0.567 0.433
278 C 1 4.000 4.864 -0.864
279 H 2 1.000 0.563 0.437
280 H 3 1.000 0.570 0.430
281 C 1 4.000 4.856 -0.856
282 H 2 1.000 0.560 0.440
283 H 3 1.000 0.571 0.429
284 C 1 4.000 4.881 -0.881
285 H 2 1.000 0.564 0.436
286 H 3 1.000 0.566 0.434
287 C 1 4.000 4.868 -0.868
288 H 2 1.000 0.569 0.431
289 H 3 1.000 0.564 0.436
290 C 1 4.000 4.877 -0.877
291 H 2 1.000 0.566 0.434
292 H 3 1.000 0.564 0.436
293 C 1 4.000 4.870 -0.870
294 H 2 1.000 0.566 0.434
295 H 3 1.000 0.567 0.433
296 C 1 4.000 4.859 -0.859
297 H 2 1.000 0.568 0.432
298 H 3 1.000 0.566 0.434
299 C 1 4.000 4.850 -0.850
300 H 2 1.000 0.568 0.432
301 H 3 1.000 0.563 0.437
302 C 1 4.000 4.838 -0.838
303 H 2 1.000 0.566 0.434
304 H 3 1.000 0.569 0.431
305 C 1 4.000 4.869 -0.869
306 H 2 1.000 0.569 0.431
307 H 3 1.000 0.566 0.434
308 C 1 4.000 4.882 -0.882
309 H 2 1.000 0.567 0.433
310 H 3 1.000 0.567 0.433
311 C 1 4.000 4.864 -0.864
312 H 2 1.000 0.568 0.432
313 H 3 1.000 0.564 0.436
314 C 1 4.000 4.869 -0.869
315 H 2 1.000 0.566 0.434
316 H 3 1.000 0.567 0.433
317 C 1 4.000 4.871 -0.871
318 H 2 1.000 0.567 0.433
319 H 3 1.000 0.566 0.434
320 C 1 4.000 4.874 -0.874
321 H 2 1.000 0.567 0.433
322 H 3 1.000 0.567 0.433
323 C 1 4.000 4.865 -0.865
324 H 2 1.000 0.568 0.432
325 H 3 1.000 0.569 0.431
326 C 1 4.000 4.858 -0.858
327 H 2 1.000 0.562 0.438
328 H 3 1.000 0.567 0.433
329 C 1 4.000 4.868 -0.868
330 H 2 1.000 0.567 0.433
331 H 3 1.000 0.569 0.431
332 C 1 4.000 4.876 -0.876
333 H 2 1.000 0.570 0.430
334 H 3 1.000 0.567 0.433
335 C 1 4.000 4.857 -0.857
336 H 2 1.000 0.566 0.434
337 H 3 1.000 0.565 0.435
338 C 1 4.000 4.856 -0.856
339 H 2 1.000 0.565 0.435
340 H 3 1.000 0.565 0.435
341 C 1 4.000 4.873 -0.873
342 H 2 1.000 0.569 0.431
343 H 3 1.000 0.566 0.434
344 C 1 4.000 4.869 -0.869
345 H 2 1.000 0.568 0.432
346 H 3 1.000 0.563 0.437
347 C 1 4.000 4.850 -0.850
348 H 2 1.000 0.567 0.433
349 H 3 1.000 0.567 0.433
350 C 1 4.000 4.870 -0.870
351 H 2 1.000 0.569 0.431
352 H 3 1.000 0.568 0.432
353 C 1 4.000 4.864 -0.864
354 H 2 1.000 0.566 0.434
355 H 3 1.000 0.564 0.436
356 C 1 4.000 4.879 -0.879
357 H 2 1.000 0.569 0.431
358 H 3 1.000 0.564 0.436
359 C 1 4.000 4.876 -0.876
360 H 2 1.000 0.566 0.434
361 H 3 1.000 0.567 0.433
362 C 1 4.000 4.844 -0.844
363 H 2 1.000 0.563 0.437
364 H 3 1.000 0.564 0.436
365 C 1 4.000 4.864 -0.864
366 H 2 1.000 0.566 0.434
367 H 3 1.000 0.567 0.433
368 C 1 4.000 4.867 -0.867
369 H 2 1.000 0.568 0.432
370 H 3 1.000 0.568 0.432
371 C 1 4.000 4.869 -0.869
372 H 2 1.000 0.564 0.436
373 H 3 1.000 0.566 0.434
374 C 1 4.000 4.863 -0.863
375 H 2 1.000 0.567 0.433
376 H 3 1.000 0.569 0.431
377 C 1 4.000 4.871 -0.871
378 H 2 1.000 0.567 0.433
379 H 3 1.000 0.566 0.434
380 C 1 4.000 4.863 -0.863
381 H 2 1.000 0.568 0.432
382 H 3 1.000 0.566 0.434
383 C 1 4.000 4.863 -0.863
384 H 2 1.000 0.566 0.434
385 H 3 1.000 0.561 0.439
386 C 1 4.000 4.846 -0.846
387 H 2 1.000 0.565 0.435
388 H 3 1.000 0.566 0.434
389 C 1 4.000 4.867 -0.867
390 H 2 1.000 0.570 0.430
391 H 3 1.000 0.568 0.432
392 C 1 4.000 4.871 -0.871
393 H 2 1.000 0.565 0.435
394 H 3 1.000 0.566 0.434
395 C 1 4.000 4.855 -0.855
396 H 2 1.000 0.561 0.439
397 H 3 1.000 0.569 0.431
398 C 1 4.000 4.870 -0.870
399 H 2 1.000 0.569 0.431
400 H 3 1.000 0.565 0.435
401 C 1 4.000 4.855 -0.855
402 H 2 1.000 0.565 0.435
403 H 3 1.000 0.571 0.429
404 C 1 4.000 4.870 -0.870
405 H 2 1.000 0.564 0.436
406 H 3 1.000 0.568 0.432
407 C 1 4.000 4.876 -0.876
408 H 2 1.000 0.564 0.436
409 H 3 1.000 0.568 0.432
410 C 1 4.000 4.875 -0.875
411 H 2 1.000 0.567 0.433
412 H 3 1.000 0.566 0.434
413 C 1 4.000 4.870 -0.870
414 H 2 1.000 0.566 0.434
415 H 3 1.000 0.564 0.436
416 C 1 4.000 4.876 -0.876
417 H 2 1.000 0.567 0.433
418 H 3 1.000 0.567 0.433
419 C 1 4.000 4.872 -0.872
420 H 2 1.000 0.567 0.433
421 H 3 1.000 0.570 0.430
422 C 1 4.000 4.862 -0.862
423 H 2 1.000 0.563 0.437
424 H 3 1.000 0.567 0.433
425 C 1 4.000 4.849 -0.849
426 H 2 1.000 0.568 0.432
427 H 3 1.000 0.564 0.436
428 C 1 4.000 4.881 -0.881
429 H 2 1.000 0.569 0.431
430 H 3 1.000 0.564 0.436
431 C 1 4.000 4.872 -0.872
432 H 2 1.000 0.565 0.435
433 H 3 1.000 0.568 0.432
434 C 1 4.000 4.843 -0.843
435 H 2 1.000 0.570 0.430
436 H 3 1.000 0.567 0.433
437 C 1 4.000 4.874 -0.874
438 H 2 1.000 0.566 0.434
439 H 3 1.000 0.568 0.432
440 C 1 4.000 4.862 -0.862
441 H 2 1.000 0.570 0.430
442 H 3 1.000 0.565 0.435
443 C 1 4.000 4.873 -0.873
444 H 2 1.000 0.565 0.435
445 H 3 1.000 0.566 0.434
446 C 1 4.000 4.867 -0.867
447 H 2 1.000 0.570 0.430
448 H 3 1.000 0.569 0.431
449 C 1 4.000 4.867 -0.867
450 H 2 1.000 0.565 0.435
451 H 3 1.000 0.567 0.433
452 C 1 4.000 4.851 -0.851
453 H 2 1.000 0.564 0.436
454 H 3 1.000 0.566 0.434
455 C 1 4.000 4.876 -0.876
456 H 2 1.000 0.562 0.438
457 H 3 1.000 0.565 0.435
458 C 1 4.000 4.885 -0.885
459 H 2 1.000 0.566 0.434
460 H 3 1.000 0.562 0.438
461 C 1 4.000 4.882 -0.882
462 H 2 1.000 0.569 0.431
463 H 3 1.000 0.567 0.433
464 C 1 4.000 4.882 -0.882
465 H 2 1.000 0.564 0.436
466 H 3 1.000 0.567 0.433
467 C 1 4.000 4.853 -0.853
468 H 2 1.000 0.566 0.434
469 H 3 1.000 0.564 0.436
470 C 1 4.000 4.861 -0.861
471 H 2 1.000 0.568 0.432
472 H 3 1.000 0.564 0.436
473 C 1 4.000 4.883 -0.883
474 H 2 1.000 0.567 0.433
475 H 3 1.000 0.567 0.433
476 C 1 4.000 4.887 -0.887
477 H 2 1.000 0.568 0.432
478 H 3 1.000 0.567 0.433
479 C 1 4.000 4.867 -0.867
480 H 2 1.000 0.567 0.433
481 H 3 1.000 0.568 0.432
482 C 1 4.000 4.855 -0.855
483 H 2 1.000 0.568 0.432
484 H 3 1.000 0.565 0.435
485 C 1 4.000 4.873 -0.873
486 H 2 1.000 0.565 0.435
487 H 3 1.000 0.566 0.434
488 C 1 4.000 4.854 -0.854
489 H 2 1.000 0.570 0.430
490 H 3 1.000 0.566 0.434
491 C 1 4.000 4.879 -0.879
492 H 2 1.000 0.565 0.435
493 H 3 1.000 0.570 0.430
494 C 1 4.000 4.867 -0.867
495 H 2 1.000 0.568 0.432
496 H 3 1.000 0.565 0.435
497 C 1 4.000 4.860 -0.860
498 H 2 1.000 0.568 0.432
499 H 3 1.000 0.565 0.435
500 C 1 4.000 4.856 -0.856
501 H 2 1.000 0.565 0.435
502 H 3 1.000 0.567 0.433
503 C 1 4.000 4.880 -0.880
504 H 2 1.000 0.566 0.434
505 H 3 1.000 0.568 0.432
506 C 1 4.000 4.864 -0.864
507 H 2 1.000 0.565 0.435
508 H 3 1.000 0.563 0.437
509 C 1 4.000 4.866 -0.866
510 H 2 1.000 0.565 0.435
511 H 3 1.000 0.564 0.436
512 C 1 4.000 4.864 -0.864
513 H 2 1.000 0.569 0.431
514 H 3 1.000 0.563 0.437
515 C 1 4.000 4.868 -0.868
516 H 2 1.000 0.564 0.436
517 H 3 1.000 0.568 0.432
518 C 1 4.000 4.854 -0.854
519 H 2 1.000 0.567 0.433
520 H 3 1.000 0.567 0.433
521 C 1 4.000 4.863 -0.863
522 H 2 1.000 0.565 0.435
523 H 3 1.000 0.569 0.431
524 C 1 4.000 4.874 -0.874
525 H 2 1.000 0.569 0.431
526 H 3 1.000 0.568 0.432
527 C 1 4.000 4.874 -0.874
528 H 2 1.000 0.564 0.436
529 H 3 1.000 0.568 0.432
530 C 1 4.000 4.871 -0.871
531 H 2 1.000 0.570 0.430
532 H 3 1.000 0.565 0.435
533 C 1 4.000 4.868 -0.868
534 H 2 1.000 0.569 0.431
535 H 3 1.000 0.563 0.437
536 C 1 4.000 4.860 -0.860
537 H 2 1.000 0.565 0.435
538 H 3 1.000 0.568 0.432
539 C 1 4.000 4.868 -0.868
540 H 2 1.000 0.567 0.433
541 H 3 1.000 0.569 0.431
542 C 1 4.000 4.865 -0.865
543 H 2 1.000 0.566 0.434
544 H 3 1.000 0.566 0.434
545 C 1 4.000 4.861 -0.861
546 H 2 1.000 0.563 0.437
547 H 3 1.000 0.565 0.435
548 C 1 4.000 4.869 -0.869
549 H 2 1.000 0.564 0.436
550 H 3 1.000 0.567 0.433
551 C 1 4.000 4.864 -0.864
552 H 2 1.000 0.566 0.434
553 H 3 1.000 0.567 0.433
554 C 1 4.000 4.884 -0.884
555 H 2 1.000 0.567 0.433
556 H 3 1.000 0.568 0.432
557 C 1 4.000 4.871 -0.871
558 H 2 1.000 0.565 0.435
559 H 3 1.000 0.568 0.432
560 C 1 4.000 4.870 -0.870
561 H 2 1.000 0.564 0.436
562 H 3 1.000 0.566 0.434
563 C 1 4.000 4.873 -0.873
564 H 2 1.000 0.567 0.433
565 H 3 1.000 0.565 0.435
566 C 1 4.000 4.854 -0.854
567 H 2 1.000 0.568 0.432
568 H 3 1.000 0.564 0.436
569 C 1 4.000 4.870 -0.870
570 H 2 1.000 0.564 0.436
571 H 3 1.000 0.569 0.431
572 C 1 4.000 4.860 -0.860
573 H 2 1.000 0.565 0.435
574 H 3 1.000 0.567 0.433
575 C 1 4.000 5.343 -1.343
576 H 2 1.000 0.562 0.438
577 H 3 1.000 0.556 0.444
578 H 4 1.000 0.562 0.438
Total Charge 0.022
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.70399410 -0.70243111 -0.70115529 -0.70017771
-0.69970234 -0.69952164 -0.69844553 -0.69792243
-0.69755656 -0.69738253 -0.69674848 -0.69583416
-0.69572972 -0.69469499 -0.69373740 -0.69301256
-0.69265535 -0.69185350 -0.69137790 -0.68990845
-0.68938341 -0.68895016 -0.68844018 -0.68739153
-0.68718923 -0.68475783 -0.68346425 -0.68106281
-0.68068209 -0.67996785 -0.67902252 -0.67820458
-0.67708025 -0.67598527 -0.67436414 -0.67308202
-0.67077378 -0.66943971 -0.66791813 -0.66647000
-0.66474096 -0.66387716 -0.66217424 -0.66043270
-0.65744811 -0.65719791 -0.65516646 -0.65379498
-0.65228443 -0.65007747 -0.64846253 -0.64593963
-0.64425955 -0.64263416 -0.63996507 -0.63859090
-0.63598053 -0.63442037 -0.63158269 -0.62989201
-0.62852409 -0.62598444 -0.62353429 -0.62206381
-0.61836633 -0.61681976 -0.61463279 -0.61192069
-0.61082458 -0.60843170 -0.60473470 -0.60312732
-0.59999966 -0.59810102 -0.59643464 -0.59445464
-0.59026501 -0.58858344 -0.58618435 -0.58243409
-0.58088944 -0.57862320 -0.57539379 -0.57383409
-0.56967440 -0.56816023 -0.56628986 -0.56334230
-0.56094103 -0.55706437 -0.55514680 -0.55198424
-0.55134005 -0.54756576 -0.54545998 -0.54167375
-0.53923289 -0.53851887 -0.53278703 -0.53079700
-0.53054028 -0.52798042 -0.52513883 -0.52130362
-0.52036880 -0.51795523 -0.51667797 -0.51297776
-0.50988487 -0.50889962 -0.50557162 -0.50436616
-0.50207789 -0.50106810 -0.49845680 -0.49330184
-0.49133958 -0.49049640 -0.48943054 -0.48703649
-0.48556954 -0.48224092 -0.48153724 -0.48049499
-0.47714675 -0.47535205 -0.47339460 -0.47184983
-0.47136904 -0.46924435 -0.46739950 -0.46578382
-0.46404237 -0.46329039 -0.46035660 -0.45988172
-0.45871735 -0.45859527 -0.45712353 -0.45566075
-0.45554091 -0.45520411 -0.45466864 -0.45388866
-0.45381899 -0.45248979 -0.45239908 -0.45163756
-0.45126018 -0.45073595 -0.45034324 -0.44919887
-0.44904676 -0.44877344 -0.44857014 -0.44788192
-0.44768463 -0.44697929 -0.44641001 -0.44580653
-0.44536442 -0.44405560 -0.44380003 -0.44317228
-0.44186562 -0.44093762 -0.44022659 -0.43956435
-0.43895127 -0.43756136 -0.43689097 -0.43567188
-0.43505702 -0.43478785 -0.43403876 -0.43375320
-0.43243996 -0.43140415 -0.42879918 -0.42835941
-0.42693944 -0.42633331 -0.42474784 -0.42404197
-0.42364756 -0.42271989 -0.42176327 -0.41936144
-0.41813370 -0.41426066 -0.41265231 -0.40507399
-0.36127271 -0.36097445 -0.35920593 -0.35836267
-0.35703995 -0.35608308 -0.35493099 -0.35457760
-0.35396812 -0.35341226 -0.35252938 -0.35225752
-0.35003045 -0.34976077 -0.34893318 -0.34822062
-0.34735043 -0.34664540 -0.34619929 -0.34552584
-0.34439599 -0.34414584 -0.34325489 -0.34289861
-0.34243340 -0.34198419 -0.34135373 -0.34026164
-0.33989362 -0.33942072 -0.33820582 -0.33701916
-0.33659501 -0.33576954 -0.33543396 -0.33413557
-0.33390691 -0.33286853 -0.33228041 -0.33158676
-0.33122222 -0.33097968 -0.33038504 -0.32949764
-0.32847913 -0.32806054 -0.32532276 -0.32503114
-0.32435484 -0.32386723 -0.32312013 -0.32230033
-0.32183083 -0.32090402 -0.31944781 -0.31827910
-0.31727873 -0.31631456 -0.31495757 -0.31462230
-0.31311917 -0.31274997 -0.31231833 -0.31073064
-0.31043275 -0.30982295 -0.30943523 -0.30859789
-0.30818656 -0.30700261 -0.30694038 -0.30589444
-0.30542286 -0.30461304 -0.30413088 -0.30305292
-0.30244615 -0.30194931 -0.30085933 -0.30037919
-0.29995484 -0.29943710 -0.29896169 -0.29865392
-0.29837758 -0.29784103 -0.29666071 -0.29643875
-0.29545806 -0.29502191 -0.29444892 -0.29304509
-0.29275551 -0.29245113 -0.29139100 -0.29112900
-0.29096657 -0.29017937 -0.29008595 -0.28901421
-0.28877612 -0.28761338 -0.28676705 -0.28620632
-0.28568615 -0.28497648 -0.28463362 -0.28359946
-0.28184504 -0.28172931 -0.28152746 -0.28123156
-0.28010211 -0.27991681 -0.27930046 -0.27837894
-0.27773804 -0.27737857 -0.27597815 -0.27585191
-0.27527056 -0.27479113 -0.27430859 -0.27336579
-0.27296214 -0.27288094 -0.27222142 -0.27174947
-0.27010038 -0.26992718 -0.26910807 -0.26839742
-0.26779163 -0.26716919 -0.26689424 -0.26602414
-0.26581002 -0.26434878 -0.26384513 -0.26203629
-0.26136879 -0.26106006 -0.26098469 -0.26024778
-0.25909152 -0.25868873 -0.25747229 -0.25646908
-0.25605173 -0.25524720 -0.25489254 -0.25396683
-0.25330972 -0.25241240 -0.25228240 -0.25171683
-0.25087233 -0.25035021 -0.25005570 -0.24932443
-0.24831978 -0.24775654 -0.24734078 -0.24626252
-0.24532550 -0.24511293 -0.24455343 -0.24392550
-0.24318053 -0.24277437 -0.24238927 -0.24197989
-0.24042384 -0.23991698 -0.23953783 -0.23862875
-0.23825183 -0.23767854 -0.23681725 -0.23651171
-0.23601743 -0.23580678 -0.23478752 -0.23461095
-0.23359592 -0.23268772 -0.23221373 -0.23164250
-0.23098215 -0.22958248 -0.22931658 -0.22882150
-0.22850263 -0.22771984 -0.22691321 -0.22635638
-0.22605460 -0.22551909 -0.22539363 -0.22488432
-0.22424288 -0.22346614 -0.22315838 -0.22237615
-0.22180029 -0.22157252 -0.22079070 -0.22029655
-0.21940335 -0.21876046 -0.21864189 -0.21800726
-0.21723378 -0.21665231 -0.21593223 -0.21527898
-0.21517237 -0.21462911 -0.21411534 -0.21335346
-0.21296062 -0.21260877 -0.21184904 -0.21147421
-0.21103301 -0.21056897 -0.21023210 -0.20995640
-0.20910648 -0.20844089 -0.20799407 -0.20755174
-0.20735483 -0.20655726 -0.20554534 -0.20528374
-0.20514670 -0.20438886 -0.20402149 -0.20369890
-0.20344924 -0.20287644 -0.20259569 -0.20248178
-0.20212278 -0.20154440 -0.20108108 -0.20090813
-0.20076709 -0.20043114 -0.19990462 -0.19941824
-0.19897333 -0.19845708 -0.19827875 -0.19776660
-0.19721786 -0.19674936 -0.19670211 -0.19634927
-0.19607062 -0.19534111 -0.19494485 -0.19434715
-0.19421419 -0.19413295 -0.19376010 -0.19318883
-0.19277538 -0.19262471 -0.19209867 -0.19186468
-0.19167252 -0.19110329 -0.19050424 -0.19029893
-0.18990531 -0.18989771 -0.18946712 -0.18900214
-0.18874571 -0.18849588 -0.18793204 -0.18772218
-0.18713930 -0.18704851 -0.18682130 -0.18643327
-0.18615969 -0.18562807 -0.18506648 -0.18478385
-0.18459421 -0.18427410 -0.18419341 -0.18383798
-0.18338209 -0.18297101 -0.18293324 -0.18224542
-0.18213589 -0.18186436 -0.18172596 -0.18161959
-0.18100135 -0.18072654 -0.18048007 -0.18002568
-0.17974120 -0.17930243 -0.17894169 -0.17841279
-0.17832106 -0.17738457 -0.17735382 -0.17718165
-0.17651624 -0.17646022 -0.17619734 -0.17588680
-0.17553928 -0.17510832 -0.17476920 -0.17460307
-0.17424696 -0.17369881 -0.17352291 -0.17327976
-0.17288669 -0.17258272 -0.17233357 -0.17150647
-0.17126587 -0.17080841 -0.17023157 -0.17002569
-0.16976104 -0.16933846 -0.16919870 -0.16872657
-0.16823255 -0.16798695 -0.16748191 -0.16716069
-0.16709895 -0.16653993 -0.16607053 -0.16569744
-0.16552198 -0.16514326 -0.16422032 -0.16389676
-0.16378921 -0.16282587 -0.16274138 -0.16232107
-0.16215734 -0.16208863 -0.16079315 -0.16031859
-0.16007646 -0.15917374 -0.15890725 -0.15836854
-0.15790134 -0.15703913 -0.15651412 -0.15591078
-0.15535562 -0.15492033 -0.15465888 -0.15395494
-0.15328167 -0.15268656 -0.15156865 -0.15129489
-0.15118136 -0.15058927 -0.15030345 -0.14919531
-0.14827092 -0.14449236 -0.14178774 -0.14087384
-0.14005256
Fermi Energy [eV] : -3.811024
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
OT| Eigensolver reached convergence in 763 iterations
0.19181627
HOMO - LUMO gap [eV] : 9.030610
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -1322.383368758011557
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 5 x 1 x 1 3860 0.0% 100.0% 0.0%
flops 13 x 1 x 1 4992 0.0% 100.0% 0.0%
flops 1 x 1 x 128 5120 0.0% 100.0% 0.0%
flops 1 x 1 x 129 5160 0.0% 100.0% 0.0%
flops 1 x 1 x 160 12800 0.0% 100.0% 0.0%
flops 1 x 1 x 1104 88320 0.0% 100.0% 0.0%
flops 1 x 1 x 1109 88720 0.0% 100.0% 0.0%
flops 2 x 1 x 128 195584 0.0% 100.0% 0.0%
flops 2 x 1 x 130 198640 0.0% 100.0% 0.0%
flops 64 x 1 x 129 330240 0.0% 100.0% 0.0%
flops 79 x 1 x 129 407640 0.0% 100.0% 0.0%
flops 92 x 1 x 129 474720 0.0% 100.0% 0.0%
flops 2 x 1 x 160 488960 0.0% 100.0% 0.0%
flops 87 x 1 x 129 897840 0.0% 100.0% 0.0%
flops 1 x 128 x 128 1769472 0.0% 100.0% 0.0%
flops 1 x 128 x 129 1783296 0.0% 100.0% 0.0%
flops 1 x 129 x 128 1783296 0.0% 100.0% 0.0%
flops 1 x 129 x 129 1797228 0.0% 100.0% 0.0%
flops 32 x 1 x 129 2641920 0.0% 100.0% 0.0%
flops 2 x 1 x 1104 3373824 0.0% 100.0% 0.0%
flops 2 x 1 x 1109 3389104 0.0% 100.0% 0.0%
flops 138 x 1 x 129 3560400 0.0% 100.0% 0.0%
flops 1 x 128 x 160 4423680 0.0% 100.0% 0.0%
flops 1 x 160 x 128 4423680 0.0% 100.0% 0.0%
flops 1 x 129 x 160 4458240 0.0% 100.0% 0.0%
flops 1 x 160 x 129 4458240 0.0% 100.0% 0.0%
flops 64 x 1 x 130 6356480 0.0% 100.0% 0.0%
flops 64 x 1 x 128 6586368 0.0% 100.0% 0.0%
flops 79 x 1 x 130 7846280 0.0% 100.0% 0.0%
flops 79 x 1 x 128 8130048 0.0% 100.0% 0.0%
flops 92 x 1 x 130 9137440 0.0% 100.0% 0.0%
flops 92 x 1 x 128 9467904 0.0% 100.0% 0.0%
flops 143 x 1 x 129 9592440 0.0% 100.0% 0.0%
flops 1 x 160 x 160 11059200 0.0% 100.0% 0.0%
flops 64 x 1 x 160 16465920 0.0% 100.0% 0.0%
flops 87 x 1 x 130 17281680 0.0% 100.0% 0.0%
flops 87 x 1 x 128 17906688 0.0% 100.0% 0.0%
flops 79 x 1 x 160 20325120 0.0% 100.0% 0.0%
flops 2 x 128 x 1104 22609920 0.0% 100.0% 0.0%
flops 2 x 128 x 1109 22712320 0.0% 100.0% 0.0%
flops 2 x 130 x 1104 22963200 0.0% 100.0% 0.0%
flops 2 x 130 x 1109 23067200 0.0% 100.0% 0.0%
flops 92 x 1 x 160 23669760 0.0% 100.0% 0.0%
flops 1 x 128 x 1104 25436160 0.0% 100.0% 0.0%
flops 1 x 128 x 1109 25551360 0.0% 100.0% 0.0%
flops 1 x 129 x 1104 25634880 0.0% 100.0% 0.0%
flops 1 x 129 x 1109 25750980 0.0% 100.0% 0.0%
flops 87 x 1 x 160 44766720 0.0% 100.0% 0.0%
flops 32 x 1 x 130 50851840 0.0% 100.0% 0.0%
flops 32 x 1 x 128 52690944 0.0% 100.0% 0.0%
flops 2 x 160 x 1104 56524800 0.0% 100.0% 0.0%
flops 2 x 160 x 1109 56780800 0.0% 100.0% 0.0%
flops 1 x 160 x 1104 63590400 0.0% 100.0% 0.0%
flops 1 x 160 x 1109 63878400 0.0% 100.0% 0.0%
flops 138 x 1 x 130 68530800 0.0% 100.0% 0.0%
flops 138 x 1 x 128 71009280 0.0% 100.0% 0.0%
flops 5 x 32 x 32 71147520 0.0% 100.0% 0.0%
flops 79 x 128 x 128 85426176 0.0% 100.0% 0.0%
flops 79 x 128 x 129 86093568 0.0% 100.0% 0.0%
flops 79 x 129 x 128 86093568 0.0% 100.0% 0.0%
flops 79 x 129 x 129 86766174 0.0% 100.0% 0.0%
flops 13 x 32 x 32 92012544 0.0% 100.0% 0.0%
flops 92 x 128 x 128 99483648 0.0% 100.0% 0.0%
flops 92 x 128 x 129 100260864 0.0% 100.0% 0.0%
flops 92 x 129 x 128 100260864 0.0% 100.0% 0.0%
flops 92 x 129 x 129 101044152 0.0% 100.0% 0.0%
flops 64 x 128 x 128 113246208 0.0% 100.0% 0.0%
flops 64 x 1 x 1104 113614848 0.0% 100.0% 0.0%
flops 64 x 1 x 1109 114129408 0.0% 100.0% 0.0%
flops 64 x 128 x 129 114130944 0.0% 100.0% 0.0%
flops 64 x 129 x 128 114130944 0.0% 100.0% 0.0%
flops 64 x 129 x 129 115022592 0.0% 100.0% 0.0%
flops 32 x 1 x 160 131727360 0.0% 100.0% 0.0%
flops 138 x 1 x 160 177523200 0.0% 100.0% 0.0%
flops 143 x 1 x 130 184635880 0.0% 100.0% 0.0%
flops 87 x 128 x 128 188153856 0.0% 100.0% 0.0%
flops 87 x 128 x 129 189623808 0.0% 100.0% 0.0%
flops 87 x 129 x 128 189623808 0.0% 100.0% 0.0%
flops 87 x 129 x 129 191105244 0.0% 100.0% 0.0%
flops 143 x 1 x 128 191313408 0.0% 100.0% 0.0%
flops 79 x 128 x 160 213565440 0.0% 100.0% 0.0%
flops 79 x 160 x 128 213565440 0.0% 100.0% 0.0%
flops 79 x 129 x 160 215233920 0.0% 100.0% 0.0%
flops 79 x 160 x 129 215233920 0.0% 100.0% 0.0%
flops 92 x 128 x 160 248709120 0.0% 100.0% 0.0%
flops 92 x 160 x 128 248709120 0.0% 100.0% 0.0%
flops 92 x 129 x 160 250652160 0.0% 100.0% 0.0%
flops 92 x 160 x 129 250652160 0.0% 100.0% 0.0%
flops 64 x 128 x 160 283115520 0.0% 100.0% 0.0%
flops 64 x 160 x 128 283115520 0.0% 100.0% 0.0%
flops 64 x 129 x 160 285327360 0.0% 100.0% 0.0%
flops 64 x 160 x 129 285327360 0.0% 100.0% 0.0%
flops 87 x 160 x 128 470384640 0.0% 100.0% 0.0%
flops 87 x 128 x 160 470384640 0.0% 100.0% 0.0%
flops 87 x 160 x 129 474059520 0.0% 100.0% 0.0%
flops 87 x 129 x 160 474059520 0.0% 100.0% 0.0%
flops 143 x 1 x 160 478283520 0.0% 100.0% 0.0%
flops 79 x 160 x 160 533913600 0.0% 100.0% 0.0%
flops 79 x 128 x 1104 535855104 0.0% 100.0% 0.0%
flops 79 x 128 x 1109 538281984 0.0% 100.0% 0.0%
flops 79 x 129 x 1104 540041472 0.0% 100.0% 0.0%
flops 79 x 129 x 1109 542487312 0.0% 100.0% 0.0%
flops 92 x 160 x 160 621772800 0.0% 100.0% 0.0%
flops 92 x 128 x 1104 624033792 0.0% 100.0% 0.0%
flops 92 x 128 x 1109 626860032 0.0% 100.0% 0.0%
flops 92 x 129 x 1104 628909056 0.0% 100.0% 0.0%
flops 92 x 129 x 1109 631757376 0.0% 100.0% 0.0%
flops 64 x 160 x 160 707788800 0.0% 100.0% 0.0%
flops 64 x 130 x 1104 734822400 0.0% 100.0% 0.0%
flops 64 x 130 x 1109 738150400 0.0% 100.0% 0.0%
flops 138 x 128 x 128 746127360 0.0% 100.0% 0.0%
flops 138 x 128 x 129 751956480 0.0% 100.0% 0.0%
flops 138 x 129 x 128 751956480 0.0% 100.0% 0.0%
flops 138 x 129 x 129 757831140 0.0% 100.0% 0.0%
flops 32 x 128 x 128 905969664 0.0% 100.0% 0.0%
flops 32 x 1 x 1104 908918784 0.0% 100.0% 0.0%
flops 32 x 1 x 1109 913035264 0.0% 100.0% 0.0%
flops 32 x 128 x 129 913047552 0.0% 100.0% 0.0%
flops 32 x 129 x 128 913047552 0.0% 100.0% 0.0%
flops 32 x 129 x 129 920180736 0.0% 100.0% 0.0%
flops 87 x 160 x 160 1175961600 0.0% 100.0% 0.0%
flops 87 x 128 x 1104 1180237824 0.0% 100.0% 0.0%
flops 87 x 128 x 1109 1185583104 0.0% 100.0% 0.0%
flops 87 x 129 x 1104 1189458432 0.0% 100.0% 0.0%
flops 87 x 129 x 1109 1194845472 0.0% 100.0% 0.0%
flops 79 x 160 x 1104 1339637760 0.0% 100.0% 0.0%
flops 79 x 160 x 1109 1345704960 0.0% 100.0% 0.0%
flops 92 x 160 x 1104 1560084480 0.0% 100.0% 0.0%
flops 92 x 160 x 1109 1567150080 0.0% 100.0% 0.0%
flops 64 x 129 x 1104 1640632320 0.0% 100.0% 0.0%
flops 64 x 129 x 1109 1648062720 0.0% 100.0% 0.0%
flops 138 x 160 x 128 1865318400 0.0% 100.0% 0.0%
flops 138 x 128 x 160 1865318400 0.0% 100.0% 0.0%
flops 138 x 160 x 129 1879891200 0.0% 100.0% 0.0%
flops 138 x 129 x 160 1879891200 0.0% 100.0% 0.0%
flops 143 x 128 x 128 2010218496 0.0% 100.0% 0.0%
flops 143 x 128 x 129 2025923328 0.0% 100.0% 0.0%
flops 143 x 129 x 128 2025923328 0.0% 100.0% 0.0%
flops 143 x 129 x 129 2041750854 0.0% 100.0% 0.0%
flops 32 x 160 x 128 2264924160 0.0% 100.0% 0.0%
flops 32 x 128 x 160 2264924160 0.0% 100.0% 0.0%
flops 32 x 160 x 129 2282618880 0.0% 100.0% 0.0%
flops 32 x 129 x 160 2282618880 0.0% 100.0% 0.0%
flops 64 x 128 x 1104 2351431680 0.0% 100.0% 0.0%
flops 64 x 128 x 1109 2362081280 0.0% 100.0% 0.0%
flops 87 x 160 x 1104 2950594560 0.0% 100.0% 0.0%
flops 87 x 160 x 1109 2963957760 0.0% 100.0% 0.0%
flops 138 x 160 x 160 4663296000 0.0% 100.0% 0.0%
flops 138 x 128 x 1104 4680253440 0.0% 100.0% 0.0%
flops 138 x 128 x 1109 4701450240 0.0% 100.0% 0.0%
flops 138 x 129 x 1104 4716817920 0.0% 100.0% 0.0%
flops 138 x 129 x 1109 4738180320 0.0% 100.0% 0.0%
flops 5 x 5 x 128 4780224000 0.0% 100.0% 0.0%
flops 5 x 5 x 129 4817569500 0.0% 100.0% 0.0%
flops 143 x 160 x 128 5025546240 0.0% 100.0% 0.0%
flops 143 x 128 x 160 5025546240 0.0% 100.0% 0.0%
flops 143 x 160 x 129 5064808320 0.0% 100.0% 0.0%
flops 143 x 129 x 160 5064808320 0.0% 100.0% 0.0%
flops 32 x 160 x 160 5662310400 0.0% 100.0% 0.0%
flops 32 x 130 x 1104 5878579200 0.0% 100.0% 0.0%
flops 64 x 160 x 1104 5878579200 0.0% 100.0% 0.0%
flops 32 x 130 x 1109 5905203200 0.0% 100.0% 0.0%
flops 64 x 160 x 1109 5905203200 0.0% 100.0% 0.0%
flops 13 x 5 x 128 6165952000 0.0% 100.0% 0.0%
flops 5 x 13 x 128 6166284800 0.0% 100.0% 0.0%
flops 6 x 6 x 128 6195170304 0.0% 100.0% 0.0%
flops 13 x 5 x 129 6214123500 0.0% 100.0% 0.0%
flops 5 x 13 x 129 6214458900 0.0% 100.0% 0.0%
flops 6 x 6 x 129 6243570072 0.0% 100.0% 0.0%
flops 13 x 13 x 128 8015953920 0.0% 100.0% 0.0%
flops 13 x 13 x 129 8078578560 0.0% 100.0% 0.0%
flops 17 x 6 x 128 8708221440 0.0% 100.0% 0.0%
flops 6 x 17 x 128 8708691456 0.0% 100.0% 0.0%
flops 17 x 6 x 129 8776254420 0.0% 100.0% 0.0%
flops 6 x 17 x 129 8776728108 0.0% 100.0% 0.0%
flops 138 x 160 x 1104 11700633600 0.0% 100.0% 0.0%
flops 138 x 160 x 1109 11753625600 0.0% 100.0% 0.0%
flops 5 x 1 x 5 11904780400 0.0% 100.0% 0.0%
flops 5 x 5 x 160 11950560000 0.0% 100.0% 0.0%
flops 17 x 17 x 128 12336979968 0.0% 100.0% 0.0%
flops 17 x 17 x 129 12433362624 0.0% 100.0% 0.0%
flops 143 x 160 x 160 12563865600 0.0% 100.0% 0.0%
flops 143 x 128 x 1104 12609552384 0.0% 100.0% 0.0%
flops 143 x 128 x 1109 12666660864 0.0% 100.0% 0.0%
flops 143 x 129 x 1104 12708064512 0.0% 100.0% 0.0%
flops 143 x 129 x 1109 12765619152 0.0% 100.0% 0.0%
flops 32 x 129 x 1104 13125058560 0.0% 100.0% 0.0%
flops 32 x 129 x 1109 13184501760 0.0% 100.0% 0.0%
flops 13 x 1 x 5 15396026880 0.0% 100.0% 0.0%
flops 5 x 1 x 13 15396026880 0.0% 100.0% 0.0%
flops 13 x 5 x 160 15414880000 0.0% 100.0% 0.0%
flops 5 x 13 x 160 15415712000 0.0% 100.0% 0.0%
flops 6 x 6 x 160 15487925760 0.0% 100.0% 0.0%
flops 32 x 128 x 1104 18811453440 0.0% 100.0% 0.0%
flops 32 x 128 x 1109 18896650240 0.0% 100.0% 0.0%
flops 13 x 1 x 13 19911131136 0.0% 100.0% 0.0%
flops 13 x 13 x 160 20039884800 0.0% 100.0% 0.0%
flops 17 x 6 x 160 21770553600 0.0% 100.0% 0.0%
flops 6 x 17 x 160 21771728640 0.0% 100.0% 0.0%
flops 17 x 17 x 160 30842449920 0.0% 100.0% 0.0%
flops 143 x 160 x 1104 31523880960 0.0% 100.0% 0.0%
flops 143 x 160 x 1109 31666652160 0.0% 100.0% 0.0%
flops 32 x 160 x 1104 47028633600 0.0% 100.0% 0.0%
flops 32 x 160 x 1109 47241625600 0.0% 100.0% 0.0%
flops 5 x 32 x 5 218845324800 0.0% 100.0% 0.0%
flops 13 x 32 x 5 283024834560 0.0% 100.0% 0.0%
flops 5 x 32 x 13 283024834560 0.0% 100.0% 0.0%
flops 13 x 32 x 13 366025900032 0.0% 100.0% 0.0%
flops inhomo. stacks 136762118156 100.0% 0.0% 0.0%
flops total 2.082930E+12 6.6% 93.4% 0.0%
flops max/rank 160.373613E+09 7.5% 92.5% 0.0%
matmuls inhomo. stacks 106758 100.0% 0.0% 0.0%
matmuls total 853533616 0.0% 100.0% 0.0%
number of processed stacks 1657338 6.4% 93.6% 0.0%
average stack size 1.0 550.4 0.0
marketing flops 2.354283E+12
-------------------------------------------------------------------------------
# multiplications 11056
max memory usage/rank 3.172704E+09
# max total images/rank 1
# max 3D layers 1
# MPI messages exchanged 1061376
MPI messages size (bytes):
total size 827.925398E+09
min size 0.000000E+00
max size 9.839048E+06
average size 780.049125E+03
MPI breakdown and total messages size (bytes):
size <= 128 810504 259440
128 < size <= 8192 9648 11152128
8192 < size <= 32768 86559 766292016
32768 < size <= 131072 1638 213860376
131072 < size <= 4194304 75747 70029202344
4194304 < size <= 16777216 77280 756937352640
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Bcast 209 12.
MP_Allreduce 54817 9.
MP_Alltoall 33912 74981.
MP_ISend 176772 311206.
MP_IRecv 176772 309750.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- DBM STATISTICS -
- -
-------------------------------------------------------------------------------
M x N x K COUNT PERCENT
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- GRID STATISTICS -
- -
-------------------------------------------------------------------------------
LP KERNEL BACKEND COUNT PERCENT
1 collocate ortho CPU 5677061 26.70%
0 collocate ortho CPU 4787178 22.52%
1 integrate ortho CPU 3003275 14.13%
2 collocate ortho CPU 2787782 13.11%
0 integrate ortho CPU 2577440 12.12%
2 integrate ortho CPU 1456675 6.85%
3 collocate ortho CPU 577115 2.71%
3 integrate ortho CPU 299530 1.41%
4 collocate ortho CPU 44355 0.21%
4 integrate ortho CPU 22915 0.11%
0 collocate general CPU 18496 0.09%
0 integrate general CPU 9248 0.04%
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 3215
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 316371 cutoff [a.u.] 140.00
count for grid 2: 575708 cutoff [a.u.] 46.67
count for grid 3: 574188 cutoff [a.u.] 15.56
count for grid 4: 156218 cutoff [a.u.] 5.19
total gridlevel count : 1622485
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 4
MP_Bcast 12679 106323.
MP_Allreduce 48591 5158.
MP_Sync 192
MP_Alltoall 198 9966395.
MP_SendRecv 794 125639.
MP_ISendRecv 600 3586168.
MP_Wait 2003
MP_comm_split 126
MP_ISend 1220 408232.
MP_IRecv 1220 407873.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 2024.1, the CP2K developers group (2024).
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
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for
electronic structure
theory and computational science.
https://doi.org/10.1088/0953-8984/26/21/213201
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
Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010).
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
https://doi.org/10.1021/ct1002225
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
Guidon, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009).
Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
Gaussian Basis Sets.
https://doi.org/10.1021/ct900494g
Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008).
Ab initio molecular dynamics using hybrid density functionals.
https://doi.org/10.1063/1.2931945
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
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
https://doi.org/10.1016/j.cpc.2004.12.014
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://doi.org/10.1109/JPROC.2004.840301
Heyd, J; Scuseria, GE.
JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004).
Assessment and validation of a screened Coulomb hybrid density
functional.
https://doi.org/10.1063/1.1668634
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://doi.org/10.1063/1.1543154
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://doi.org/10.1103/PhysRevB.58.3641
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
https://doi.org/10.1080/002689797170220
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 0.110 0.129 273.568 273.570
qs_energies 1 2.0 0.000 0.000 272.951 272.951
scf_env_do_scf 1 3.0 0.000 0.000 201.016 201.018
qs_ks_update_qs_env 10 5.0 0.000 0.000 188.856 188.858
rebuild_ks_matrix 9 6.0 0.000 0.000 188.833 188.835
qs_ks_build_kohn_sham_matrix 9 7.0 0.002 0.003 188.832 188.835
hfx_ks_matrix 9 8.0 0.000 0.000 179.622 179.624
integrate_four_center 9 9.0 1.981 3.234 179.593 179.595
integrate_four_center_main 9 10.0 0.486 1.347 154.162 156.200
integrate_four_center_bin 685 11.0 153.677 155.765 153.677 155.765
init_scf_loop 1 4.0 0.000 0.000 118.498 118.498
scf_env_do_scf_inner_loop 9 4.0 0.001 0.001 82.495 82.514
scf_post_calculation_gpw 1 3.0 0.000 0.000 58.981 58.981
make_lumo_gpw 1 4.0 0.000 0.000 57.717 57.718
dbcsr_multiply_generic 11056 7.9 0.311 0.320 54.316 57.590
ot_eigensolver 1 5.0 0.012 0.013 57.224 57.224
multiply_cannon 11056 8.9 0.837 0.933 32.449 37.946
mp_waitall_1 531471 12.1 23.649 31.237 23.649 31.237
multiply_cannon_loop 11056 9.9 0.246 0.261 26.142 29.997
multiply_cannon_metrocomm3 44224 10.9 0.059 0.062 12.747 22.172
multiply_cannon_multrec 44224 10.9 5.130 18.058 5.192 18.140
integrate_four_center_load 9 10.0 0.000 0.000 17.454 17.455
hfx_load_balance 1 11.0 0.006 0.007 17.454 17.455
make_m2s 22112 8.9 0.171 0.176 15.607 16.851
make_images 22112 9.9 4.514 5.713 13.709 14.721
qs_energies_init_hamiltonians 1 3.0 0.000 0.001 12.401 12.402
build_core_hamiltonian_matrix 1 4.0 0.000 0.000 12.189 12.192
overlap_condnum 1 5.0 0.016 0.068 12.047 12.054
arnoldi_conjugate_gradient 5 6.0 0.094 0.274 12.005 12.021
dbcsr_sym_m_v_mult 9378 7.0 0.150 0.270 9.725 9.960
ot_mini 772 6.0 0.005 0.006 9.390 9.445
multiply_cannon_metrocomm1 44224 10.9 0.064 0.071 4.446 9.301
make_images_data 22112 10.9 0.118 0.142 6.414 9.129
hfx_load_balance_count 1 12.0 8.591 8.669 8.591 8.669
hfx_load_balance_bin 1 12.0 8.592 8.668 8.592 8.668
qs_ot_get_derivative 387 7.0 0.003 0.003 8.485 8.605
multiply_cannon_metrocomm4 33168 10.9 0.055 0.060 3.325 8.397
mp_irecv_dv 74422 11.9 3.206 8.111 3.206 8.111
hybrid_alltoall_any 22477 11.9 0.455 3.084 5.278 7.988
parallel_gemm_fm 191 8.9 0.000 0.000 7.491 7.608
parallel_gemm_fm_gemm 191 9.9 0.000 0.001 7.491 7.607
cp_fm_gemm 191 10.9 7.490 7.607 7.490 7.607
mp_sum_d 20056 7.5 4.992 7.509 4.992 7.509
qs_ot_get_p 793 6.0 0.006 0.007 5.446 7.428
mp_sum_l 52475 9.0 4.736 6.875 4.736 6.875
dbcsr_sym_m_v_mult_local_mm 9378 8.0 6.124 6.431 6.145 6.451
qs_scf_write_mos 10 5.1 0.003 0.022 6.070 6.096
dbcsr_dot_sd 2338 7.2 0.054 0.073 3.505 5.737
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2025-11-04 22:07:13.004
***** ** *** *** ** PROGRAM RAN ON nid002764
** **** ****** PROGRAM RAN BY maxpi
***** ** ** ** ** PROGRAM PROCESS ID 3872479
**** ** ******* ** PROGRAM STOPPED IN /cfs/klemming/projects/supr/naiss2023
-5-184/trap_simulations/PBE0/pe_pure/
cp2k/methods/GPW/C192