[CP2K-user] [CP2K:21636] Upward Relaxation of Au Surface Atoms in C₆₀-on-Au(111) Geometry Optimization (CP2K v8.0)
hamid zabihi
hamidzabihiheshajin2023 at gmail.com
Wed Jul 9 02:40:50 UTC 2025
Dear CP2K community,
I am performing a geometry optimization of a *C₆₀ molecule adsorbed on an
Au(111) slab*, using *PBE+D3* and *DZVP-MOLOPT-SR-GTH* basis sets.
The initial configuration had C₆₀ placed ~3 Å above the gold surface.
However, after optimization, I noticed that *several top-layer Au atoms
were pulled significantly upward*—toward the C₆₀. This distortion seems
nonphysical and may indicate issues with my setup or parameters.
I would be grateful for any advice on:
-
Best practices for modeling *molecule-surface interactions* in CP2K
-
Ensuring *slab stability* and correct *adsorption behavior*
-
Whether this is a known issue with this CP2K version or functional
*System details:*
-
CP2K version: 8.0 (development)
-
Functional: PBE with D3 dispersion correction
-
Basis sets: DZVP-MOLOPT-SR-GTH
-
Slab: 4-layer Au(111), ~15 Å vacuum in y-direction, bottom layers
unconstrained
I’ve attached the following files:
-
cp2k_c60_au_geoopt.inp: Input file
-
out-C60_Au_GEO_OPT.log: Optimization output
-
C60_Au_opt-trajectory.xyz-pos-1: Final trajectory
Thank you in advance for your help!
Best regards,
*Hamid Zabihi*
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DBCSR| CPU Multiplication driver SMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Use memory pool for CPU allocation F
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation F
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
DBCSR| MPI: My node id 0
DBCSR| MPI: Number of nodes 32
DBCSR| OMP: Current number of threads 1
DBCSR| OMP: Max number of threads 1
DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00
**** **** ****** ** PROGRAM STARTED AT 2025-07-08 19:42:09.227
***** ** *** *** ** PROGRAM STARTED ON hpc10
** **** ****** PROGRAM STARTED BY 98722002
***** ** ** ** ** PROGRAM PROCESS ID 22283
**** ** ******* ** PROGRAM STARTED IN /home/98722002/Desktop/WORK-DIRECTORY
/C60_Au/01-GEO-OPT/Au-C60/dft
CP2K| version string: CP2K version 8.0 (Development Version)
CP2K| source code revision number: git:14d32d5
CP2K| cp2kflags: omp libint fftw3 libxc pexsi parallel mpi3 scalapack quip smm_
CP2K| dnn smm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at Mon Oct 11 13:42:10 +0330 2021
CP2K| Program compiled for local
CP2K| Data directory path /home/98722002/cp2k-2025.1/data
CP2K| Input file name cp2k_au_geoopt.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name BASIS_MOLOPT
GLOBAL| Potential file name POTENTIAL
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name au_slab_extended.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name Au_opt
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. SL
GLOBAL| Run type GEO_OPT
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 32
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 131738196 131738196 131738196 131738196
MEMORY| MemFree 86803180 86803180 86803180 86803180
MEMORY| Buffers 0 0 0 0
MEMORY| Cached 41153892 41153892 41153892 41153892
MEMORY| Slab 712112 712112 712112 712112
MEMORY| SReclaimable 443748 443748 443748 443748
MEMORY| MemLikelyFree 128400820 128400820 128400820 128400820
*** 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]: 21129.916553
CELL_TOP| Vector a [angstrom 22.984 0.000 0.000 |a| = 22.983644
CELL_TOP| Vector b [angstrom 0.000 22.984 0.000 |b| = 22.983644
CELL_TOP| Vector c [angstrom 0.000 0.000 40.000 |c| = 40.000000
CELL_TOP| Angle (b,c), alpha [degree]: 90.000000
CELL_TOP| Angle (a,c), beta [degree]: 90.000000
CELL_TOP| Angle (a,b), gamma [degree]: 90.000000
CELL_TOP| Numerically orthorhombic: YES
GENERATE| Preliminary Number of Bonds generated: 0
GENERATE| Achieved consistency in connectivity generation.
CELL| Volume [angstrom^3]: 21129.916553
CELL| Vector a [angstrom]: 22.984 0.000 0.000 |a| = 22.983644
CELL| Vector b [angstrom]: 0.000 22.984 0.000 |b| = 22.983644
CELL| Vector c [angstrom]: 0.000 0.000 40.000 |c| = 40.000000
CELL| Angle (b,c), alpha [degree]: 90.000000
CELL| Angle (a,c), beta [degree]: 90.000000
CELL| Angle (a,b), gamma [degree]: 90.000000
CELL| Numerically orthorhombic: YES
CELL_REF| Volume [angstrom^3]: 21129.916553
CELL_REF| Vector a [angstrom 22.984 0.000 0.000 |a| = 22.983644
CELL_REF| Vector b [angstrom 0.000 22.984 0.000 |b| = 22.983644
CELL_REF| Vector c [angstrom 0.000 0.000 40.000 |c| = 40.000000
CELL_REF| Angle (b,c), alpha [degree]: 90.000000
CELL_REF| Angle (a,c), beta [degree]: 90.000000
CELL_REF| Angle (a,b), gamma [degree]: 90.000000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
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** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2020) **
** J. Chem. Phys. 152, 194103 (2020) **
** **
*******************************************************************************
DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation UKS
DFT| Multiplicity 1
DFT| Number of spin states 2
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996){spin polarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 20.00
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 1.0000
vdW POTENTIAL| s8 Scaling Factor: 1.0000
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.]: 300.0
QS| Multi grid cutoff [a.u.]: 1) grid level 300.0
QS| 2) grid level 100.0
QS| 3) grid level 33.3
QS| 4) grid level 11.1
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 30.0
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
ATOMIC KIND INFORMATION
1. Atomic kind: Au Number of atoms: 160
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 7
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 30
Number of spherical basis functions: 25
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.950008 0.074626
1.563057 -0.007898
0.666664 -0.297688
0.251083 0.136809
0.081714 0.088198
1 2 3s 2.950008 0.228793
1.563057 -0.295041
0.666664 0.955676
0.251083 -0.809517
0.081714 0.207484
1 3 3px 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 3 3py 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 3 3pz 2.950008 0.148824
1.563057 0.025430
0.666664 -0.123003
0.251083 0.033648
0.081714 0.059008
1 4 4px 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 4 4py 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 4 4pz 2.950008 0.169603
1.563057 -0.791540
0.666664 0.759522
0.251083 -0.513201
0.081714 0.071875
1 5 4dx2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 5 4dxy 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dxz 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dy2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 5 4dyz 2.950008 -0.241786
1.563057 2.285709
0.666664 0.653124
0.251083 0.081185
0.081714 0.002412
1 5 4dz2 2.950008 -0.139595
1.563057 1.319655
0.666664 0.377081
0.251083 0.046872
0.081714 0.001393
1 6 5dx2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 6 5dxy 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dxz 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dy2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 6 5dyz 2.950008 -0.081942
1.563057 -1.062673
0.666664 -0.143813
0.251083 -0.040072
0.081714 0.037880
1 6 5dz2 2.950008 -0.047309
1.563057 -0.613535
0.666664 -0.083031
0.251083 -0.023136
0.081714 0.021870
1 7 5fx3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
1 7 5fx2y 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fx2z 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fxy2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fxyz 2.950008 -0.282436
1.563057 -2.415719
0.666664 -0.266304
0.251083 -0.075774
0.081714 0.021853
1 7 5fxz2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fy3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
1 7 5fy2z 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fyz2 2.950008 -0.163065
1.563057 -1.394716
0.666664 -0.153751
0.251083 -0.043748
0.081714 0.012617
1 7 5fz3 2.950008 -0.072925
1.563057 -0.623736
0.666664 -0.068759
0.251083 -0.019565
0.081714 0.005642
GTH Potential information for GTH-PBE-q11
Description: Goedecker-Teter-Hutter pseudopotential
Goedecker et al., PRB 54, 1703 (1996)
Hartwigsen et al., PRB 58, 3641 (1998)
Krack, TCA 114, 145 (2005)
Gaussian exponent of the core charge distribution: 1.436369
Electronic configuration (s p d ...): 1 0 10
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.590000 10.517179
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.543847 5.786811 -2.250680
-2.250680 2.905615
1 0.609173 4.284049 -4.071285
-4.071285 4.817210
2 0.437309 -7.403281 3.010193
3.010193 -3.413238
2. Atomic kind: C Number of atoms: 60
Orbital Basis Set DZVP-MOLOPT-SR-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 5
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 5.605331 0.322515
2.113016 0.213043
0.769911 -0.209686
0.348157 -0.219794
0.128212 -0.022789
1 2 3s 5.605331 0.552234
2.113016 0.082072
0.769911 0.007843
0.348157 0.136893
0.128212 0.074283
1 3 3px 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3py 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 3 3pz 5.605331 -0.703879
2.113016 -0.642521
0.769911 -0.374851
0.348157 -0.139743
0.128212 -0.027849
1 4 4px 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4py 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 4 4pz 5.605331 -0.480376
2.113016 -0.552894
0.769911 -0.316145
0.348157 0.210505
0.128212 0.076095
1 5 4dx2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dxy 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dxz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dy2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
1 5 4dyz 5.605331 1.108557
2.113016 0.475102
0.769911 0.773726
0.348157 0.049666
0.128212 0.051599
1 5 4dz2 5.605331 0.640026
2.113016 0.274300
0.769911 0.446711
0.348157 0.028674
0.128212 0.029790
GTH Potential information for GTH-PBE
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: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
MOLECULE KIND INFORMATION
All atoms are their own molecule, skipping detailed information
TOTAL NUMBERS AND MAXIMUM NUMBERS
Total number of - Atomic kinds: 2
- Atoms: 220
- Shell sets: 220
- Shells: 1420
- Primitive Cartesian functions: 1100
- Cartesian basis functions: 5640
- Spherical basis functions: 4780
Maximum angular momentum of- Orbital basis functions: 3
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 4
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 Au 79 1.065525 6.038790 1.065816 11.0000 196.9666
2 1 Au 79 5.052633 6.037261 1.058153 11.0000 196.9666
3 1 Au 79 9.033887 6.021625 1.076411 11.0000 196.9666
4 1 Au 79 13.025654 6.054857 1.098392 11.0000 196.9666
5 1 Au 79 -0.927393 8.294134 1.097413 11.0000 196.9666
6 1 Au 79 1.055238 10.544775 1.061911 11.0000 196.9666
7 1 Au 79 3.082392 8.290523 1.077829 11.0000 196.9666
8 1 Au 79 5.048683 10.552526 1.065010 11.0000 196.9666
9 1 Au 79 7.065710 8.304150 1.065766 11.0000 196.9666
10 1 Au 79 9.027114 10.598534 1.082238 11.0000 196.9666
11 1 Au 79 10.996113 8.311437 1.126140 11.0000 196.9666
12 1 Au 79 13.026748 10.566246 1.103831 11.0000 196.9666
13 1 Au 79 -0.957599 6.034071 3.069096 11.0000 196.9666
14 1 Au 79 1.052129 6.018365 5.048419 11.0000 196.9666
15 1 Au 79 3.052689 5.983478 3.052562 11.0000 196.9666
16 1 Au 79 5.051434 6.019422 5.059803 11.0000 196.9666
17 1 Au 79 7.048679 6.014480 3.061498 11.0000 196.9666
18 1 Au 79 9.056117 6.018316 5.066959 11.0000 196.9666
19 1 Au 79 11.042927 6.020118 3.082150 11.0000 196.9666
20 1 Au 79 13.076285 6.065733 5.070403 11.0000 196.9666
21 1 Au 79 -0.949424 8.286255 5.058379 11.0000 196.9666
22 1 Au 79 -0.956220 10.546319 3.071890 11.0000 196.9666
23 1 Au 79 1.071873 8.283037 3.081893 11.0000 196.9666
24 1 Au 79 1.059347 10.537977 5.045472 11.0000 196.9666
25 1 Au 79 3.065356 8.263645 5.064492 11.0000 196.9666
26 1 Au 79 3.040182 10.585383 3.044863 11.0000 196.9666
27 1 Au 79 5.060418 8.283046 3.076926 11.0000 196.9666
28 1 Au 79 5.030689 10.508573 5.059907 11.0000 196.9666
29 1 Au 79 7.045897 8.296874 5.069993 11.0000 196.9666
30 1 Au 79 7.044616 10.587399 3.061700 11.0000 196.9666
31 1 Au 79 9.017158 8.306874 3.099813 11.0000 196.9666
32 1 Au 79 9.052641 10.590760 5.068525 11.0000 196.9666
33 1 Au 79 11.051827 8.305423 5.048340 11.0000 196.9666
34 1 Au 79 11.036478 10.599034 3.085537 11.0000 196.9666
35 1 Au 79 13.050036 8.309497 3.073481 11.0000 196.9666
36 1 Au 79 13.060076 10.548488 5.075827 11.0000 196.9666
37 1 Au 79 -0.954265 6.043159 7.045023 11.0000 196.9666
38 1 Au 79 1.065288 5.993834 9.042539 11.0000 196.9666
39 1 Au 79 3.048984 5.979481 7.053741 11.0000 196.9666
40 1 Au 79 5.059833 5.989469 9.061018 11.0000 196.9666
41 1 Au 79 7.059361 6.032075 7.065876 11.0000 196.9666
42 1 Au 79 9.063816 5.999747 9.062639 11.0000 196.9666
43 1 Au 79 11.054801 6.047292 7.063970 11.0000 196.9666
44 1 Au 79 13.053063 6.046069 9.043702 11.0000 196.9666
45 1 Au 79 -0.937753 8.291764 9.050794 11.0000 196.9666
46 1 Au 79 -0.943135 10.530076 7.043152 11.0000 196.9666
47 1 Au 79 1.053162 8.269830 7.071395 11.0000 196.9666
48 1 Au 79 1.063562 10.572229 9.045974 11.0000 196.9666
49 1 Au 79 3.082016 8.263958 9.029133 11.0000 196.9666
50 1 Au 79 3.038253 10.538255 7.058116 11.0000 196.9666
51 1 Au 79 5.055533 8.274074 7.056593 11.0000 196.9666
52 1 Au 79 5.048330 10.551890 9.061637 11.0000 196.9666
53 1 Au 79 7.047641 8.287393 9.042934 11.0000 196.9666
54 1 Au 79 7.059742 10.538939 7.074783 11.0000 196.9666
55 1 Au 79 9.040048 8.296684 7.053071 11.0000 196.9666
56 1 Au 79 9.065404 10.601315 9.070662 11.0000 196.9666
57 1 Au 79 11.035521 8.301106 9.029757 11.0000 196.9666
58 1 Au 79 11.047931 10.559391 7.066837 11.0000 196.9666
59 1 Au 79 13.046600 8.305416 7.056130 11.0000 196.9666
60 1 Au 79 13.053287 10.563678 9.040059 11.0000 196.9666
61 1 Au 79 -0.902589 6.036938 11.029898 11.0000 196.9666
62 1 Au 79 1.091104 6.042708 13.023959 11.0000 196.9666
63 1 Au 79 3.074690 5.997937 11.049592 11.0000 196.9666
64 1 Au 79 5.073525 6.054041 13.066745 11.0000 196.9666
65 1 Au 79 7.064041 6.037869 11.052336 11.0000 196.9666
66 1 Au 79 9.039902 6.045113 13.055460 11.0000 196.9666
67 1 Au 79 11.046376 6.050007 11.047921 11.0000 196.9666
68 1 Au 79 13.025383 6.114385 13.025183 11.0000 196.9666
69 1 Au 79 -0.849529 8.298532 12.958077 11.0000 196.9666
70 1 Au 79 -0.908464 10.552819 11.027090 11.0000 196.9666
71 1 Au 79 1.112454 8.288541 11.002209 11.0000 196.9666
72 1 Au 79 1.082883 10.550905 13.021589 11.0000 196.9666
73 1 Au 79 3.065922 8.294461 13.051998 11.0000 196.9666
74 1 Au 79 3.066919 10.573355 11.050542 11.0000 196.9666
75 1 Au 79 5.041156 8.282134 11.054603 11.0000 196.9666
76 1 Au 79 5.068167 10.536271 13.060780 11.0000 196.9666
77 1 Au 79 7.053609 8.298237 13.043680 11.0000 196.9666
78 1 Au 79 7.057340 10.551720 11.048656 11.0000 196.9666
79 1 Au 79 9.028026 8.297977 11.033508 11.0000 196.9666
80 1 Au 79 9.038222 10.558930 13.046613 11.0000 196.9666
81 1 Au 79 11.016079 8.302623 13.016462 11.0000 196.9666
82 1 Au 79 11.054368 10.552976 11.052438 11.0000 196.9666
83 1 Au 79 13.020458 8.305020 11.015736 11.0000 196.9666
84 1 Au 79 13.034619 10.491262 13.030108 11.0000 196.9666
85 1 Au 79 -0.869454 6.337720 15.046726 11.0000 196.9666
86 1 Au 79 3.061347 6.257699 15.069289 11.0000 196.9666
87 1 Au 79 7.069876 6.337474 15.103660 11.0000 196.9666
88 1 Au 79 11.027211 6.303883 15.055972 11.0000 196.9666
89 1 Au 79 -0.868892 10.256351 15.053800 11.0000 196.9666
90 1 Au 79 1.136456 8.297194 15.304427 11.0000 196.9666
91 1 Au 79 3.054827 10.341073 15.062533 11.0000 196.9666
92 1 Au 79 5.035984 8.302806 15.293310 11.0000 196.9666
93 1 Au 79 7.068758 10.270821 15.092586 11.0000 196.9666
94 1 Au 79 9.061712 8.305010 15.317066 11.0000 196.9666
95 1 Au 79 11.024900 10.307855 15.050047 11.0000 196.9666
96 1 Au 79 12.954316 8.307469 15.332012 11.0000 196.9666
97 1 Au 79 1.065525 4.038790 1.065816 11.0000 196.9666
98 1 Au 79 5.052633 4.037261 1.058153 11.0000 196.9666
99 1 Au 79 9.033887 4.021625 1.076411 11.0000 196.9666
100 1 Au 79 13.025654 4.054857 1.098392 11.0000 196.9666
101 1 Au 79 -0.957599 4.034071 3.069096 11.0000 196.9666
102 1 Au 79 1.052129 4.018365 5.048419 11.0000 196.9666
103 1 Au 79 3.052689 3.983478 3.052562 11.0000 196.9666
104 1 Au 79 5.051434 4.019422 5.059803 11.0000 196.9666
105 1 Au 79 7.048679 4.014480 3.061498 11.0000 196.9666
106 1 Au 79 9.056117 4.018316 5.066959 11.0000 196.9666
107 1 Au 79 11.042927 4.020118 3.082150 11.0000 196.9666
108 1 Au 79 13.076285 4.065733 5.070403 11.0000 196.9666
109 1 Au 79 -0.954265 4.043159 7.045023 11.0000 196.9666
110 1 Au 79 1.065288 3.993834 9.042539 11.0000 196.9666
111 1 Au 79 3.048984 3.979481 7.053741 11.0000 196.9666
112 1 Au 79 5.059833 3.989469 9.061018 11.0000 196.9666
113 1 Au 79 7.059361 4.032075 7.065876 11.0000 196.9666
114 1 Au 79 9.063816 3.999748 9.062639 11.0000 196.9666
115 1 Au 79 11.054801 4.047292 7.063970 11.0000 196.9666
116 1 Au 79 13.053063 4.046069 9.043702 11.0000 196.9666
117 1 Au 79 -0.902589 4.036938 11.029898 11.0000 196.9666
118 1 Au 79 1.091104 4.042708 13.023959 11.0000 196.9666
119 1 Au 79 3.074690 3.997937 11.049592 11.0000 196.9666
120 1 Au 79 5.073525 4.054041 13.066745 11.0000 196.9666
121 1 Au 79 7.064041 4.037869 11.052336 11.0000 196.9666
122 1 Au 79 9.039902 4.045113 13.055460 11.0000 196.9666
123 1 Au 79 11.046376 4.050007 11.047921 11.0000 196.9666
124 1 Au 79 13.025383 4.114385 13.025183 11.0000 196.9666
125 1 Au 79 -0.869454 4.337720 15.046726 11.0000 196.9666
126 1 Au 79 3.061347 4.257699 15.069289 11.0000 196.9666
127 1 Au 79 7.069876 4.337474 15.103660 11.0000 196.9666
128 1 Au 79 11.027211 4.303883 15.055972 11.0000 196.9666
129 1 Au 79 1.065525 2.038790 1.065816 11.0000 196.9666
130 1 Au 79 5.052633 2.037261 1.058153 11.0000 196.9666
131 1 Au 79 9.033887 2.021625 1.076411 11.0000 196.9666
132 1 Au 79 13.025654 2.054857 1.098392 11.0000 196.9666
133 1 Au 79 -0.957599 2.034071 3.069096 11.0000 196.9666
134 1 Au 79 1.052129 2.018366 5.048419 11.0000 196.9666
135 1 Au 79 3.052689 1.983477 3.052562 11.0000 196.9666
136 1 Au 79 5.051434 2.019422 5.059803 11.0000 196.9666
137 1 Au 79 7.048679 2.014480 3.061498 11.0000 196.9666
138 1 Au 79 9.056117 2.018316 5.066959 11.0000 196.9666
139 1 Au 79 11.042927 2.020118 3.082150 11.0000 196.9666
140 1 Au 79 13.076285 2.065733 5.070403 11.0000 196.9666
141 1 Au 79 -0.954265 2.043159 7.045023 11.0000 196.9666
142 1 Au 79 1.065288 1.993834 9.042539 11.0000 196.9666
143 1 Au 79 3.048984 1.979481 7.053741 11.0000 196.9666
144 1 Au 79 5.059833 1.989469 9.061018 11.0000 196.9666
145 1 Au 79 7.059361 2.032076 7.065876 11.0000 196.9666
146 1 Au 79 9.063816 1.999748 9.062639 11.0000 196.9666
147 1 Au 79 11.054801 2.047292 7.063970 11.0000 196.9666
148 1 Au 79 13.053063 2.046069 9.043702 11.0000 196.9666
149 1 Au 79 -0.902589 2.036938 11.029898 11.0000 196.9666
150 1 Au 79 1.091104 2.042708 13.023959 11.0000 196.9666
151 1 Au 79 3.074690 1.997937 11.049592 11.0000 196.9666
152 1 Au 79 5.073525 2.054042 13.066745 11.0000 196.9666
153 1 Au 79 7.064041 2.037869 11.052336 11.0000 196.9666
154 1 Au 79 9.039902 2.045113 13.055460 11.0000 196.9666
155 1 Au 79 11.046376 2.050008 11.047921 11.0000 196.9666
156 1 Au 79 13.025383 2.114385 13.025183 11.0000 196.9666
157 1 Au 79 -0.869454 2.337720 15.046726 11.0000 196.9666
158 1 Au 79 3.061347 2.257700 15.069289 11.0000 196.9666
159 1 Au 79 7.069876 2.337474 15.103660 11.0000 196.9666
160 1 Au 79 11.027211 2.303883 15.055972 11.0000 196.9666
161 2 C 6 5.280457 15.795883 5.057231 4.0000 12.0107
162 2 C 6 6.730398 15.899647 5.063518 4.0000 12.0107
163 2 C 6 7.078359 17.309782 5.036641 4.0000 12.0107
164 2 C 6 5.844398 18.076788 5.015514 4.0000 12.0107
165 2 C 6 4.733239 17.140587 5.028646 4.0000 12.0107
166 2 C 6 3.574530 17.441038 5.753180 4.0000 12.0107
167 2 C 6 4.649105 14.799866 5.810311 4.0000 12.0107
168 2 C 6 7.494403 15.003014 5.818764 4.0000 12.0107
169 2 C 6 8.177676 17.772470 5.768679 4.0000 12.0107
170 2 C 6 5.755279 19.279316 5.723433 4.0000 12.0107
171 2 C 6 8.636254 15.484204 6.577967 4.0000 12.0107
172 2 C 6 8.971677 16.842306 6.553885 4.0000 12.0107
173 2 C 6 8.086745 19.021969 6.504674 4.0000 12.0107
174 2 C 6 6.896957 19.758282 6.483534 4.0000 12.0107
175 2 C 6 4.552224 19.591185 6.476426 4.0000 12.0107
176 2 C 6 3.482069 18.690128 6.489722 4.0000 12.0107
177 2 C 6 2.918544 16.407082 6.535604 4.0000 12.0107
178 2 C 6 3.442984 15.110148 6.559982 4.0000 12.0107
179 2 C 6 5.442289 13.871789 6.596226 4.0000 12.0107
180 2 C 6 6.838873 13.970966 6.603089 4.0000 12.0107
181 2 C 6 4.728814 13.614372 7.835863 4.0000 12.0107
182 2 C 6 3.490784 14.374037 7.812181 4.0000 12.0107
183 2 C 6 7.576694 13.810432 7.845021 4.0000 12.0107
184 2 C 6 8.685417 14.748312 7.830693 4.0000 12.0107
185 2 C 6 9.367640 17.517094 7.778470 4.0000 12.0107
186 2 C 6 8.820966 18.863346 7.748813 4.0000 12.0107
187 2 C 6 6.399971 20.366396 7.705641 4.0000 12.0107
188 2 C 6 4.950517 20.263325 7.701019 4.0000 12.0107
189 2 C 6 2.768553 18.426100 7.727916 4.0000 12.0107
190 2 C 6 2.416619 17.016695 7.755830 4.0000 12.0107
191 2 C 6 5.432543 13.443712 9.036474 4.0000 12.0107
192 2 C 6 6.883650 13.568006 9.038311 4.0000 12.0107
193 2 C 6 9.067410 15.396384 9.010990 4.0000 12.0107
194 2 C 6 9.418588 16.806379 8.982829 4.0000 12.0107
195 2 C 6 8.340281 19.447502 8.925469 4.0000 12.0107
196 2 C 6 7.107268 20.215940 8.903109 4.0000 12.0107
197 2 C 6 3.151212 19.073641 8.907716 4.0000 12.0107
198 2 C 6 4.263146 20.008968 8.892728 4.0000 12.0107
199 2 C 6 3.014700 14.960029 8.990363 4.0000 12.0107
200 2 C 6 2.466732 16.305344 8.959889 4.0000 12.0107
201 2 C 6 7.285570 14.231361 10.267189 4.0000 12.0107
202 2 C 6 8.355889 15.132189 10.251048 4.0000 12.0107
203 2 C 6 3.748741 14.801060 10.235227 4.0000 12.0107
204 2 C 6 4.939577 14.065200 10.254041 4.0000 12.0107
205 2 C 6 2.862819 16.980667 10.184094 4.0000 12.0107
206 2 C 6 3.200493 18.337805 10.159676 4.0000 12.0107
207 2 C 6 4.997305 19.852421 10.136562 4.0000 12.0107
208 2 C 6 6.392730 19.952976 10.140484 4.0000 12.0107
209 2 C 6 8.916055 17.415199 10.202694 4.0000 12.0107
210 2 C 6 8.389414 18.710691 10.176724 4.0000 12.0107
211 2 C 6 6.080230 14.541787 11.017096 4.0000 12.0107
212 2 C 6 3.657037 16.050701 10.970135 4.0000 12.0107
213 2 C 6 4.342555 18.818197 10.918851 4.0000 12.0107
214 2 C 6 7.185432 19.024269 10.927247 4.0000 12.0107
215 2 C 6 8.260999 16.381615 10.986081 4.0000 12.0107
216 2 C 6 5.106360 17.924049 11.676120 4.0000 12.0107
217 2 C 6 6.555655 18.028532 11.681196 4.0000 12.0107
218 2 C 6 7.101707 16.682285 11.709315 4.0000 12.0107
219 2 C 6 5.990909 15.745867 11.723548 4.0000 12.0107
220 2 C 6 4.757319 16.513582 11.200960 4.0000 12.0107
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 100
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
eps_scf_history: 0.00E+00
eps_diis: 1.00E-01
eps_eigval: 1.00E-05
--------------------------------------------------------
level_shift [a.u.]: 0.00
added MOs 60 60
--------------------------------------------------------
Mixing method: BROYDEN_MIXING
charge density mixing in g-space
--------------------------------------------------------
Smear method: FERMI_DIRAC
Electronic temperature [K]: 300.0
Electronic temperature [a.u.]: 9.50E-04
Accuracy threshold: 1.00E-10
--------------------------------------------------------
No outer SCF
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 32 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -180 179 Points: 360
PW_GRID| Bounds 2 -180 179 Points: 360
PW_GRID| Bounds 3 -300 299 Points: 600
PW_GRID| Volume element (a.u.^3) 0.1834E-02 Volume (a.u.^3) 142591.7466
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2430000.0 2430000 2430000
PW_GRID| G-Rays 6750.0 6750 6750
PW_GRID| Real Space Points 2430000.0 2592000 2376000
PW_GRID| Information for grid number 2
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 32 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 100.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -100 99 Points: 200
PW_GRID| Bounds 2 -100 99 Points: 200
PW_GRID| Bounds 3 -180 179 Points: 360
PW_GRID| Volume element (a.u.^3) 0.9902E-02 Volume (a.u.^3) 142591.7466
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 450000.0 450800 448800
PW_GRID| G-Rays 2250.0 2254 2244
PW_GRID| Real Space Points 450000.0 504000 432000
PW_GRID| Information for grid number 3
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 32 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 33.3
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -60 59 Points: 120
PW_GRID| Bounds 2 -60 59 Points: 120
PW_GRID| Bounds 3 -100 99 Points: 200
PW_GRID| Volume element (a.u.^3) 0.4951E-01 Volume (a.u.^3) 142591.7466
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 90000.0 90960 89160
PW_GRID| G-Rays 750.0 758 743
PW_GRID| Real Space Points 90000.0 96000 72000
PW_GRID| Information for grid number 4
PW_GRID| Number of the reference grid 1
PW_GRID| Grid distributed over 32 processors
PW_GRID| Real space group dimensions 32 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 11.1
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -60 59 Points: 120
PW_GRID| Volume element (a.u.^3) 0.2292 Volume (a.u.^3) 142591.7466
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 19440.0 19944 19008
PW_GRID| G-Rays 270.0 277 264
PW_GRID| Real Space Points 19440.0 25920 17280
POISSON| Solver PERIODIC
POISSON| Periodicity XYZ
RS_GRID| Information for grid number 1
RS_GRID| Bounds 1 -180 179 Points: 360
RS_GRID| Bounds 2 -180 179 Points: 360
RS_GRID| Bounds 3 -300 299 Points: 600
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 37
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 37
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 164.0 164 164
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 149.0 149 149
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -100 99 Points: 200
RS_GRID| Bounds 2 -100 99 Points: 200
RS_GRID| Bounds 3 -180 179 Points: 360
RS_GRID| Real space distribution over 4 groups
RS_GRID| Real space distribution along direction 2
RS_GRID| Border size 27
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 3
RS_GRID| Border size 27
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 104.0 104 104
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 99.0 99 99
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -60 59 Points: 120
RS_GRID| Bounds 2 -60 59 Points: 120
RS_GRID| Bounds 3 -100 99 Points: 200
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -60 59 Points: 120
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
BFGS| Use rational function optimization for step estimation: NO
BFGS| Use model Hessian for initial guess: YES
BFGS| Restart Hessian: NO
BFGS| Trust radius: 0.472
*******************************************************************************
*** STARTING GEOMETRY OPTIMIZATION ***
*** BFGS ***
*******************************************************************************
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1000
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1000
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: Au
Electronic structure
Total number of core electrons 68.00
Total number of valence electrons 11.00
Total number of electrons 79.00
Multiplicity not specified
S [ 2.00 2.00 2.00 2.00 2.00] 1.00
P [ 6.00 6.00 6.00 6.00]
D [ 10.00 10.00]10.00
F [ 14.00]
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 3.06255 -32.277758549053
2 0.861171 -32.778076724500
3 0.116740 -32.926391871379
4 0.102783E-01 -32.927942360251
5 0.438593E-02 -32.927952691607
6 0.274140E-02 -32.927954090130
7 0.400899E-04 -32.927954985822
8 0.314090E-06 -32.927954986014
Energy components [Hartree] Total Energy :: -32.927954986014
Band Energy :: -2.476171409954
Kinetic Energy :: 24.537952510547
Potential Energy :: -57.465907496560
Virial (-V/T) :: 2.341919419392
Core Energy :: -59.873540179719
XC Energy :: -5.078741520439
Coulomb Energy :: 32.024326714145
Total Pseudopotential Energy :: -84.515778514099
Local Pseudopotential Energy :: -67.260358249140
Nonlocal Pseudopotential Energy :: -17.255420264958
Confinement :: 1.042858238323
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.189225 -5.149066
1 2 10.000 -0.228695 -6.223099
Total Electron Density at R=0: 0.000018
Guess for atomic kind: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.261814E-01 -5.246264729087
2 0.905236E-02 -5.246529568708
3 0.681743E-04 -5.246565167452
4 0.792828E-08 -5.246565169473
Energy components [Hartree] Total Energy :: -5.246565169473
Band Energy :: -1.058732595430
Kinetic Energy :: 3.518928170589
Potential Energy :: -8.765493340062
Virial (-V/T) :: 2.490955460053
Core Energy :: -8.429377169956
XC Energy :: -1.450183342358
Coulomb Energy :: 4.632995342842
Total Pseudopotential Energy :: -11.978048809389
Local Pseudopotential Energy :: -12.816738187351
Nonlocal Pseudopotential Energy :: 0.838689377962
Confinement :: 0.297434688432
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.410911 -11.181458
1 1 2.000 -0.118455 -3.223332
Total Electron Density at R=0: 0.001337
Spin 1
Re-scaling the density matrix to get the right number of electrons for spin 1
# Electrons Trace(P) Scaling factor
1000 1000.000 1.000
Spin 2
Re-scaling the density matrix to get the right number of electrons for spin 2
# Electrons Trace(P) Scaling factor
1000 1000.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 NoMix/Diag. 0.40E+00 25.5 0.46116252 -5651.7811269615 -5.65E+03
2 Broy./Diag. 0.40E+00 33.4 0.20964021 -5748.5907533998 -9.68E+01
3 Broy./Diag. 0.40E+00 33.7 0.12888291 -5651.6666124320 9.69E+01
4 Broy./Diag. 0.40E+00 33.9 0.07404467 -5658.4184684037 -6.75E+00
5 Broy./Diag. 0.40E+00 34.0 0.07744759 -5646.1634723820 1.23E+01
6 Broy./Diag. 0.40E+00 34.3 0.05381046 -5647.3793635430 -1.22E+00
7 Broy./Diag. 0.40E+00 34.6 0.01552253 -5648.2380962900 -8.59E-01
8 Broy./Diag. 0.40E+00 36.0 0.01000503 -5648.6328482889 -3.95E-01
9 Broy./Diag. 0.40E+00 37.0 0.00452261 -5648.6235155125 9.33E-03
10 Broy./Diag. 0.40E+00 40.0 0.00407903 -5648.6176802283 5.84E-03
11 Broy./Diag. 0.40E+00 36.1 0.00366806 -5648.5836470067 3.40E-02
12 Broy./Diag. 0.40E+00 36.0 0.00377222 -5648.4986309573 8.50E-02
13 Broy./Diag. 0.40E+00 39.1 0.00140456 -5648.4595176057 3.91E-02
14 Broy./Diag. 0.40E+00 38.8 0.00107986 -5648.4315083499 2.80E-02
15 Broy./Diag. 0.40E+00 40.3 0.00090391 -5648.4798452131 -4.83E-02
16 Broy./Diag. 0.40E+00 40.0 0.00063661 -5648.4570576194 2.28E-02
17 Broy./Diag. 0.40E+00 36.0 0.00061777 -5648.4645652362 -7.51E-03
18 Broy./Diag. 0.40E+00 36.0 0.00057130 -5648.4702184858 -5.65E-03
19 Broy./Diag. 0.40E+00 183.7 0.00058530 -5648.4652423013 4.98E-03
20 Broy./Diag. 0.40E+00 182.1 0.00039332 -5648.4534805284 1.18E-02
21 Broy./Diag. 0.40E+00 45.6 0.00035299 -5648.4505525015 2.93E-03
22 Broy./Diag. 0.40E+00 46.4 0.00035923 -5648.4524111410 -1.86E-03
23 Broy./Diag. 0.40E+00 48.0 0.00022559 -5648.4503532745 2.06E-03
24 Broy./Diag. 0.40E+00 46.6 0.00009124 -5648.4502498162 1.03E-04
25 Broy./Diag. 0.40E+00 38.5 0.00008750 -5648.4508090815 -5.59E-04
26 Broy./Diag. 0.40E+00 36.0 0.00010501 -5648.4534820515 -2.67E-03
27 Broy./Diag. 0.40E+00 36.0 0.00008954 -5648.4544693404 -9.87E-04
28 Broy./Diag. 0.40E+00 36.0 0.00005715 -5648.4533276026 1.14E-03
29 Broy./Diag. 0.40E+00 35.9 0.00007697 -5648.4531783095 1.49E-04
30 Broy./Diag. 0.40E+00 36.0 0.00005918 -5648.4539217737 -7.43E-04
31 Broy./Diag. 0.40E+00 36.0 0.00005462 -5648.4531015090 8.20E-04
32 Broy./Diag. 0.40E+00 36.0 0.00005310 -5648.4518738426 1.23E-03
33 Broy./Diag. 0.40E+00 36.1 0.00004575 -5648.4519936247 -1.20E-04
34 Broy./Diag. 0.40E+00 36.0 0.00001819 -5648.4521262930 -1.33E-04
35 Broy./Diag. 0.40E+00 36.0 0.00001608 -5648.4521313455 -5.05E-06
36 Broy./Diag. 0.40E+00 36.1 0.00001939 -5648.4518460709 2.85E-04
37 Broy./Diag. 0.40E+00 36.0 0.00002156 -5648.4518968152 -5.07E-05
38 Broy./Diag. 0.40E+00 36.1 0.00001295 -5648.4522668966 -3.70E-04
39 Broy./Diag. 0.40E+00 36.0 0.00001455 -5648.4521023083 1.65E-04
40 Broy./Diag. 0.40E+00 36.1 0.00001377 -5648.4518480215 2.54E-04
41 Broy./Diag. 0.40E+00 36.1 0.00001342 -5648.4519670920 -1.19E-04
42 Broy./Diag. 0.40E+00 36.0 0.00000943 -5648.4521034270 -1.36E-04
43 Broy./Diag. 0.40E+00 36.0 0.00001131 -5648.4519462611 1.57E-04
44 Broy./Diag. 0.40E+00 36.0 0.00000555 -5648.4518831861 6.31E-05
45 Broy./Diag. 0.40E+00 36.0 0.00000341 -5648.4518684101 1.48E-05
46 Broy./Diag. 0.40E+00 36.0 0.00000452 -5648.4519426556 -7.42E-05
47 Broy./Diag. 0.40E+00 36.0 0.00000507 -5648.4519340754 8.58E-06
48 Broy./Diag. 0.40E+00 36.0 0.00000360 -5648.4518718993 6.22E-05
49 Broy./Diag. 0.40E+00 36.0 0.00000312 -5648.4519203416 -4.84E-05
50 Broy./Diag. 0.40E+00 36.0 0.00000337 -5648.4519629668 -4.26E-05
51 Broy./Diag. 0.40E+00 36.1 0.00000306 -5648.4519274739 3.55E-05
52 Broy./Diag. 0.40E+00 36.0 0.00000236 -5648.4518954904 3.20E-05
53 Broy./Diag. 0.40E+00 36.1 0.00000291 -5648.4519214388 -2.59E-05
54 Broy./Diag. 0.40E+00 36.0 0.00000186 -5648.4519200296 1.41E-06
55 Broy./Diag. 0.40E+00 36.1 0.00000098 -5648.4519173603 2.67E-06
56 Broy./Diag. 0.40E+00 36.1 0.00000128 -5648.4518955875 2.18E-05
57 Broy./Diag. 0.40E+00 36.1 0.00000138 -5648.4518948404 7.47E-07
58 Broy./Diag. 0.40E+00 36.1 0.00000119 -5648.4519093519 -1.45E-05
59 Broy./Diag. 0.40E+00 36.0 0.00000086 -5648.4518980654 1.13E-05
60 Broy./Diag. 0.40E+00 36.0 0.00000102 -5648.4518880672 1.00E-05
61 Broy./Diag. 0.40E+00 36.0 0.00000091 -5648.4518969595 -8.89E-06
62 Broy./Diag. 0.40E+00 36.0 0.00000081 -5648.4519030391 -6.08E-06
63 Broy./Diag. 0.40E+00 36.1 0.00000084 -5648.4518944091 8.63E-06
64 Broy./Diag. 0.40E+00 36.0 0.00000067 -5648.4518942816 1.27E-07
65 Broy./Diag. 0.40E+00 36.0 0.00000033 -5648.4518921296 2.15E-06
66 Broy./Diag. 0.40E+00 36.0 0.00000039 -5648.4518957597 -3.63E-06
67 Broy./Diag. 0.40E+00 147.3 0.00000043 -5648.4518950607 6.99E-07
68 Broy./Diag. 0.40E+00 48.5 0.00000035 -5648.4518903692 4.69E-06
69 Broy./Diag. 0.40E+00 44.1 0.00000024 -5648.4518925339 -2.16E-06
70 Broy./Diag. 0.40E+00 36.1 0.00000030 -5648.4518946372 -2.10E-06
71 Broy./Diag. 0.40E+00 37.9 0.00000025 -5648.4518922565 2.38E-06
72 Broy./Diag. 0.40E+00 43.7 0.00000024 -5648.4518908874 1.37E-06
73 Broy./Diag. 0.40E+00 37.5 0.00000024 -5648.4518929229 -2.04E-06
74 Broy./Diag. 0.40E+00 36.0 0.00000021 -5648.4518925621 3.61E-07
75 Broy./Diag. 0.40E+00 37.0 0.00000012 -5648.4518930167 -4.55E-07
76 Broy./Diag. 0.40E+00 36.1 0.00000011 -5648.4518919382 1.08E-06
77 Broy./Diag. 0.40E+00 36.1 0.00000015 -5648.4518917490 1.89E-07
78 Broy./Diag. 0.40E+00 36.5 0.00000011 -5648.4518929631 -1.21E-06
79 Broy./Diag. 0.40E+00 36.1 0.00000009 -5648.4518921558 8.07E-07
*** SCF run converged in 79 steps ***
Electronic density on regular grids: -1999.9999999977 0.0000000023
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003060
Total charge density g-space grids: -0.0000003060
Overlap energy of the core charge distribution: 0.01212844093675
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3241.10633843773303
Hartree energy: 2122.15755176599350
Exchange-correlation energy: -950.84245106401795
Dispersion energy: -4.24375435443723
Electronic entropic energy: -0.00704546674505
Fermi energy: -0.09722930908199
Total energy: -5648.45189215576920
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.478489 5.478489 0.043021 -0.000000
2 Au 1 5.471431 5.471431 0.057137 -0.000000
3 Au 1 5.467385 5.467385 0.065230 -0.000000
4 Au 1 5.476448 5.476448 0.047104 -0.000000
5 Au 1 5.512346 5.512346 -0.024691 0.000000
6 Au 1 5.516835 5.516835 -0.033670 0.000000
7 Au 1 5.516001 5.516001 -0.032001 -0.000000
8 Au 1 5.513532 5.513532 -0.027064 -0.000000
9 Au 1 5.522887 5.522887 -0.045774 0.000000
10 Au 1 5.506224 5.506224 -0.012448 -0.000000
11 Au 1 5.527630 5.527630 -0.055259 0.000000
12 Au 1 5.524507 5.524507 -0.049014 0.000000
13 Au 1 5.478481 5.478481 0.043038 0.000000
14 Au 1 5.454469 5.454469 0.091063 0.000000
15 Au 1 5.452338 5.452338 0.095325 -0.000000
16 Au 1 5.449176 5.449176 0.101647 0.000000
17 Au 1 5.460565 5.460565 0.078871 -0.000000
18 Au 1 5.433386 5.433386 0.133229 0.000000
19 Au 1 5.469490 5.469490 0.061019 0.000000
20 Au 1 5.467951 5.467951 0.064097 -0.000000
21 Au 1 5.514963 5.514963 -0.029926 0.000000
22 Au 1 5.516673 5.516673 -0.033346 -0.000000
23 Au 1 5.510389 5.510389 -0.020778 0.000000
24 Au 1 5.528856 5.528856 -0.057711 -0.000000
25 Au 1 5.483131 5.483131 0.033739 -0.000000
26 Au 1 5.527373 5.527373 -0.054745 -0.000000
27 Au 1 5.502426 5.502426 -0.004852 0.000000
28 Au 1 5.519226 5.519226 -0.038453 0.000000
29 Au 1 5.498161 5.498161 0.003678 0.000000
30 Au 1 5.533685 5.533685 -0.067369 0.000000
31 Au 1 5.493971 5.493971 0.012058 0.000000
32 Au 1 5.507335 5.507335 -0.014670 0.000000
33 Au 1 5.492398 5.492398 0.015205 0.000000
34 Au 1 5.547703 5.547703 -0.095407 0.000000
35 Au 1 5.528512 5.528512 -0.057023 0.000000
36 Au 1 5.506235 5.506235 -0.012470 -0.000000
37 Au 1 5.470620 5.470620 0.058760 -0.000000
38 Au 1 5.460080 5.460080 0.079839 -0.000000
39 Au 1 5.449318 5.449318 0.101364 0.000000
40 Au 1 5.458642 5.458642 0.082717 -0.000000
41 Au 1 5.463213 5.463213 0.073574 -0.000000
42 Au 1 5.444863 5.444863 0.110274 -0.000000
43 Au 1 5.464354 5.464354 0.071292 -0.000000
44 Au 1 5.470791 5.470791 0.058418 0.000000
45 Au 1 5.518430 5.518430 -0.036860 0.000000
46 Au 1 5.513283 5.513283 -0.026565 -0.000000
47 Au 1 5.501948 5.501948 -0.003896 -0.000000
48 Au 1 5.537338 5.537338 -0.074676 -0.000000
49 Au 1 5.492508 5.492508 0.014983 -0.000000
50 Au 1 5.517097 5.517097 -0.034194 0.000000
51 Au 1 5.511803 5.511803 -0.023606 -0.000000
52 Au 1 5.556881 5.556881 -0.113762 0.000000
53 Au 1 5.503175 5.503175 -0.006349 0.000000
54 Au 1 5.533385 5.533385 -0.066771 -0.000000
55 Au 1 5.491066 5.491066 0.017869 -0.000000
56 Au 1 5.517291 5.517291 -0.034582 0.000000
57 Au 1 5.499368 5.499368 0.001265 -0.000000
58 Au 1 5.535725 5.535725 -0.071451 0.000000
59 Au 1 5.521597 5.521597 -0.043194 -0.000000
60 Au 1 5.512959 5.512959 -0.025918 -0.000000
61 Au 1 5.472882 5.472882 0.054237 0.000000
62 Au 1 5.464406 5.464406 0.071189 -0.000000
63 Au 1 5.438701 5.438701 0.122599 0.000000
64 Au 1 5.457939 5.457939 0.084123 -0.000000
65 Au 1 5.461726 5.461726 0.076549 0.000000
66 Au 1 5.449479 5.449479 0.101043 0.000000
67 Au 1 5.463697 5.463697 0.072606 -0.000000
68 Au 1 5.474890 5.474890 0.050221 -0.000000
69 Au 1 5.520265 5.520265 -0.040531 -0.000000
70 Au 1 5.508594 5.508594 -0.017187 0.000000
71 Au 1 5.490880 5.490880 0.018240 -0.000000
72 Au 1 5.535814 5.535814 -0.071629 -0.000000
73 Au 1 5.467545 5.467545 0.064910 0.000000
74 Au 1 5.514327 5.514327 -0.028654 0.000000
75 Au 1 5.484787 5.484787 0.030426 0.000000
76 Au 1 5.529125 5.529125 -0.058251 -0.000000
77 Au 1 5.478608 5.478608 0.042783 -0.000000
78 Au 1 5.525599 5.525599 -0.051199 -0.000000
79 Au 1 5.470991 5.470991 0.058018 -0.000000
80 Au 1 5.522231 5.522231 -0.044463 0.000000
81 Au 1 5.487652 5.487652 0.024695 -0.000000
82 Au 1 5.536547 5.536547 -0.073093 0.000000
83 Au 1 5.513999 5.513999 -0.027998 -0.000000
84 Au 1 5.516455 5.516455 -0.032910 0.000000
85 Au 1 5.492367 5.492367 0.015266 -0.000000
86 Au 1 5.494533 5.494533 0.010933 -0.000000
87 Au 1 5.498374 5.498374 0.003251 -0.000000
88 Au 1 5.507081 5.507081 -0.014162 0.000000
89 Au 1 5.527590 5.527590 -0.055179 -0.000000
90 Au 1 5.521470 5.521470 -0.042940 0.000000
91 Au 1 5.514298 5.514298 -0.028596 -0.000000
92 Au 1 5.515054 5.515054 -0.030108 0.000000
93 Au 1 5.518679 5.518679 -0.037357 0.000000
94 Au 1 5.507682 5.507682 -0.015364 -0.000000
95 Au 1 5.527586 5.527586 -0.055172 0.000000
96 Au 1 5.503092 5.503092 -0.006185 -0.000000
97 Au 1 5.522047 5.522047 -0.044093 0.000000
98 Au 1 5.502157 5.502157 -0.004314 0.000000
99 Au 1 5.499868 5.499868 0.000264 0.000000
100 Au 1 5.521080 5.521080 -0.042160 -0.000000
101 Au 1 5.521663 5.521663 -0.043326 -0.000000
102 Au 1 5.482159 5.482159 0.035683 -0.000000
103 Au 1 5.486671 5.486671 0.026657 -0.000000
104 Au 1 5.463594 5.463594 0.072811 0.000000
105 Au 1 5.489527 5.489527 0.020947 0.000000
106 Au 1 5.455969 5.455969 0.088061 0.000000
107 Au 1 5.514164 5.514164 -0.028328 -0.000000
108 Au 1 5.495942 5.495942 0.008116 0.000000
109 Au 1 5.501817 5.501817 -0.003634 -0.000000
110 Au 1 5.490643 5.490643 0.018713 -0.000000
111 Au 1 5.467186 5.467186 0.065628 0.000000
112 Au 1 5.474739 5.474739 0.050522 -0.000000
113 Au 1 5.473761 5.473761 0.052477 -0.000000
114 Au 1 5.464049 5.464049 0.071902 0.000000
115 Au 1 5.488876 5.488876 0.022248 0.000000
116 Au 1 5.505278 5.505278 -0.010555 -0.000000
117 Au 1 5.501741 5.501741 -0.003483 0.000000
118 Au 1 5.518510 5.518510 -0.037021 -0.000000
119 Au 1 5.454424 5.454424 0.091152 0.000000
120 Au 1 5.494053 5.494053 0.011895 -0.000000
121 Au 1 5.464617 5.464617 0.070765 -0.000000
122 Au 1 5.488653 5.488653 0.022694 0.000000
123 Au 1 5.482815 5.482815 0.034369 0.000000
124 Au 1 5.524939 5.524939 -0.049877 0.000000
125 Au 1 5.515118 5.515118 -0.030236 0.000000
126 Au 1 5.491196 5.491196 0.017607 -0.000000
127 Au 1 5.490523 5.490523 0.018953 0.000000
128 Au 1 5.514489 5.514489 -0.028978 0.000000
129 Au 1 5.504389 5.504389 -0.008779 0.000000
130 Au 1 5.497365 5.497365 0.005269 0.000000
131 Au 1 5.500279 5.500279 -0.000558 0.000000
132 Au 1 5.506471 5.506471 -0.012942 0.000000
133 Au 1 5.503780 5.503780 -0.007561 0.000000
134 Au 1 5.531059 5.531059 -0.062119 0.000000
135 Au 1 5.531682 5.531682 -0.063364 0.000000
136 Au 1 5.522109 5.522109 -0.044218 -0.000000
137 Au 1 5.532690 5.532690 -0.065379 -0.000000
138 Au 1 5.518608 5.518608 -0.037217 -0.000000
139 Au 1 5.545428 5.545428 -0.090855 -0.000000
140 Au 1 5.498604 5.498604 0.002791 0.000000
141 Au 1 5.497554 5.497554 0.004891 -0.000000
142 Au 1 5.532997 5.532997 -0.065993 0.000000
143 Au 1 5.522725 5.522725 -0.045451 -0.000000
144 Au 1 5.530371 5.530371 -0.060742 0.000000
145 Au 1 5.531198 5.531198 -0.062397 0.000000
146 Au 1 5.520565 5.520565 -0.041131 -0.000000
147 Au 1 5.532758 5.532758 -0.065517 0.000000
148 Au 1 5.498826 5.498826 0.002348 -0.000000
149 Au 1 5.500514 5.500514 -0.001027 -0.000000
150 Au 1 5.549013 5.549013 -0.098027 -0.000000
151 Au 1 5.520336 5.520336 -0.040672 0.000000
152 Au 1 5.534726 5.534726 -0.069453 0.000000
153 Au 1 5.524627 5.524627 -0.049253 -0.000000
154 Au 1 5.533456 5.533456 -0.066912 -0.000000
155 Au 1 5.533070 5.533070 -0.066140 0.000000
156 Au 1 5.506954 5.506954 -0.013908 -0.000000
157 Au 1 5.504629 5.504629 -0.009258 0.000000
158 Au 1 5.498070 5.498070 0.003859 -0.000000
159 Au 1 5.495113 5.495113 0.009774 -0.000000
160 Au 1 5.502654 5.502654 -0.005309 0.000000
161 C 2 1.997051 1.997051 0.005898 -0.000000
162 C 2 1.996686 1.996686 0.006628 -0.000000
163 C 2 1.999060 1.999060 0.001879 0.000000
164 C 2 1.999504 1.999504 0.000993 -0.000000
165 C 2 1.998994 1.998994 0.002011 0.000000
166 C 2 1.999450 1.999450 0.001099 0.000000
167 C 2 1.994541 1.994541 0.010919 0.000000
168 C 2 1.994852 1.994852 0.010296 0.000000
169 C 2 1.999476 1.999476 0.001048 -0.000000
170 C 2 2.001627 2.001627 -0.003255 0.000000
171 C 2 1.996206 1.996206 0.007588 -0.000000
172 C 2 1.998818 1.998818 0.002363 0.000000
173 C 2 2.001139 2.001139 -0.002278 -0.000000
174 C 2 2.001786 2.001786 -0.003572 0.000000
175 C 2 2.002001 2.002001 -0.004002 -0.000000
176 C 2 2.000479 2.000479 -0.000959 0.000000
177 C 2 1.997554 1.997554 0.004892 -0.000000
178 C 2 1.995693 1.995693 0.008613 0.000000
179 C 2 1.995575 1.995575 0.008850 0.000000
180 C 2 1.994778 1.994778 0.010443 -0.000000
181 C 2 1.990812 1.990812 0.018376 0.000000
182 C 2 1.996276 1.996276 0.007449 -0.000000
183 C 2 1.997967 1.997967 0.004065 -0.000000
184 C 2 1.993904 1.993904 0.012193 0.000000
185 C 2 1.999045 1.999045 0.001911 0.000000
186 C 2 2.000601 2.000601 -0.001202 0.000000
187 C 2 2.003591 2.003591 -0.007181 0.000000
188 C 2 2.003561 2.003561 -0.007122 -0.000000
189 C 2 2.000887 2.000887 -0.001774 0.000000
190 C 2 1.999865 1.999865 0.000269 0.000000
191 C 2 2.005866 2.005866 -0.011732 0.000000
192 C 2 1.989263 1.989263 0.021473 -0.000000
193 C 2 1.996158 1.996158 0.007683 -0.000000
194 C 2 1.999221 1.999221 0.001558 -0.000000
195 C 2 2.001228 2.001228 -0.002457 -0.000000
196 C 2 2.003213 2.003213 -0.006425 -0.000000
197 C 2 2.001085 2.001085 -0.002171 -0.000000
198 C 2 2.002280 2.002280 -0.004560 0.000000
199 C 2 1.993757 1.993757 0.012485 0.000000
200 C 2 1.997030 1.997030 0.005940 0.000000
201 C 2 1.997149 1.997149 0.005701 0.000000
202 C 2 1.994795 1.994795 0.010410 0.000000
203 C 2 1.992340 1.992340 0.015320 -0.000000
204 C 2 1.993404 1.993404 0.013193 0.000000
205 C 2 1.995407 1.995407 0.009186 -0.000000
206 C 2 2.002172 2.002172 -0.004344 -0.000000
207 C 2 2.002881 2.002881 -0.005763 0.000000
208 C 2 2.002096 2.002096 -0.004193 0.000000
209 C 2 1.998899 1.998899 0.002202 -0.000000
210 C 2 2.000761 2.000761 -0.001522 0.000000
211 C 2 1.989611 1.989611 0.020778 -0.000000
212 C 2 2.023661 2.023661 -0.047322 -0.000000
213 C 2 1.994236 1.994236 0.011528 -0.000000
214 C 2 1.999900 1.999900 0.000199 -0.000000
215 C 2 1.997091 1.997091 0.005818 -0.000000
216 C 2 2.016281 2.016281 -0.032563 0.000000
217 C 2 1.999669 1.999669 0.000662 0.000000
218 C 2 1.998383 1.998383 0.003235 0.000000
219 C 2 2.012108 2.012108 -0.024216 0.000000
220 C 2 1.952093 1.952093 0.095814 0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.497 5.497 0.000 0.007
2 Au 1 11.000 5.499 5.499 0.000 0.002
3 Au 1 11.000 5.501 5.501 0.000 -0.001
4 Au 1 11.000 5.512 5.512 0.000 -0.024
5 Au 1 11.000 5.514 5.514 0.000 -0.027
6 Au 1 11.000 5.509 5.509 0.000 -0.017
7 Au 1 11.000 5.510 5.510 -0.000 -0.019
8 Au 1 11.000 5.514 5.514 -0.000 -0.027
9 Au 1 11.000 5.511 5.511 -0.000 -0.023
10 Au 1 11.000 5.509 5.509 -0.000 -0.018
11 Au 1 11.000 5.501 5.501 0.000 -0.002
12 Au 1 11.000 5.535 5.535 0.000 -0.070
13 Au 1 11.000 5.496 5.496 0.000 0.008
14 Au 1 11.000 5.477 5.477 -0.000 0.045
15 Au 1 11.000 5.477 5.477 0.000 0.046
16 Au 1 11.000 5.487 5.487 0.000 0.026
17 Au 1 11.000 5.479 5.479 0.000 0.042
18 Au 1 11.000 5.484 5.484 0.000 0.032
19 Au 1 11.000 5.468 5.468 0.000 0.063
20 Au 1 11.000 5.501 5.501 0.000 -0.002
21 Au 1 11.000 5.508 5.508 0.000 -0.016
22 Au 1 11.000 5.508 5.508 0.000 -0.017
23 Au 1 11.000 5.491 5.491 0.000 0.017
24 Au 1 11.000 5.508 5.508 -0.000 -0.016
25 Au 1 11.000 5.498 5.498 0.000 0.004
26 Au 1 11.000 5.508 5.508 0.000 -0.017
27 Au 1 11.000 5.498 5.498 -0.000 0.005
28 Au 1 11.000 5.541 5.541 0.000 -0.081
29 Au 1 11.000 5.502 5.502 0.000 -0.005
30 Au 1 11.000 5.513 5.513 0.000 -0.027
31 Au 1 11.000 5.496 5.496 -0.000 0.008
32 Au 1 11.000 5.521 5.521 0.000 -0.042
33 Au 1 11.000 5.496 5.496 0.000 0.008
34 Au 1 11.000 5.500 5.500 0.000 0.000
35 Au 1 11.000 5.501 5.501 0.000 -0.001
36 Au 1 11.000 5.509 5.509 0.000 -0.018
37 Au 1 11.000 5.500 5.500 0.000 0.000
38 Au 1 11.000 5.479 5.479 0.000 0.042
39 Au 1 11.000 5.487 5.487 0.000 0.025
40 Au 1 11.000 5.487 5.487 0.000 0.025
41 Au 1 11.000 5.488 5.488 0.000 0.024
42 Au 1 11.000 5.486 5.486 0.000 0.028
43 Au 1 11.000 5.479 5.479 0.000 0.042
44 Au 1 11.000 5.499 5.499 0.000 0.002
45 Au 1 11.000 5.509 5.509 0.000 -0.018
46 Au 1 11.000 5.514 5.514 0.000 -0.028
47 Au 1 11.000 5.498 5.498 0.000 0.004
48 Au 1 11.000 5.518 5.518 0.000 -0.037
49 Au 1 11.000 5.502 5.502 0.000 -0.003
50 Au 1 11.000 5.549 5.549 0.000 -0.099
51 Au 1 11.000 5.506 5.506 -0.000 -0.011
52 Au 1 11.000 5.606 5.606 0.000 -0.212
53 Au 1 11.000 5.505 5.505 0.000 -0.009
54 Au 1 11.000 5.584 5.584 0.000 -0.168
55 Au 1 11.000 5.503 5.503 0.000 -0.007
56 Au 1 11.000 5.550 5.550 0.000 -0.101
57 Au 1 11.000 5.497 5.497 0.000 0.006
58 Au 1 11.000 5.513 5.513 0.000 -0.026
59 Au 1 11.000 5.510 5.510 0.000 -0.019
60 Au 1 11.000 5.515 5.515 0.000 -0.029
61 Au 1 11.000 5.499 5.499 0.000 0.002
62 Au 1 11.000 5.472 5.472 0.000 0.056
63 Au 1 11.000 5.483 5.483 0.000 0.034
64 Au 1 11.000 5.482 5.482 0.000 0.036
65 Au 1 11.000 5.487 5.487 0.000 0.027
66 Au 1 11.000 5.480 5.480 0.000 0.040
67 Au 1 11.000 5.477 5.477 0.000 0.047
68 Au 1 11.000 5.497 5.497 0.000 0.005
69 Au 1 11.000 5.502 5.502 0.000 -0.004
70 Au 1 11.000 5.509 5.509 0.000 -0.017
71 Au 1 11.000 5.496 5.496 0.000 0.008
72 Au 1 11.000 5.506 5.506 0.000 -0.011
73 Au 1 11.000 5.495 5.495 0.000 0.011
74 Au 1 11.000 5.531 5.531 0.000 -0.063
75 Au 1 11.000 5.503 5.503 0.000 -0.006
76 Au 1 11.000 5.523 5.523 -0.000 -0.046
77 Au 1 11.000 5.496 5.496 0.000 0.008
78 Au 1 11.000 5.555 5.555 0.000 -0.111
79 Au 1 11.000 5.498 5.498 0.000 0.003
80 Au 1 11.000 5.516 5.516 0.000 -0.032
81 Au 1 11.000 5.489 5.489 0.000 0.022
82 Au 1 11.000 5.508 5.508 0.000 -0.015
83 Au 1 11.000 5.507 5.507 0.000 -0.015
84 Au 1 11.000 5.516 5.516 0.000 -0.031
85 Au 1 11.000 5.507 5.507 0.000 -0.014
86 Au 1 11.000 5.496 5.496 0.000 0.008
87 Au 1 11.000 5.495 5.495 0.000 0.011
88 Au 1 11.000 5.489 5.489 0.000 0.022
89 Au 1 11.000 5.526 5.526 0.000 -0.051
90 Au 1 11.000 5.506 5.506 0.000 -0.012
91 Au 1 11.000 5.504 5.504 0.000 -0.007
92 Au 1 11.000 5.513 5.513 0.000 -0.026
93 Au 1 11.000 5.505 5.505 0.000 -0.011
94 Au 1 11.000 5.513 5.513 0.000 -0.026
95 Au 1 11.000 5.501 5.501 0.000 -0.002
96 Au 1 11.000 5.514 5.514 0.000 -0.027
97 Au 1 11.000 5.512 5.512 0.000 -0.024
98 Au 1 11.000 5.512 5.512 -0.000 -0.025
99 Au 1 11.000 5.510 5.510 0.000 -0.020
100 Au 1 11.000 5.514 5.514 0.000 -0.028
101 Au 1 11.000 5.511 5.511 0.000 -0.023
102 Au 1 11.000 5.491 5.491 0.000 0.017
103 Au 1 11.000 5.492 5.492 0.000 0.017
104 Au 1 11.000 5.497 5.497 0.000 0.006
105 Au 1 11.000 5.491 5.491 0.000 0.017
106 Au 1 11.000 5.494 5.494 -0.000 0.013
107 Au 1 11.000 5.485 5.485 0.000 0.030
108 Au 1 11.000 5.511 5.511 0.000 -0.022
109 Au 1 11.000 5.514 5.514 0.000 -0.027
110 Au 1 11.000 5.493 5.493 0.000 0.014
111 Au 1 11.000 5.497 5.497 0.000 0.006
112 Au 1 11.000 5.500 5.500 0.000 0.000
113 Au 1 11.000 5.501 5.501 0.000 -0.001
114 Au 1 11.000 5.496 5.496 0.000 0.007
115 Au 1 11.000 5.493 5.493 0.000 0.014
116 Au 1 11.000 5.513 5.513 0.000 -0.027
117 Au 1 11.000 5.509 5.509 0.000 -0.017
118 Au 1 11.000 5.487 5.487 0.000 0.027
119 Au 1 11.000 5.494 5.494 0.000 0.013
120 Au 1 11.000 5.497 5.497 0.000 0.006
121 Au 1 11.000 5.496 5.496 -0.000 0.007
122 Au 1 11.000 5.494 5.494 0.000 0.012
123 Au 1 11.000 5.491 5.491 0.000 0.018
124 Au 1 11.000 5.513 5.513 0.000 -0.026
125 Au 1 11.000 5.516 5.516 0.000 -0.032
126 Au 1 11.000 5.511 5.511 -0.000 -0.021
127 Au 1 11.000 5.514 5.514 0.000 -0.027
128 Au 1 11.000 5.514 5.514 0.000 -0.028
129 Au 1 11.000 5.505 5.505 0.000 -0.010
130 Au 1 11.000 5.505 5.505 0.000 -0.011
131 Au 1 11.000 5.508 5.508 -0.000 -0.017
132 Au 1 11.000 5.522 5.522 0.000 -0.045
133 Au 1 11.000 5.504 5.504 0.000 -0.009
134 Au 1 11.000 5.486 5.486 0.000 0.028
135 Au 1 11.000 5.487 5.487 0.000 0.026
136 Au 1 11.000 5.498 5.498 0.000 0.003
137 Au 1 11.000 5.487 5.487 0.000 0.026
138 Au 1 11.000 5.494 5.494 0.000 0.012
139 Au 1 11.000 5.477 5.477 0.000 0.045
140 Au 1 11.000 5.508 5.508 0.000 -0.016
141 Au 1 11.000 5.506 5.506 -0.000 -0.013
142 Au 1 11.000 5.488 5.488 0.000 0.025
143 Au 1 11.000 5.500 5.500 0.000 0.000
144 Au 1 11.000 5.509 5.509 0.000 -0.019
145 Au 1 11.000 5.509 5.509 0.000 -0.018
146 Au 1 11.000 5.499 5.499 0.000 0.003
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.506 5.506 0.000 -0.013
149 Au 1 11.000 5.507 5.507 0.000 -0.013
150 Au 1 11.000 5.480 5.480 0.000 0.040
151 Au 1 11.000 5.495 5.495 0.000 0.009
152 Au 1 11.000 5.491 5.491 0.000 0.018
153 Au 1 11.000 5.499 5.499 0.000 0.001
154 Au 1 11.000 5.490 5.490 0.000 0.021
155 Au 1 11.000 5.486 5.486 0.000 0.028
156 Au 1 11.000 5.505 5.505 0.000 -0.011
157 Au 1 11.000 5.521 5.521 0.000 -0.042
158 Au 1 11.000 5.507 5.507 0.000 -0.014
159 Au 1 11.000 5.505 5.505 0.000 -0.009
160 Au 1 11.000 5.503 5.503 0.000 -0.006
161 C 2 4.000 1.997 1.997 0.000 0.005
162 C 2 4.000 1.997 1.997 -0.000 0.006
163 C 2 4.000 1.999 1.999 0.000 0.003
164 C 2 4.000 1.999 1.999 0.000 0.001
165 C 2 4.000 1.999 1.999 0.000 0.002
166 C 2 4.000 1.999 1.999 -0.000 0.001
167 C 2 4.000 1.989 1.989 0.000 0.021
168 C 2 4.000 1.992 1.992 0.000 0.017
169 C 2 4.000 2.000 2.000 -0.000 0.000
170 C 2 4.000 2.001 2.001 0.000 -0.001
171 C 2 4.000 1.995 1.995 0.000 0.010
172 C 2 4.000 1.999 1.999 0.000 0.001
173 C 2 4.000 2.000 2.000 0.000 -0.000
174 C 2 4.000 2.000 2.000 0.000 0.001
175 C 2 4.000 2.001 2.001 0.000 -0.001
176 C 2 4.000 2.000 2.000 -0.000 0.001
177 C 2 4.000 1.999 1.999 -0.000 0.002
178 C 2 4.000 1.993 1.993 0.000 0.014
179 C 2 4.000 1.964 1.964 -0.000 0.072
180 C 2 4.000 1.964 1.964 -0.000 0.071
181 C 2 4.000 1.950 1.950 0.000 0.100
182 C 2 4.000 1.981 1.981 0.000 0.038
183 C 2 4.000 1.957 1.957 -0.000 0.087
184 C 2 4.000 1.988 1.988 0.000 0.025
185 C 2 4.000 1.999 1.999 0.000 0.002
186 C 2 4.000 2.000 2.000 0.000 0.000
187 C 2 4.000 1.993 1.993 0.000 0.013
188 C 2 4.000 1.995 1.995 0.000 0.009
189 C 2 4.000 2.001 2.001 0.000 -0.002
190 C 2 4.000 2.000 2.000 0.000 0.001
191 C 2 4.000 1.927 1.927 0.000 0.147
192 C 2 4.000 1.949 1.949 0.000 0.101
193 C 2 4.000 1.995 1.995 0.000 0.009
194 C 2 4.000 1.999 1.999 0.000 0.002
195 C 2 4.000 2.000 2.000 0.000 -0.000
196 C 2 4.000 1.996 1.996 0.000 0.007
197 C 2 4.000 2.000 2.000 0.000 -0.001
198 C 2 4.000 1.997 1.997 0.000 0.006
199 C 2 4.000 1.991 1.991 0.000 0.018
200 C 2 4.000 1.999 1.999 0.000 0.002
201 C 2 4.000 1.975 1.975 0.000 0.050
202 C 2 4.000 1.993 1.993 -0.000 0.013
203 C 2 4.000 1.983 1.983 -0.000 0.034
204 C 2 4.000 1.977 1.977 0.000 0.046
205 C 2 4.000 1.993 1.993 -0.000 0.014
206 C 2 4.000 2.006 2.006 0.000 -0.011
207 C 2 4.000 1.999 1.999 0.000 0.002
208 C 2 4.000 1.998 1.998 0.000 0.004
209 C 2 4.000 1.999 1.999 -0.000 0.002
210 C 2 4.000 2.001 2.001 -0.000 -0.002
211 C 2 4.000 1.981 1.981 0.000 0.038
212 C 2 4.000 1.995 1.995 0.000 0.010
213 C 2 4.000 1.996 1.996 -0.000 0.008
214 C 2 4.000 2.000 2.000 0.000 -0.000
215 C 2 4.000 1.998 1.998 -0.000 0.004
216 C 2 4.000 2.008 2.008 0.000 -0.016
217 C 2 4.000 1.996 1.996 0.000 0.008
218 C 2 4.000 1.995 1.995 0.000 0.009
219 C 2 4.000 2.007 2.007 0.000 -0.014
220 C 2 4.000 1.992 1.992 0.000 0.017
Total Charge 0.018
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5648.451891152936696
-------- Informations at step = 0 ------------
Optimization Method = BFGS
Total Energy = -5648.4518911529
Used time = 3379.499
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 1
--------------------------
Step is scaled; Scaling factor = 0.25677
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1022
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1022
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.2 0.13287761 -5652.4422176013 -5.65E+03
2 Broy./Diag. 0.40E+00 34.5 0.06364840 -5654.2010956326 -1.76E+00
3 Broy./Diag. 0.40E+00 36.8 0.05051780 -5651.5540493130 2.65E+00
4 Broy./Diag. 0.40E+00 40.4 0.02462498 -5654.3313539849 -2.78E+00
5 Broy./Diag. 0.40E+00 40.8 0.03260756 -5653.3435636201 9.88E-01
6 Broy./Diag. 0.40E+00 35.7 0.01616178 -5653.1438032978 2.00E-01
7 Broy./Diag. 0.40E+00 36.0 0.00996731 -5653.3516735486 -2.08E-01
8 Broy./Diag. 0.40E+00 36.4 0.00539088 -5653.3511145549 5.59E-04
9 Broy./Diag. 0.40E+00 36.7 0.00169941 -5653.2762813637 7.48E-02
10 Broy./Diag. 0.40E+00 37.2 0.00066045 -5653.2898193620 -1.35E-02
11 Broy./Diag. 0.40E+00 37.2 0.00058060 -5653.2975697078 -7.75E-03
12 Broy./Diag. 0.40E+00 123.0 0.00046572 -5653.2966022177 9.67E-04
13 Broy./Diag. 0.40E+00 124.6 0.00018147 -5653.3044920217 -7.89E-03
14 Broy./Diag. 0.40E+00 47.3 0.00017637 -5653.3051165624 -6.25E-04
15 Broy./Diag. 0.40E+00 46.7 0.00016522 -5653.3129837096 -7.87E-03
16 Broy./Diag. 0.40E+00 43.3 0.00018869 -5653.3180977530 -5.11E-03
17 Broy./Diag. 0.40E+00 37.3 0.00013261 -5653.3180028309 9.49E-05
18 Broy./Diag. 0.40E+00 37.2 0.00009767 -5653.3197385972 -1.74E-03
19 Broy./Diag. 0.40E+00 37.3 0.00006398 -5653.3210910708 -1.35E-03
20 Broy./Diag. 0.40E+00 37.2 0.00003586 -5653.3217221151 -6.31E-04
21 Broy./Diag. 0.40E+00 37.1 0.00004406 -5653.3221498483 -4.28E-04
22 Broy./Diag. 0.40E+00 37.2 0.00005280 -5653.3229765739 -8.27E-04
23 Broy./Diag. 0.40E+00 37.1 0.00004081 -5653.3229047046 7.19E-05
24 Broy./Diag. 0.40E+00 37.1 0.00002019 -5653.3233031567 -3.98E-04
25 Broy./Diag. 0.40E+00 37.2 0.00001532 -5653.3231239260 1.79E-04
26 Broy./Diag. 0.40E+00 37.1 0.00002050 -5653.3231810387 -5.71E-05
27 Broy./Diag. 0.40E+00 37.1 0.00002115 -5653.3233494862 -1.68E-04
28 Broy./Diag. 0.40E+00 37.2 0.00001718 -5653.3233218393 2.76E-05
29 Broy./Diag. 0.40E+00 37.1 0.00001155 -5653.3233022085 1.96E-05
30 Broy./Diag. 0.40E+00 37.2 0.00000668 -5653.3233846433 -8.24E-05
31 Broy./Diag. 0.40E+00 37.3 0.00000431 -5653.3234433652 -5.87E-05
32 Broy./Diag. 0.40E+00 37.3 0.00000466 -5653.3234493357 -5.97E-06
33 Broy./Diag. 0.40E+00 37.3 0.00000458 -5653.3235120803 -6.27E-05
34 Broy./Diag. 0.40E+00 37.3 0.00000347 -5653.3235022936 9.79E-06
35 Broy./Diag. 0.40E+00 37.4 0.00000211 -5653.3235648916 -6.26E-05
36 Broy./Diag. 0.40E+00 37.3 0.00000297 -5653.3235668731 -1.98E-06
37 Broy./Diag. 0.40E+00 37.3 0.00000273 -5653.3235645431 2.33E-06
38 Broy./Diag. 0.40E+00 37.4 0.00000337 -5653.3235896548 -2.51E-05
39 Broy./Diag. 0.40E+00 37.2 0.00000202 -5653.3236025043 -1.28E-05
40 Broy./Diag. 0.40E+00 37.4 0.00000186 -5653.3235954878 7.02E-06
41 Broy./Diag. 0.40E+00 37.3 0.00000149 -5653.3235945825 9.05E-07
42 Broy./Diag. 0.40E+00 37.2 0.00000108 -5653.3236125447 -1.80E-05
43 Broy./Diag. 0.40E+00 37.3 0.00000096 -5653.3236099404 2.60E-06
44 Broy./Diag. 0.40E+00 37.2 0.00000079 -5653.3236214606 -1.15E-05
45 Broy./Diag. 0.40E+00 37.2 0.00000051 -5653.3236176136 3.85E-06
46 Broy./Diag. 0.40E+00 37.3 0.00000069 -5653.3236263700 -8.76E-06
47 Broy./Diag. 0.40E+00 37.2 0.00000072 -5653.3236323657 -6.00E-06
48 Broy./Diag. 0.40E+00 37.2 0.00000078 -5653.3236291938 3.17E-06
49 Broy./Diag. 0.40E+00 37.2 0.00000046 -5653.3236305641 -1.37E-06
50 Broy./Diag. 0.40E+00 37.2 0.00000044 -5653.3236356208 -5.06E-06
51 Broy./Diag. 0.40E+00 37.2 0.00000036 -5653.3236371849 -1.56E-06
52 Broy./Diag. 0.40E+00 37.2 0.00000029 -5653.3236357347 1.45E-06
53 Broy./Diag. 0.40E+00 37.3 0.00000021 -5653.3236379867 -2.25E-06
54 Broy./Diag. 0.40E+00 37.2 0.00000016 -5653.3236373856 6.01E-07
55 Broy./Diag. 0.40E+00 37.3 0.00000011 -5653.3236400645 -2.68E-06
56 Broy./Diag. 0.40E+00 37.3 0.00000014 -5653.3236391375 9.27E-07
57 Broy./Diag. 0.40E+00 37.2 0.00000018 -5653.3236390016 1.36E-07
58 Broy./Diag. 0.40E+00 37.2 0.00000020 -5653.3236407011 -1.70E-06
59 Broy./Diag. 0.40E+00 37.2 0.00000015 -5653.3236409410 -2.40E-07
60 Broy./Diag. 0.40E+00 37.1 0.00000013 -5653.3236399505 9.90E-07
61 Broy./Diag. 0.40E+00 37.1 0.00000010 -5653.3236401983 -2.48E-07
62 Broy./Diag. 0.40E+00 37.0 0.00000010 -5653.3236410547 -8.56E-07
*** SCF run converged in 62 steps ***
Electronic density on regular grids: -1999.9999999978 0.0000000022
Core density on regular grids: 1999.9999996918 -0.0000003082
Total charge density on r-space grids: -0.0000003060
Total charge density g-space grids: -0.0000003060
Overlap energy of the core charge distribution: 0.00640321336996
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3231.63753126381107
Hartree energy: 2124.96893775428271
Exchange-correlation energy: -949.11872463107932
Dispersion energy: -4.17565662580903
Electronic entropic energy: -0.00747211417487
Fermi energy: -0.09897557147966
Total energy: -5653.32364105465240
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.484000 5.484000 0.032000 -0.000000
2 Au 1 5.479455 5.479455 0.041090 -0.000000
3 Au 1 5.471907 5.471907 0.056186 0.000000
4 Au 1 5.480922 5.480922 0.038157 0.000000
5 Au 1 5.514909 5.514909 -0.029818 -0.000000
6 Au 1 5.519090 5.519090 -0.038181 -0.000000
7 Au 1 5.520148 5.520148 -0.040296 -0.000000
8 Au 1 5.516366 5.516366 -0.032731 0.000000
9 Au 1 5.525760 5.525760 -0.051519 0.000000
10 Au 1 5.508860 5.508860 -0.017721 -0.000000
11 Au 1 5.531832 5.531832 -0.063664 -0.000000
12 Au 1 5.521297 5.521297 -0.042593 -0.000000
13 Au 1 5.484227 5.484227 0.031547 0.000000
14 Au 1 5.463560 5.463560 0.072879 -0.000000
15 Au 1 5.462298 5.462298 0.075403 0.000000
16 Au 1 5.459615 5.459615 0.080769 -0.000000
17 Au 1 5.470077 5.470077 0.059847 0.000000
18 Au 1 5.444253 5.444253 0.111494 0.000000
19 Au 1 5.476605 5.476605 0.046791 -0.000000
20 Au 1 5.472571 5.472571 0.054857 0.000000
21 Au 1 5.519443 5.519443 -0.038885 0.000000
22 Au 1 5.518626 5.518626 -0.037251 0.000000
23 Au 1 5.502034 5.502034 -0.004068 0.000000
24 Au 1 5.528082 5.528082 -0.056163 -0.000000
25 Au 1 5.477748 5.477748 0.044505 0.000000
26 Au 1 5.523817 5.523817 -0.047634 -0.000000
27 Au 1 5.493730 5.493730 0.012540 -0.000000
28 Au 1 5.523476 5.523476 -0.046953 -0.000000
29 Au 1 5.492073 5.492073 0.015854 -0.000000
30 Au 1 5.531249 5.531249 -0.062497 0.000000
31 Au 1 5.485928 5.485928 0.028144 0.000000
32 Au 1 5.509270 5.509270 -0.018539 0.000000
33 Au 1 5.483541 5.483541 0.032918 0.000000
34 Au 1 5.539396 5.539396 -0.078792 -0.000000
35 Au 1 5.532923 5.532923 -0.065846 -0.000000
36 Au 1 5.508906 5.508906 -0.017812 0.000000
37 Au 1 5.478200 5.478200 0.043599 0.000000
38 Au 1 5.470168 5.470168 0.059665 0.000000
39 Au 1 5.458700 5.458700 0.082599 0.000000
40 Au 1 5.467254 5.467254 0.065492 -0.000000
41 Au 1 5.471519 5.471519 0.056961 -0.000000
42 Au 1 5.455236 5.455236 0.089527 -0.000000
43 Au 1 5.472249 5.472249 0.055501 -0.000000
44 Au 1 5.479100 5.479100 0.041800 -0.000000
45 Au 1 5.522064 5.522064 -0.044127 -0.000000
46 Au 1 5.515491 5.515491 -0.030982 -0.000000
47 Au 1 5.493253 5.493253 0.013493 0.000000
48 Au 1 5.534623 5.534623 -0.069246 0.000000
49 Au 1 5.486808 5.486808 0.026383 -0.000000
50 Au 1 5.518858 5.518858 -0.037715 0.000000
51 Au 1 5.506831 5.506831 -0.013662 0.000000
52 Au 1 5.557178 5.557178 -0.114356 -0.000000
53 Au 1 5.498483 5.498483 0.003034 -0.000000
54 Au 1 5.534341 5.534341 -0.068681 0.000000
55 Au 1 5.485490 5.485490 0.029020 -0.000000
56 Au 1 5.516896 5.516896 -0.033793 0.000000
57 Au 1 5.489714 5.489714 0.020571 -0.000000
58 Au 1 5.534654 5.534654 -0.069308 -0.000000
59 Au 1 5.524391 5.524391 -0.048782 0.000000
60 Au 1 5.514491 5.514491 -0.028981 -0.000000
61 Au 1 5.475562 5.475562 0.048875 0.000000
62 Au 1 5.468644 5.468644 0.062713 -0.000000
63 Au 1 5.448870 5.448870 0.102260 0.000000
64 Au 1 5.467083 5.467083 0.065833 -0.000000
65 Au 1 5.470606 5.470606 0.058787 -0.000000
66 Au 1 5.458254 5.458254 0.083492 -0.000000
67 Au 1 5.471603 5.471603 0.056794 0.000000
68 Au 1 5.481821 5.481821 0.036357 -0.000000
69 Au 1 5.528342 5.528342 -0.056684 -0.000000
70 Au 1 5.510529 5.510529 -0.021059 0.000000
71 Au 1 5.481585 5.481585 0.036831 0.000000
72 Au 1 5.523450 5.523450 -0.046900 0.000000
73 Au 1 5.463834 5.463834 0.072332 -0.000000
74 Au 1 5.515460 5.515460 -0.030920 -0.000000
75 Au 1 5.479364 5.479364 0.041272 -0.000000
76 Au 1 5.524094 5.524094 -0.048188 -0.000000
77 Au 1 5.475460 5.475460 0.049079 0.000000
78 Au 1 5.527557 5.527557 -0.055115 0.000000
79 Au 1 5.465681 5.465681 0.068638 0.000000
80 Au 1 5.515719 5.515719 -0.031437 0.000000
81 Au 1 5.486018 5.486018 0.027965 0.000000
82 Au 1 5.533281 5.533281 -0.066561 -0.000000
83 Au 1 5.518815 5.518815 -0.037630 0.000000
84 Au 1 5.515837 5.515837 -0.031675 -0.000000
85 Au 1 5.495132 5.495132 0.009736 0.000000
86 Au 1 5.496288 5.496288 0.007425 -0.000000
87 Au 1 5.504835 5.504835 -0.009670 0.000000
88 Au 1 5.512123 5.512123 -0.024247 0.000000
89 Au 1 5.526686 5.526686 -0.053373 0.000000
90 Au 1 5.529209 5.529209 -0.058419 -0.000000
91 Au 1 5.521429 5.521429 -0.042857 0.000000
92 Au 1 5.519920 5.519920 -0.039840 0.000000
93 Au 1 5.527403 5.527403 -0.054806 0.000000
94 Au 1 5.513891 5.513891 -0.027782 -0.000000
95 Au 1 5.534000 5.534000 -0.068001 0.000000
96 Au 1 5.507650 5.507650 -0.015300 0.000000
97 Au 1 5.509775 5.509775 -0.019550 -0.000000
98 Au 1 5.488290 5.488290 0.023420 -0.000000
99 Au 1 5.484624 5.484624 0.030752 -0.000000
100 Au 1 5.510259 5.510259 -0.020518 0.000000
101 Au 1 5.510254 5.510254 -0.020508 0.000000
102 Au 1 5.469368 5.469368 0.061265 -0.000000
103 Au 1 5.474595 5.474595 0.050811 -0.000000
104 Au 1 5.450576 5.450576 0.098847 0.000000
105 Au 1 5.483594 5.483594 0.032811 -0.000000
106 Au 1 5.438893 5.438893 0.122213 -0.000000
107 Au 1 5.511383 5.511383 -0.022767 0.000000
108 Au 1 5.479884 5.479884 0.040233 0.000000
109 Au 1 5.486675 5.486675 0.026651 -0.000000
110 Au 1 5.482452 5.482452 0.035096 -0.000000
111 Au 1 5.453424 5.453424 0.093151 -0.000000
112 Au 1 5.467822 5.467822 0.064356 -0.000000
113 Au 1 5.466145 5.466145 0.067709 0.000000
114 Au 1 5.450102 5.450102 0.099796 0.000000
115 Au 1 5.480376 5.480376 0.039248 0.000000
116 Au 1 5.490683 5.490683 0.018633 -0.000000
117 Au 1 5.488176 5.488176 0.023648 0.000000
118 Au 1 5.512869 5.512869 -0.025737 -0.000000
119 Au 1 5.441426 5.441426 0.117148 0.000000
120 Au 1 5.482183 5.482183 0.035634 -0.000000
121 Au 1 5.453575 5.453575 0.092850 0.000000
122 Au 1 5.473511 5.473511 0.052979 -0.000000
123 Au 1 5.473918 5.473918 0.052164 0.000000
124 Au 1 5.509436 5.509436 -0.018872 0.000000
125 Au 1 5.500299 5.500299 -0.000597 -0.000000
126 Au 1 5.475080 5.475080 0.049841 -0.000000
127 Au 1 5.473516 5.473516 0.052968 -0.000000
128 Au 1 5.498762 5.498762 0.002476 0.000000
129 Au 1 5.514084 5.514084 -0.028169 0.000000
130 Au 1 5.508471 5.508471 -0.016943 0.000000
131 Au 1 5.503325 5.503325 -0.006649 -0.000000
132 Au 1 5.509763 5.509763 -0.019525 0.000000
133 Au 1 5.513108 5.513108 -0.026216 0.000000
134 Au 1 5.536783 5.536783 -0.073566 0.000000
135 Au 1 5.534040 5.534040 -0.068080 -0.000000
136 Au 1 5.526669 5.526669 -0.053338 0.000000
137 Au 1 5.542598 5.542598 -0.085196 -0.000000
138 Au 1 5.514466 5.514466 -0.028931 0.000000
139 Au 1 5.557657 5.557657 -0.115315 0.000000
140 Au 1 5.502521 5.502521 -0.005042 0.000000
141 Au 1 5.508398 5.508398 -0.016797 -0.000000
142 Au 1 5.541284 5.541284 -0.082568 0.000000
143 Au 1 5.523674 5.523674 -0.047349 0.000000
144 Au 1 5.537896 5.537896 -0.075793 -0.000000
145 Au 1 5.542412 5.542412 -0.084823 -0.000000
146 Au 1 5.520133 5.520133 -0.040265 -0.000000
147 Au 1 5.543409 5.543409 -0.086818 0.000000
148 Au 1 5.507878 5.507878 -0.015756 -0.000000
149 Au 1 5.503675 5.503675 -0.007350 -0.000000
150 Au 1 5.556624 5.556624 -0.113249 0.000000
151 Au 1 5.518004 5.518004 -0.036009 0.000000
152 Au 1 5.539745 5.539745 -0.079491 -0.000000
153 Au 1 5.529875 5.529875 -0.059749 0.000000
154 Au 1 5.533091 5.533091 -0.066182 -0.000000
155 Au 1 5.538967 5.538967 -0.077934 0.000000
156 Au 1 5.514377 5.514377 -0.028754 -0.000000
157 Au 1 5.510227 5.510227 -0.020454 0.000000
158 Au 1 5.504160 5.504160 -0.008319 -0.000000
159 Au 1 5.509733 5.509733 -0.019466 0.000000
160 Au 1 5.515085 5.515085 -0.030170 0.000000
161 C 2 1.996964 1.996964 0.006072 0.000000
162 C 2 1.996795 1.996795 0.006410 -0.000000
163 C 2 1.998806 1.998806 0.002387 0.000000
164 C 2 1.999691 1.999691 0.000619 -0.000000
165 C 2 1.998964 1.998964 0.002073 -0.000000
166 C 2 1.999432 1.999432 0.001135 0.000000
167 C 2 1.994606 1.994606 0.010789 -0.000000
168 C 2 1.994911 1.994911 0.010179 -0.000000
169 C 2 1.999816 1.999816 0.000369 -0.000000
170 C 2 2.001474 2.001474 -0.002947 0.000000
171 C 2 1.996137 1.996137 0.007726 0.000000
172 C 2 1.998881 1.998881 0.002238 -0.000000
173 C 2 2.000944 2.000944 -0.001887 -0.000000
174 C 2 2.001974 2.001974 -0.003947 0.000000
175 C 2 2.002198 2.002198 -0.004396 0.000000
176 C 2 2.000173 2.000173 -0.000347 -0.000000
177 C 2 1.998006 1.998006 0.003987 0.000000
178 C 2 1.995346 1.995346 0.009309 -0.000000
179 C 2 1.995346 1.995346 0.009308 -0.000000
180 C 2 1.995164 1.995164 0.009672 -0.000000
181 C 2 1.991067 1.991067 0.017866 0.000000
182 C 2 1.996029 1.996029 0.007942 -0.000000
183 C 2 1.997319 1.997319 0.005361 0.000000
184 C 2 1.994459 1.994459 0.011082 -0.000000
185 C 2 1.999286 1.999286 0.001428 -0.000000
186 C 2 2.000405 2.000405 -0.000811 0.000000
187 C 2 2.003975 2.003975 -0.007949 0.000000
188 C 2 2.003360 2.003360 -0.006719 -0.000000
189 C 2 2.001052 2.001052 -0.002105 -0.000000
190 C 2 1.999299 1.999299 0.001403 -0.000000
191 C 2 2.005040 2.005040 -0.010080 -0.000000
192 C 2 1.989755 1.989755 0.020489 0.000000
193 C 2 1.996145 1.996145 0.007711 0.000000
194 C 2 1.998930 1.998930 0.002141 -0.000000
195 C 2 2.001507 2.001507 -0.003014 -0.000000
196 C 2 2.002918 2.002918 -0.005835 0.000000
197 C 2 2.000614 2.000614 -0.001227 0.000000
198 C 2 2.002295 2.002295 -0.004590 0.000000
199 C 2 1.993782 1.993782 0.012435 0.000000
200 C 2 1.997110 1.997110 0.005779 -0.000000
201 C 2 1.996759 1.996759 0.006482 -0.000000
202 C 2 1.994576 1.994576 0.010848 -0.000000
203 C 2 1.996613 1.996613 0.006775 -0.000000
204 C 2 1.991940 1.991940 0.016120 0.000000
205 C 2 1.999957 1.999957 0.000087 0.000000
206 C 2 2.000169 2.000169 -0.000338 -0.000000
207 C 2 2.002487 2.002487 -0.004974 -0.000000
208 C 2 2.001968 2.001968 -0.003937 0.000000
209 C 2 1.998949 1.998949 0.002101 -0.000000
210 C 2 2.000430 2.000430 -0.000861 -0.000000
211 C 2 1.994817 1.994817 0.010367 0.000000
212 C 2 2.016047 2.016047 -0.032093 -0.000000
213 C 2 2.000127 2.000127 -0.000253 0.000000
214 C 2 1.999175 1.999175 0.001650 -0.000000
215 C 2 1.996294 1.996294 0.007413 -0.000000
216 C 2 2.006903 2.006903 -0.013807 -0.000000
217 C 2 2.002721 2.002721 -0.005443 -0.000000
218 C 2 2.001399 2.001399 -0.002799 -0.000000
219 C 2 2.002970 2.002970 -0.005939 0.000000
220 C 2 1.961647 1.961647 0.076707 -0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.504 5.504 -0.000 -0.008
2 Au 1 11.000 5.508 5.508 0.000 -0.016
3 Au 1 11.000 5.508 5.508 0.000 -0.016
4 Au 1 11.000 5.518 5.518 0.000 -0.037
5 Au 1 11.000 5.510 5.510 -0.000 -0.019
6 Au 1 11.000 5.511 5.511 -0.000 -0.023
7 Au 1 11.000 5.505 5.505 -0.000 -0.010
8 Au 1 11.000 5.515 5.515 0.000 -0.030
9 Au 1 11.000 5.504 5.504 -0.000 -0.009
10 Au 1 11.000 5.512 5.512 -0.000 -0.024
11 Au 1 11.000 5.496 5.496 0.000 0.008
12 Au 1 11.000 5.531 5.531 0.000 -0.062
13 Au 1 11.000 5.504 5.504 -0.000 -0.008
14 Au 1 11.000 5.486 5.486 -0.000 0.029
15 Au 1 11.000 5.485 5.485 0.000 0.029
16 Au 1 11.000 5.496 5.496 -0.000 0.009
17 Au 1 11.000 5.490 5.490 -0.000 0.021
18 Au 1 11.000 5.491 5.491 0.000 0.018
19 Au 1 11.000 5.479 5.479 0.000 0.043
20 Au 1 11.000 5.507 5.507 -0.000 -0.014
21 Au 1 11.000 5.503 5.503 0.000 -0.007
22 Au 1 11.000 5.511 5.511 0.000 -0.023
23 Au 1 11.000 5.483 5.483 0.000 0.033
24 Au 1 11.000 5.510 5.510 0.000 -0.021
25 Au 1 11.000 5.489 5.489 0.000 0.021
26 Au 1 11.000 5.510 5.510 -0.000 -0.020
27 Au 1 11.000 5.488 5.488 0.000 0.024
28 Au 1 11.000 5.543 5.543 0.000 -0.087
29 Au 1 11.000 5.493 5.493 0.000 0.013
30 Au 1 11.000 5.515 5.515 0.000 -0.030
31 Au 1 11.000 5.488 5.488 0.000 0.025
32 Au 1 11.000 5.523 5.523 -0.000 -0.047
33 Au 1 11.000 5.487 5.487 0.000 0.025
34 Au 1 11.000 5.500 5.500 -0.000 -0.001
35 Au 1 11.000 5.495 5.495 -0.000 0.010
36 Au 1 11.000 5.511 5.511 -0.000 -0.022
37 Au 1 11.000 5.508 5.508 -0.000 -0.015
38 Au 1 11.000 5.489 5.489 -0.000 0.021
39 Au 1 11.000 5.496 5.496 0.000 0.008
40 Au 1 11.000 5.496 5.496 -0.000 0.009
41 Au 1 11.000 5.496 5.496 -0.000 0.008
42 Au 1 11.000 5.494 5.494 0.000 0.011
43 Au 1 11.000 5.489 5.489 -0.000 0.022
44 Au 1 11.000 5.508 5.508 -0.000 -0.015
45 Au 1 11.000 5.503 5.503 -0.000 -0.005
46 Au 1 11.000 5.514 5.514 0.000 -0.028
47 Au 1 11.000 5.489 5.489 0.000 0.022
48 Au 1 11.000 5.521 5.521 0.000 -0.042
49 Au 1 11.000 5.492 5.492 0.000 0.015
50 Au 1 11.000 5.551 5.551 0.000 -0.102
51 Au 1 11.000 5.497 5.497 0.000 0.006
52 Au 1 11.000 5.608 5.608 0.000 -0.216
53 Au 1 11.000 5.496 5.496 -0.000 0.008
54 Au 1 11.000 5.584 5.584 0.000 -0.169
55 Au 1 11.000 5.494 5.494 0.000 0.012
56 Au 1 11.000 5.553 5.553 0.000 -0.105
57 Au 1 11.000 5.488 5.488 0.000 0.025
58 Au 1 11.000 5.515 5.515 -0.000 -0.030
59 Au 1 11.000 5.503 5.503 -0.000 -0.006
60 Au 1 11.000 5.515 5.515 -0.000 -0.030
61 Au 1 11.000 5.507 5.507 -0.000 -0.013
62 Au 1 11.000 5.481 5.481 0.000 0.037
63 Au 1 11.000 5.491 5.491 -0.000 0.019
64 Au 1 11.000 5.492 5.492 -0.000 0.016
65 Au 1 11.000 5.496 5.496 -0.000 0.008
66 Au 1 11.000 5.488 5.488 -0.000 0.023
67 Au 1 11.000 5.485 5.485 0.000 0.030
68 Au 1 11.000 5.505 5.505 -0.000 -0.011
69 Au 1 11.000 5.496 5.496 0.000 0.007
70 Au 1 11.000 5.511 5.511 0.000 -0.023
71 Au 1 11.000 5.487 5.487 0.000 0.026
72 Au 1 11.000 5.506 5.506 0.000 -0.012
73 Au 1 11.000 5.487 5.487 0.000 0.027
74 Au 1 11.000 5.534 5.534 0.000 -0.068
75 Au 1 11.000 5.494 5.494 0.000 0.013
76 Au 1 11.000 5.525 5.525 0.000 -0.051
77 Au 1 11.000 5.488 5.488 0.000 0.025
78 Au 1 11.000 5.558 5.558 0.000 -0.116
79 Au 1 11.000 5.490 5.490 0.000 0.021
80 Au 1 11.000 5.518 5.518 -0.000 -0.035
81 Au 1 11.000 5.482 5.482 0.000 0.036
82 Au 1 11.000 5.509 5.509 -0.000 -0.018
83 Au 1 11.000 5.503 5.503 -0.000 -0.007
84 Au 1 11.000 5.517 5.517 -0.000 -0.034
85 Au 1 11.000 5.511 5.511 -0.000 -0.022
86 Au 1 11.000 5.500 5.500 -0.000 -0.001
87 Au 1 11.000 5.501 5.501 0.000 -0.002
88 Au 1 11.000 5.494 5.494 -0.000 0.011
89 Au 1 11.000 5.521 5.521 -0.000 -0.043
90 Au 1 11.000 5.501 5.501 -0.000 -0.002
91 Au 1 11.000 5.506 5.506 0.000 -0.012
92 Au 1 11.000 5.508 5.508 0.000 -0.015
93 Au 1 11.000 5.507 5.507 0.000 -0.015
94 Au 1 11.000 5.509 5.509 0.000 -0.019
95 Au 1 11.000 5.503 5.503 0.000 -0.007
96 Au 1 11.000 5.512 5.512 0.000 -0.023
97 Au 1 11.000 5.513 5.513 0.000 -0.025
98 Au 1 11.000 5.513 5.513 0.000 -0.026
99 Au 1 11.000 5.509 5.509 -0.000 -0.018
100 Au 1 11.000 5.518 5.518 0.000 -0.036
101 Au 1 11.000 5.513 5.513 -0.000 -0.026
102 Au 1 11.000 5.488 5.488 0.000 0.024
103 Au 1 11.000 5.488 5.488 -0.000 0.024
104 Au 1 11.000 5.496 5.496 -0.000 0.009
105 Au 1 11.000 5.493 5.493 -0.000 0.015
106 Au 1 11.000 5.490 5.490 0.000 0.020
107 Au 1 11.000 5.485 5.485 0.000 0.030
108 Au 1 11.000 5.510 5.510 0.000 -0.020
109 Au 1 11.000 5.513 5.513 0.000 -0.027
110 Au 1 11.000 5.492 5.492 -0.000 0.016
111 Au 1 11.000 5.495 5.495 -0.000 0.010
112 Au 1 11.000 5.500 5.500 -0.000 -0.000
113 Au 1 11.000 5.501 5.501 0.000 -0.003
114 Au 1 11.000 5.493 5.493 0.000 0.014
115 Au 1 11.000 5.493 5.493 0.000 0.013
116 Au 1 11.000 5.513 5.513 -0.000 -0.026
117 Au 1 11.000 5.508 5.508 -0.000 -0.016
118 Au 1 11.000 5.486 5.486 0.000 0.029
119 Au 1 11.000 5.490 5.490 0.000 0.020
120 Au 1 11.000 5.495 5.495 -0.000 0.009
121 Au 1 11.000 5.495 5.495 0.000 0.009
122 Au 1 11.000 5.489 5.489 -0.000 0.021
123 Au 1 11.000 5.488 5.488 -0.000 0.025
124 Au 1 11.000 5.513 5.513 0.000 -0.025
125 Au 1 11.000 5.521 5.521 -0.000 -0.041
126 Au 1 11.000 5.511 5.511 0.000 -0.022
127 Au 1 11.000 5.515 5.515 0.000 -0.031
128 Au 1 11.000 5.516 5.516 -0.000 -0.032
129 Au 1 11.000 5.502 5.502 0.000 -0.004
130 Au 1 11.000 5.505 5.505 -0.000 -0.009
131 Au 1 11.000 5.503 5.503 0.000 -0.006
132 Au 1 11.000 5.513 5.513 0.000 -0.026
133 Au 1 11.000 5.502 5.502 -0.000 -0.004
134 Au 1 11.000 5.486 5.486 0.000 0.028
135 Au 1 11.000 5.485 5.485 -0.000 0.029
136 Au 1 11.000 5.496 5.496 -0.000 0.007
137 Au 1 11.000 5.489 5.489 -0.000 0.022
138 Au 1 11.000 5.489 5.489 -0.000 0.022
139 Au 1 11.000 5.480 5.480 0.000 0.039
140 Au 1 11.000 5.504 5.504 0.000 -0.007
141 Au 1 11.000 5.505 5.505 -0.000 -0.010
142 Au 1 11.000 5.489 5.489 -0.000 0.022
143 Au 1 11.000 5.497 5.497 0.000 0.005
144 Au 1 11.000 5.510 5.510 0.000 -0.019
145 Au 1 11.000 5.509 5.509 0.000 -0.018
146 Au 1 11.000 5.496 5.496 -0.000 0.008
147 Au 1 11.000 5.488 5.488 -0.000 0.023
148 Au 1 11.000 5.505 5.505 -0.000 -0.010
149 Au 1 11.000 5.502 5.502 -0.000 -0.004
150 Au 1 11.000 5.482 5.482 0.000 0.035
151 Au 1 11.000 5.491 5.491 -0.000 0.017
152 Au 1 11.000 5.492 5.492 -0.000 0.016
153 Au 1 11.000 5.498 5.498 0.000 0.004
154 Au 1 11.000 5.489 5.489 -0.000 0.022
155 Au 1 11.000 5.486 5.486 -0.000 0.028
156 Au 1 11.000 5.501 5.501 0.000 -0.003
157 Au 1 11.000 5.512 5.512 0.000 -0.024
158 Au 1 11.000 5.503 5.503 -0.000 -0.005
159 Au 1 11.000 5.505 5.505 0.000 -0.009
160 Au 1 11.000 5.502 5.502 -0.000 -0.003
161 C 2 4.000 1.997 1.997 0.000 0.005
162 C 2 4.000 1.997 1.997 0.000 0.006
163 C 2 4.000 1.999 1.999 -0.000 0.003
164 C 2 4.000 1.999 1.999 0.000 0.001
165 C 2 4.000 1.999 1.999 -0.000 0.002
166 C 2 4.000 1.999 1.999 0.000 0.001
167 C 2 4.000 1.989 1.989 -0.000 0.021
168 C 2 4.000 1.992 1.992 0.000 0.016
169 C 2 4.000 2.000 2.000 0.000 0.001
170 C 2 4.000 2.001 2.001 0.000 -0.001
171 C 2 4.000 1.995 1.995 0.000 0.009
172 C 2 4.000 2.000 2.000 -0.000 0.001
173 C 2 4.000 2.000 2.000 -0.000 -0.001
174 C 2 4.000 2.000 2.000 0.000 0.001
175 C 2 4.000 2.001 2.001 -0.000 -0.001
176 C 2 4.000 2.000 2.000 -0.000 0.000
177 C 2 4.000 1.999 1.999 0.000 0.002
178 C 2 4.000 1.993 1.993 -0.000 0.014
179 C 2 4.000 1.964 1.964 -0.000 0.072
180 C 2 4.000 1.965 1.965 0.000 0.071
181 C 2 4.000 1.950 1.950 0.000 0.100
182 C 2 4.000 1.981 1.981 0.000 0.038
183 C 2 4.000 1.957 1.957 0.000 0.086
184 C 2 4.000 1.988 1.988 -0.000 0.024
185 C 2 4.000 1.999 1.999 -0.000 0.001
186 C 2 4.000 2.000 2.000 -0.000 0.000
187 C 2 4.000 1.994 1.994 0.000 0.013
188 C 2 4.000 1.995 1.995 0.000 0.009
189 C 2 4.000 2.001 2.001 -0.000 -0.002
190 C 2 4.000 2.000 2.000 -0.000 0.001
191 C 2 4.000 1.927 1.927 -0.000 0.147
192 C 2 4.000 1.950 1.950 -0.000 0.101
193 C 2 4.000 1.995 1.995 -0.000 0.010
194 C 2 4.000 1.999 1.999 -0.000 0.002
195 C 2 4.000 2.000 2.000 -0.000 -0.001
196 C 2 4.000 1.996 1.996 0.000 0.008
197 C 2 4.000 2.000 2.000 0.000 -0.001
198 C 2 4.000 1.997 1.997 0.000 0.006
199 C 2 4.000 1.990 1.990 0.000 0.020
200 C 2 4.000 1.998 1.998 -0.000 0.004
201 C 2 4.000 1.974 1.974 -0.000 0.052
202 C 2 4.000 1.994 1.994 -0.000 0.012
203 C 2 4.000 1.985 1.985 0.000 0.030
204 C 2 4.000 1.973 1.973 0.000 0.053
205 C 2 4.000 1.996 1.996 -0.000 0.008
206 C 2 4.000 2.002 2.002 -0.000 -0.005
207 C 2 4.000 1.998 1.998 0.000 0.004
208 C 2 4.000 1.998 1.998 -0.000 0.003
209 C 2 4.000 1.999 1.999 -0.000 0.002
210 C 2 4.000 2.001 2.001 -0.000 -0.001
211 C 2 4.000 1.982 1.982 -0.000 0.036
212 C 2 4.000 1.997 1.997 0.000 0.007
213 C 2 4.000 1.999 1.999 0.000 0.003
214 C 2 4.000 2.000 2.000 -0.000 0.001
215 C 2 4.000 1.997 1.997 -0.000 0.006
216 C 2 4.000 2.004 2.004 -0.000 -0.008
217 C 2 4.000 1.996 1.996 -0.000 0.008
218 C 2 4.000 1.995 1.995 0.000 0.010
219 C 2 4.000 2.003 2.003 0.000 -0.006
220 C 2 4.000 2.000 2.000 0.000 0.001
Total Charge 0.019
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5653.323642174796987
-------- Informations at step = 1 ------------
Optimization Method = BFGS
Total Energy = -5653.3236421748
Real energy change = -4.8717510219
Predicted change in energy = -6.9546511166
Scaling factor = 0.2567688318
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2541.761
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.1054604691
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.1696340188
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0379131087
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 2
--------------------------
Step is scaled; Scaling factor = 0.63169
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 0
B(1) = 2.000000
B(2) = -1.000000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.2 0.05573335 -5653.5362300665 -5.65E+03
2 Broy./Diag. 0.40E+00 34.5 0.08994789 -5640.8234019191 1.27E+01
3 Broy./Diag. 0.40E+00 35.0 0.08427579 -5653.4132622071 -1.26E+01
4 Broy./Diag. 0.40E+00 35.2 0.05906236 -5651.5317618327 1.88E+00
5 Broy./Diag. 0.40E+00 35.3 0.03853508 -5653.9689884173 -2.44E+00
6 Broy./Diag. 0.40E+00 35.6 0.01463510 -5654.2319495205 -2.63E-01
7 Broy./Diag. 0.40E+00 35.8 0.00613958 -5654.0596000475 1.72E-01
8 Broy./Diag. 0.40E+00 36.2 0.00531626 -5653.9825432092 7.71E-02
9 Broy./Diag. 0.40E+00 36.6 0.00239350 -5653.9757343256 6.81E-03
10 Broy./Diag. 0.40E+00 37.0 0.00067960 -5653.9562205334 1.95E-02
11 Broy./Diag. 0.40E+00 37.1 0.00057935 -5653.9651208048 -8.90E-03
12 Broy./Diag. 0.40E+00 37.0 0.00059727 -5653.9802580392 -1.51E-02
13 Broy./Diag. 0.40E+00 37.0 0.00071982 -5654.0046334223 -2.44E-02
14 Broy./Diag. 0.40E+00 37.0 0.00049695 -5654.0249725469 -2.03E-02
15 Broy./Diag. 0.40E+00 36.9 0.00073061 -5654.0199568902 5.02E-03
16 Broy./Diag. 0.40E+00 37.0 0.00055738 -5654.0324827849 -1.25E-02
17 Broy./Diag. 0.40E+00 36.9 0.00023961 -5654.0349718235 -2.49E-03
18 Broy./Diag. 0.40E+00 37.0 0.00021563 -5654.0347451182 2.27E-04
19 Broy./Diag. 0.40E+00 36.9 0.00024436 -5654.0354010936 -6.56E-04
20 Broy./Diag. 0.40E+00 36.9 0.00012180 -5654.0369983831 -1.60E-03
21 Broy./Diag. 0.40E+00 36.9 0.00007030 -5654.0377486765 -7.50E-04
22 Broy./Diag. 0.40E+00 36.9 0.00006846 -5654.0374089087 3.40E-04
23 Broy./Diag. 0.40E+00 36.9 0.00008284 -5654.0375492095 -1.40E-04
24 Broy./Diag. 0.40E+00 36.9 0.00006874 -5654.0378548695 -3.06E-04
25 Broy./Diag. 0.40E+00 36.9 0.00007281 -5654.0384178032 -5.63E-04
26 Broy./Diag. 0.40E+00 36.9 0.00008101 -5654.0375133599 9.04E-04
27 Broy./Diag. 0.40E+00 36.9 0.00003688 -5654.0377905409 -2.77E-04
28 Broy./Diag. 0.40E+00 37.0 0.00002868 -5654.0382718867 -4.81E-04
29 Broy./Diag. 0.40E+00 37.0 0.00004123 -5654.0383565278 -8.46E-05
30 Broy./Diag. 0.40E+00 37.0 0.00002341 -5654.0383200398 3.65E-05
31 Broy./Diag. 0.40E+00 37.0 0.00001320 -5654.0386332125 -3.13E-04
32 Broy./Diag. 0.40E+00 37.0 0.00001291 -5654.0388408581 -2.08E-04
33 Broy./Diag. 0.40E+00 36.9 0.00001292 -5654.0390018873 -1.61E-04
34 Broy./Diag. 0.40E+00 36.9 0.00001167 -5654.0390454883 -4.36E-05
35 Broy./Diag. 0.40E+00 36.9 0.00001072 -5654.0390645206 -1.90E-05
36 Broy./Diag. 0.40E+00 36.9 0.00001682 -5654.0392402911 -1.76E-04
37 Broy./Diag. 0.40E+00 36.9 0.00001195 -5654.0391879329 5.24E-05
38 Broy./Diag. 0.40E+00 36.8 0.00000559 -5654.0391741081 1.38E-05
39 Broy./Diag. 0.40E+00 36.9 0.00000809 -5654.0392526056 -7.85E-05
40 Broy./Diag. 0.40E+00 36.8 0.00000612 -5654.0392684406 -1.58E-05
41 Broy./Diag. 0.40E+00 36.9 0.00000288 -5654.0392318683 3.66E-05
42 Broy./Diag. 0.40E+00 36.8 0.00000311 -5654.0392577736 -2.59E-05
43 Broy./Diag. 0.40E+00 36.8 0.00000309 -5654.0392455261 1.22E-05
44 Broy./Diag. 0.40E+00 36.9 0.00000300 -5654.0392490892 -3.56E-06
45 Broy./Diag. 0.40E+00 36.8 0.00000234 -5654.0392538327 -4.74E-06
46 Broy./Diag. 0.40E+00 36.8 0.00000362 -5654.0392290763 2.48E-05
47 Broy./Diag. 0.40E+00 36.9 0.00000307 -5654.0392532437 -2.42E-05
48 Broy./Diag. 0.40E+00 36.9 0.00000141 -5654.0392503123 2.93E-06
49 Broy./Diag. 0.40E+00 36.9 0.00000171 -5654.0392418219 8.49E-06
50 Broy./Diag. 0.40E+00 36.9 0.00000173 -5654.0392511390 -9.32E-06
51 Broy./Diag. 0.40E+00 37.0 0.00000085 -5654.0392645222 -1.34E-05
52 Broy./Diag. 0.40E+00 36.9 0.00000079 -5654.0392592597 5.26E-06
53 Broy./Diag. 0.40E+00 36.9 0.00000072 -5654.0392694324 -1.02E-05
54 Broy./Diag. 0.40E+00 36.9 0.00000076 -5654.0392749438 -5.51E-06
55 Broy./Diag. 0.40E+00 36.9 0.00000061 -5654.0392758804 -9.37E-07
56 Broy./Diag. 0.40E+00 36.9 0.00000097 -5654.0392826599 -6.78E-06
57 Broy./Diag. 0.40E+00 36.9 0.00000097 -5654.0392784875 4.17E-06
58 Broy./Diag. 0.40E+00 36.8 0.00000048 -5654.0392826948 -4.21E-06
59 Broy./Diag. 0.40E+00 36.8 0.00000050 -5654.0392859943 -3.30E-06
60 Broy./Diag. 0.40E+00 36.8 0.00000053 -5654.0392825141 3.48E-06
61 Broy./Diag. 0.40E+00 36.8 0.00000027 -5654.0392804396 2.07E-06
62 Broy./Diag. 0.40E+00 36.9 0.00000024 -5654.0392845764 -4.14E-06
63 Broy./Diag. 0.40E+00 36.8 0.00000024 -5654.0392823455 2.23E-06
64 Broy./Diag. 0.40E+00 36.8 0.00000023 -5654.0392811679 1.18E-06
65 Broy./Diag. 0.40E+00 36.8 0.00000017 -5654.0392823285 -1.16E-06
66 Broy./Diag. 0.40E+00 36.8 0.00000027 -5654.0392811785 1.15E-06
67 Broy./Diag. 0.40E+00 36.8 0.00000028 -5654.0392829317 -1.75E-06
68 Broy./Diag. 0.40E+00 36.8 0.00000015 -5654.0392818140 1.12E-06
69 Broy./Diag. 0.40E+00 36.8 0.00000015 -5654.0392815486 2.65E-07
70 Broy./Diag. 0.40E+00 36.8 0.00000016 -5654.0392832234 -1.67E-06
71 Broy./Diag. 0.40E+00 36.8 0.00000008 -5654.0392838694 -6.46E-07
*** SCF run converged in 71 steps ***
Electronic density on regular grids: -1999.9999999977 0.0000000023
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003059
Total charge density g-space grids: -0.0000003059
Overlap energy of the core charge distribution: 0.00619739609280
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3229.68255417222554
Hartree energy: 2125.66523601125118
Exchange-correlation energy: -948.60839855376241
Dispersion energy: -4.14095488863485
Electronic entropic energy: -0.00925809160555
Fermi energy: -0.09897873303373
Total energy: -5654.03928386938696
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.486978 5.486978 0.026043 -0.000000
2 Au 1 5.484004 5.484004 0.031992 -0.000000
3 Au 1 5.477134 5.477134 0.045732 -0.000000
4 Au 1 5.486872 5.486872 0.026255 -0.000000
5 Au 1 5.518870 5.518870 -0.037740 0.000000
6 Au 1 5.519806 5.519806 -0.039612 -0.000000
7 Au 1 5.523800 5.523800 -0.047600 0.000000
8 Au 1 5.517614 5.517614 -0.035227 -0.000000
9 Au 1 5.530935 5.530935 -0.061870 0.000000
10 Au 1 5.510639 5.510639 -0.021278 -0.000000
11 Au 1 5.534771 5.534771 -0.069543 -0.000000
12 Au 1 5.518227 5.518227 -0.036454 -0.000000
13 Au 1 5.487100 5.487100 0.025801 0.000000
14 Au 1 5.463070 5.463070 0.073859 -0.000000
15 Au 1 5.461794 5.461794 0.076411 0.000000
16 Au 1 5.463957 5.463957 0.072086 -0.000000
17 Au 1 5.469202 5.469202 0.061596 -0.000000
18 Au 1 5.451487 5.451487 0.097025 -0.000000
19 Au 1 5.473012 5.473012 0.053977 0.000000
20 Au 1 5.478003 5.478003 0.043995 0.000000
21 Au 1 5.524209 5.524209 -0.048417 0.000000
22 Au 1 5.518973 5.518973 -0.037945 -0.000000
23 Au 1 5.498773 5.498773 0.002453 -0.000000
24 Au 1 5.526277 5.526277 -0.052554 -0.000000
25 Au 1 5.475175 5.475175 0.049650 -0.000000
26 Au 1 5.522237 5.522237 -0.044473 0.000000
27 Au 1 5.489346 5.489346 0.021308 -0.000000
28 Au 1 5.524403 5.524403 -0.048806 0.000000
29 Au 1 5.488544 5.488544 0.022912 0.000000
30 Au 1 5.530661 5.530661 -0.061323 -0.000000
31 Au 1 5.480615 5.480615 0.038770 -0.000000
32 Au 1 5.509736 5.509736 -0.019472 -0.000000
33 Au 1 5.478545 5.478545 0.042910 -0.000000
34 Au 1 5.535860 5.535860 -0.071721 0.000000
35 Au 1 5.535336 5.535336 -0.070672 -0.000000
36 Au 1 5.510519 5.510519 -0.021039 0.000000
37 Au 1 5.482793 5.482793 0.034414 0.000000
38 Au 1 5.468122 5.468122 0.063755 -0.000000
39 Au 1 5.461624 5.461624 0.076752 -0.000000
40 Au 1 5.467092 5.467092 0.065816 -0.000000
41 Au 1 5.473343 5.473343 0.053314 -0.000000
42 Au 1 5.457536 5.457536 0.084928 0.000000
43 Au 1 5.469596 5.469596 0.060808 -0.000000
44 Au 1 5.483773 5.483773 0.032455 -0.000000
45 Au 1 5.528861 5.528861 -0.057723 0.000000
46 Au 1 5.516568 5.516568 -0.033137 -0.000000
47 Au 1 5.488687 5.488687 0.022626 -0.000000
48 Au 1 5.533428 5.533428 -0.066857 0.000000
49 Au 1 5.485744 5.485744 0.028512 -0.000000
50 Au 1 5.520150 5.520150 -0.040300 -0.000000
51 Au 1 5.505279 5.505279 -0.010558 -0.000000
52 Au 1 5.558670 5.558670 -0.117339 -0.000000
53 Au 1 5.499608 5.499608 0.000784 0.000000
54 Au 1 5.534587 5.534587 -0.069174 -0.000000
55 Au 1 5.482734 5.482734 0.034531 0.000000
56 Au 1 5.517565 5.517565 -0.035130 -0.000000
57 Au 1 5.486108 5.486108 0.027785 -0.000000
58 Au 1 5.533286 5.533286 -0.066572 0.000000
59 Au 1 5.530130 5.530130 -0.060260 -0.000000
60 Au 1 5.515466 5.515466 -0.030933 -0.000000
61 Au 1 5.479413 5.479413 0.041174 -0.000000
62 Au 1 5.462534 5.462534 0.074932 -0.000000
63 Au 1 5.452135 5.452135 0.095731 -0.000000
64 Au 1 5.467463 5.467463 0.065073 0.000000
65 Au 1 5.470898 5.470898 0.058204 0.000000
66 Au 1 5.458563 5.458563 0.082874 -0.000000
67 Au 1 5.468958 5.468958 0.062084 0.000000
68 Au 1 5.486817 5.486817 0.026366 0.000000
69 Au 1 5.534527 5.534527 -0.069054 -0.000000
70 Au 1 5.510718 5.510718 -0.021436 0.000000
71 Au 1 5.478867 5.478867 0.042266 -0.000000
72 Au 1 5.521118 5.521118 -0.042237 -0.000000
73 Au 1 5.462741 5.462741 0.074518 0.000000
74 Au 1 5.513566 5.513566 -0.027133 -0.000000
75 Au 1 5.479070 5.479070 0.041861 0.000000
76 Au 1 5.523926 5.523926 -0.047852 -0.000000
77 Au 1 5.473229 5.473229 0.053542 0.000000
78 Au 1 5.526257 5.526257 -0.052513 -0.000000
79 Au 1 5.465339 5.465339 0.069322 -0.000000
80 Au 1 5.514464 5.514464 -0.028928 0.000000
81 Au 1 5.488815 5.488815 0.022369 -0.000000
82 Au 1 5.528925 5.528925 -0.057849 -0.000000
83 Au 1 5.523557 5.523557 -0.047113 0.000000
84 Au 1 5.517151 5.517151 -0.034302 -0.000000
85 Au 1 5.500271 5.500271 -0.000543 0.000000
86 Au 1 5.499416 5.499416 0.001169 -0.000000
87 Au 1 5.507873 5.507873 -0.015747 0.000000
88 Au 1 5.510462 5.510462 -0.020925 -0.000000
89 Au 1 5.523688 5.523688 -0.047376 -0.000000
90 Au 1 5.531971 5.531971 -0.063942 0.000000
91 Au 1 5.521314 5.521314 -0.042628 0.000000
92 Au 1 5.526379 5.526379 -0.052759 -0.000000
93 Au 1 5.528722 5.528722 -0.057444 -0.000000
94 Au 1 5.518543 5.518543 -0.037087 0.000000
95 Au 1 5.532457 5.532457 -0.064913 0.000000
96 Au 1 5.513251 5.513251 -0.026502 -0.000000
97 Au 1 5.507574 5.507574 -0.015148 0.000000
98 Au 1 5.484831 5.484831 0.030339 -0.000000
99 Au 1 5.482954 5.482954 0.034092 0.000000
100 Au 1 5.507922 5.507922 -0.015845 0.000000
101 Au 1 5.507550 5.507550 -0.015100 -0.000000
102 Au 1 5.470448 5.470448 0.059104 0.000000
103 Au 1 5.475863 5.475863 0.048275 -0.000000
104 Au 1 5.448966 5.448966 0.102068 -0.000000
105 Au 1 5.481878 5.481878 0.036244 0.000000
106 Au 1 5.441158 5.441158 0.117685 -0.000000
107 Au 1 5.511429 5.511429 -0.022858 0.000000
108 Au 1 5.477658 5.477658 0.044685 -0.000000
109 Au 1 5.482240 5.482240 0.035520 0.000000
110 Au 1 5.481486 5.481486 0.037028 0.000000
111 Au 1 5.452272 5.452272 0.095456 0.000000
112 Au 1 5.464996 5.464996 0.070008 -0.000000
113 Au 1 5.462189 5.462189 0.075621 -0.000000
114 Au 1 5.450377 5.450377 0.099246 0.000000
115 Au 1 5.478116 5.478116 0.043768 0.000000
116 Au 1 5.486915 5.486915 0.026170 -0.000000
117 Au 1 5.486957 5.486957 0.026086 0.000000
118 Au 1 5.513056 5.513056 -0.026113 -0.000000
119 Au 1 5.445662 5.445662 0.108677 -0.000000
120 Au 1 5.481121 5.481121 0.037759 0.000000
121 Au 1 5.453050 5.453050 0.093900 -0.000000
122 Au 1 5.474717 5.474717 0.050565 0.000000
123 Au 1 5.475821 5.475821 0.048357 0.000000
124 Au 1 5.506454 5.506454 -0.012907 0.000000
125 Au 1 5.496128 5.496128 0.007744 -0.000000
126 Au 1 5.472652 5.472652 0.054696 -0.000000
127 Au 1 5.468462 5.468462 0.063075 -0.000000
128 Au 1 5.495690 5.495690 0.008621 -0.000000
129 Au 1 5.515104 5.515104 -0.030208 0.000000
130 Au 1 5.507493 5.507493 -0.014985 0.000000
131 Au 1 5.502012 5.502012 -0.004024 -0.000000
132 Au 1 5.507542 5.507542 -0.015084 -0.000000
133 Au 1 5.513434 5.513434 -0.026868 -0.000000
134 Au 1 5.537351 5.537351 -0.074701 0.000000
135 Au 1 5.533256 5.533256 -0.066512 0.000000
136 Au 1 5.524822 5.524822 -0.049643 0.000000
137 Au 1 5.542443 5.542443 -0.084886 -0.000000
138 Au 1 5.511632 5.511632 -0.023264 -0.000000
139 Au 1 5.559353 5.559353 -0.118706 0.000000
140 Au 1 5.501152 5.501152 -0.002305 -0.000000
141 Au 1 5.507074 5.507074 -0.014147 -0.000000
142 Au 1 5.541683 5.541683 -0.083366 -0.000000
143 Au 1 5.521023 5.521023 -0.042046 0.000000
144 Au 1 5.535016 5.535016 -0.070032 -0.000000
145 Au 1 5.540162 5.540162 -0.080324 -0.000000
146 Au 1 5.517575 5.517575 -0.035151 0.000000
147 Au 1 5.544236 5.544236 -0.088472 0.000000
148 Au 1 5.506412 5.506412 -0.012825 -0.000000
149 Au 1 5.502440 5.502440 -0.004880 -0.000000
150 Au 1 5.557248 5.557248 -0.114495 0.000000
151 Au 1 5.516436 5.516436 -0.032873 -0.000000
152 Au 1 5.537913 5.537913 -0.075827 0.000000
153 Au 1 5.529065 5.529065 -0.058130 -0.000000
154 Au 1 5.530848 5.530848 -0.061696 0.000000
155 Au 1 5.539924 5.539924 -0.079849 -0.000000
156 Au 1 5.514033 5.514033 -0.028066 0.000000
157 Au 1 5.509176 5.509176 -0.018351 -0.000000
158 Au 1 5.503687 5.503687 -0.007373 -0.000000
159 Au 1 5.510815 5.510815 -0.021631 -0.000000
160 Au 1 5.517089 5.517089 -0.034178 0.000000
161 C 2 1.996850 1.996850 0.006300 0.000000
162 C 2 1.996728 1.996728 0.006543 0.000000
163 C 2 1.998965 1.998965 0.002069 0.000000
164 C 2 1.999571 1.999571 0.000857 -0.000000
165 C 2 1.998899 1.998899 0.002203 0.000000
166 C 2 1.999387 1.999387 0.001227 0.000000
167 C 2 1.994511 1.994511 0.010977 -0.000000
168 C 2 1.995170 1.995170 0.009659 0.000000
169 C 2 1.999692 1.999692 0.000616 -0.000000
170 C 2 2.001597 2.001597 -0.003193 0.000000
171 C 2 1.995867 1.995867 0.008267 -0.000000
172 C 2 1.999088 1.999088 0.001824 -0.000000
173 C 2 2.000859 2.000859 -0.001718 -0.000000
174 C 2 2.001859 2.001859 -0.003719 0.000000
175 C 2 2.001880 2.001880 -0.003759 -0.000000
176 C 2 2.000150 2.000150 -0.000300 -0.000000
177 C 2 1.998032 1.998032 0.003937 0.000000
178 C 2 1.994939 1.994939 0.010122 0.000000
179 C 2 1.995457 1.995457 0.009087 0.000000
180 C 2 1.994973 1.994973 0.010054 -0.000000
181 C 2 1.990420 1.990420 0.019159 -0.000000
182 C 2 1.994764 1.994764 0.010471 0.000000
183 C 2 1.996795 1.996795 0.006409 0.000000
184 C 2 1.994794 1.994794 0.010411 0.000000
185 C 2 1.999445 1.999445 0.001111 -0.000000
186 C 2 2.000338 2.000338 -0.000676 -0.000000
187 C 2 2.004294 2.004294 -0.008588 -0.000000
188 C 2 2.003147 2.003147 -0.006293 0.000000
189 C 2 2.000360 2.000360 -0.000719 0.000000
190 C 2 1.998154 1.998154 0.003692 -0.000000
191 C 2 2.004474 2.004474 -0.008949 0.000000
192 C 2 1.990356 1.990356 0.019288 0.000000
193 C 2 1.995978 1.995978 0.008043 -0.000000
194 C 2 1.998674 1.998674 0.002652 0.000000
195 C 2 2.001554 2.001554 -0.003107 0.000000
196 C 2 2.002390 2.002390 -0.004779 0.000000
197 C 2 1.999932 1.999932 0.000136 -0.000000
198 C 2 2.002761 2.002761 -0.005523 0.000000
199 C 2 1.996161 1.996161 0.007677 -0.000000
200 C 2 1.999169 1.999169 0.001662 -0.000000
201 C 2 1.997721 1.997721 0.004557 -0.000000
202 C 2 1.993977 1.993977 0.012046 0.000000
203 C 2 1.995889 1.995889 0.008223 -0.000000
204 C 2 1.995059 1.995059 0.009882 -0.000000
205 C 2 1.999609 1.999609 0.000781 0.000000
206 C 2 2.002980 2.002980 -0.005961 0.000000
207 C 2 2.003335 2.003335 -0.006669 -0.000000
208 C 2 2.001479 2.001479 -0.002958 0.000000
209 C 2 1.999101 1.999101 0.001798 0.000000
210 C 2 2.000538 2.000538 -0.001076 0.000000
211 C 2 1.993900 1.993900 0.012200 0.000000
212 C 2 1.994376 1.994376 0.011248 0.000000
213 C 2 1.999797 1.999797 0.000405 0.000000
214 C 2 2.001034 2.001034 -0.002068 -0.000000
215 C 2 1.998072 1.998072 0.003857 -0.000000
216 C 2 2.000624 2.000624 -0.001249 0.000000
217 C 2 2.000403 2.000403 -0.000805 0.000000
218 C 2 1.999283 1.999283 0.001434 0.000000
219 C 2 1.997374 1.997374 0.005252 -0.000000
220 C 2 1.992336 1.992336 0.015329 0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.508 5.508 0.000 -0.016
2 Au 1 11.000 5.510 5.510 -0.000 -0.021
3 Au 1 11.000 5.510 5.510 -0.000 -0.021
4 Au 1 11.000 5.520 5.520 -0.000 -0.040
5 Au 1 11.000 5.509 5.509 -0.000 -0.019
6 Au 1 11.000 5.510 5.510 -0.000 -0.020
7 Au 1 11.000 5.504 5.504 0.000 -0.009
8 Au 1 11.000 5.513 5.513 -0.000 -0.026
9 Au 1 11.000 5.504 5.504 0.000 -0.009
10 Au 1 11.000 5.511 5.511 0.000 -0.022
11 Au 1 11.000 5.497 5.497 -0.000 0.006
12 Au 1 11.000 5.523 5.523 -0.000 -0.047
13 Au 1 11.000 5.508 5.508 -0.000 -0.015
14 Au 1 11.000 5.489 5.489 0.000 0.021
15 Au 1 11.000 5.489 5.489 0.000 0.021
16 Au 1 11.000 5.498 5.498 0.000 0.004
17 Au 1 11.000 5.492 5.492 0.000 0.015
18 Au 1 11.000 5.493 5.493 -0.000 0.013
19 Au 1 11.000 5.483 5.483 -0.000 0.034
20 Au 1 11.000 5.509 5.509 -0.000 -0.019
21 Au 1 11.000 5.504 5.504 0.000 -0.008
22 Au 1 11.000 5.510 5.510 0.000 -0.020
23 Au 1 11.000 5.481 5.481 -0.000 0.038
24 Au 1 11.000 5.511 5.511 0.000 -0.022
25 Au 1 11.000 5.488 5.488 -0.000 0.025
26 Au 1 11.000 5.511 5.511 0.000 -0.021
27 Au 1 11.000 5.486 5.486 -0.000 0.028
28 Au 1 11.000 5.545 5.545 0.000 -0.090
29 Au 1 11.000 5.491 5.491 0.000 0.017
30 Au 1 11.000 5.516 5.516 0.000 -0.032
31 Au 1 11.000 5.486 5.486 -0.000 0.029
32 Au 1 11.000 5.523 5.523 -0.000 -0.047
33 Au 1 11.000 5.485 5.485 -0.000 0.029
34 Au 1 11.000 5.501 5.501 -0.000 -0.002
35 Au 1 11.000 5.496 5.496 -0.000 0.008
36 Au 1 11.000 5.510 5.510 -0.000 -0.020
37 Au 1 11.000 5.510 5.510 0.000 -0.020
38 Au 1 11.000 5.492 5.492 -0.000 0.015
39 Au 1 11.000 5.498 5.498 0.000 0.004
40 Au 1 11.000 5.498 5.498 0.000 0.004
41 Au 1 11.000 5.498 5.498 0.000 0.003
42 Au 1 11.000 5.497 5.497 -0.000 0.006
43 Au 1 11.000 5.492 5.492 -0.000 0.016
44 Au 1 11.000 5.511 5.511 -0.000 -0.021
45 Au 1 11.000 5.503 5.503 0.000 -0.005
46 Au 1 11.000 5.512 5.512 -0.000 -0.024
47 Au 1 11.000 5.486 5.486 0.000 0.027
48 Au 1 11.000 5.522 5.522 -0.000 -0.045
49 Au 1 11.000 5.490 5.490 -0.000 0.019
50 Au 1 11.000 5.551 5.551 -0.000 -0.103
51 Au 1 11.000 5.495 5.495 -0.000 0.010
52 Au 1 11.000 5.610 5.610 -0.000 -0.220
53 Au 1 11.000 5.494 5.494 -0.000 0.012
54 Au 1 11.000 5.585 5.585 -0.000 -0.169
55 Au 1 11.000 5.491 5.491 -0.000 0.017
56 Au 1 11.000 5.553 5.553 -0.000 -0.106
57 Au 1 11.000 5.485 5.485 -0.000 0.029
58 Au 1 11.000 5.515 5.515 -0.000 -0.030
59 Au 1 11.000 5.503 5.503 0.000 -0.007
60 Au 1 11.000 5.513 5.513 0.000 -0.026
61 Au 1 11.000 5.509 5.509 -0.000 -0.019
62 Au 1 11.000 5.486 5.486 -0.000 0.027
63 Au 1 11.000 5.493 5.493 -0.000 0.013
64 Au 1 11.000 5.494 5.494 0.000 0.011
65 Au 1 11.000 5.498 5.498 0.000 0.004
66 Au 1 11.000 5.492 5.492 -0.000 0.016
67 Au 1 11.000 5.489 5.489 -0.000 0.022
68 Au 1 11.000 5.509 5.509 -0.000 -0.018
69 Au 1 11.000 5.498 5.498 -0.000 0.005
70 Au 1 11.000 5.510 5.510 0.000 -0.019
71 Au 1 11.000 5.484 5.484 -0.000 0.031
72 Au 1 11.000 5.506 5.506 -0.000 -0.011
73 Au 1 11.000 5.485 5.485 0.000 0.030
74 Au 1 11.000 5.534 5.534 -0.000 -0.068
75 Au 1 11.000 5.491 5.491 -0.000 0.018
76 Au 1 11.000 5.526 5.526 -0.000 -0.051
77 Au 1 11.000 5.486 5.486 -0.000 0.027
78 Au 1 11.000 5.559 5.559 -0.000 -0.118
79 Au 1 11.000 5.487 5.487 -0.000 0.025
80 Au 1 11.000 5.516 5.516 -0.000 -0.033
81 Au 1 11.000 5.481 5.481 0.000 0.038
82 Au 1 11.000 5.510 5.510 0.000 -0.020
83 Au 1 11.000 5.504 5.504 0.000 -0.007
84 Au 1 11.000 5.514 5.514 -0.000 -0.029
85 Au 1 11.000 5.513 5.513 -0.000 -0.026
86 Au 1 11.000 5.503 5.503 -0.000 -0.006
87 Au 1 11.000 5.504 5.504 0.000 -0.008
88 Au 1 11.000 5.498 5.498 0.000 0.005
89 Au 1 11.000 5.516 5.516 -0.000 -0.033
90 Au 1 11.000 5.503 5.503 0.000 -0.005
91 Au 1 11.000 5.505 5.505 0.000 -0.010
92 Au 1 11.000 5.507 5.507 -0.000 -0.015
93 Au 1 11.000 5.507 5.507 0.000 -0.015
94 Au 1 11.000 5.510 5.510 0.000 -0.020
95 Au 1 11.000 5.503 5.503 -0.000 -0.006
96 Au 1 11.000 5.514 5.514 0.000 -0.028
97 Au 1 11.000 5.512 5.512 0.000 -0.024
98 Au 1 11.000 5.512 5.512 0.000 -0.024
99 Au 1 11.000 5.509 5.509 -0.000 -0.017
100 Au 1 11.000 5.519 5.519 -0.000 -0.038
101 Au 1 11.000 5.512 5.512 -0.000 -0.025
102 Au 1 11.000 5.488 5.488 0.000 0.023
103 Au 1 11.000 5.488 5.488 0.000 0.024
104 Au 1 11.000 5.494 5.494 0.000 0.011
105 Au 1 11.000 5.492 5.492 -0.000 0.017
106 Au 1 11.000 5.490 5.490 -0.000 0.021
107 Au 1 11.000 5.486 5.486 -0.000 0.028
108 Au 1 11.000 5.509 5.509 -0.000 -0.018
109 Au 1 11.000 5.512 5.512 -0.000 -0.023
110 Au 1 11.000 5.491 5.491 0.000 0.018
111 Au 1 11.000 5.494 5.494 -0.000 0.013
112 Au 1 11.000 5.499 5.499 0.000 0.002
113 Au 1 11.000 5.500 5.500 -0.000 -0.000
114 Au 1 11.000 5.492 5.492 -0.000 0.016
115 Au 1 11.000 5.492 5.492 -0.000 0.016
116 Au 1 11.000 5.511 5.511 -0.000 -0.022
117 Au 1 11.000 5.507 5.507 -0.000 -0.015
118 Au 1 11.000 5.486 5.486 -0.000 0.028
119 Au 1 11.000 5.490 5.490 -0.000 0.020
120 Au 1 11.000 5.494 5.494 0.000 0.013
121 Au 1 11.000 5.494 5.494 0.000 0.011
122 Au 1 11.000 5.489 5.489 -0.000 0.023
123 Au 1 11.000 5.488 5.488 -0.000 0.024
124 Au 1 11.000 5.512 5.512 -0.000 -0.023
125 Au 1 11.000 5.520 5.520 -0.000 -0.041
126 Au 1 11.000 5.510 5.510 -0.000 -0.020
127 Au 1 11.000 5.514 5.514 0.000 -0.028
128 Au 1 11.000 5.515 5.515 -0.000 -0.029
129 Au 1 11.000 5.502 5.502 -0.000 -0.004
130 Au 1 11.000 5.503 5.503 0.000 -0.006
131 Au 1 11.000 5.502 5.502 -0.000 -0.005
132 Au 1 11.000 5.510 5.510 -0.000 -0.020
133 Au 1 11.000 5.502 5.502 -0.000 -0.003
134 Au 1 11.000 5.487 5.487 0.000 0.026
135 Au 1 11.000 5.486 5.486 0.000 0.028
136 Au 1 11.000 5.496 5.496 -0.000 0.007
137 Au 1 11.000 5.489 5.489 -0.000 0.023
138 Au 1 11.000 5.489 5.489 -0.000 0.023
139 Au 1 11.000 5.482 5.482 -0.000 0.036
140 Au 1 11.000 5.503 5.503 -0.000 -0.006
141 Au 1 11.000 5.504 5.504 -0.000 -0.007
142 Au 1 11.000 5.489 5.489 0.000 0.021
143 Au 1 11.000 5.497 5.497 0.000 0.006
144 Au 1 11.000 5.509 5.509 -0.000 -0.018
145 Au 1 11.000 5.508 5.508 0.000 -0.016
146 Au 1 11.000 5.496 5.496 -0.000 0.008
147 Au 1 11.000 5.489 5.489 0.000 0.023
148 Au 1 11.000 5.504 5.504 -0.000 -0.008
149 Au 1 11.000 5.501 5.501 -0.000 -0.002
150 Au 1 11.000 5.484 5.484 -0.000 0.033
151 Au 1 11.000 5.492 5.492 -0.000 0.016
152 Au 1 11.000 5.492 5.492 -0.000 0.017
153 Au 1 11.000 5.499 5.499 -0.000 0.003
154 Au 1 11.000 5.489 5.489 -0.000 0.022
155 Au 1 11.000 5.487 5.487 -0.000 0.025
156 Au 1 11.000 5.501 5.501 0.000 -0.002
157 Au 1 11.000 5.509 5.509 -0.000 -0.018
158 Au 1 11.000 5.502 5.502 -0.000 -0.003
159 Au 1 11.000 5.504 5.504 -0.000 -0.007
160 Au 1 11.000 5.502 5.502 0.000 -0.003
161 C 2 4.000 1.997 1.997 -0.000 0.005
162 C 2 4.000 1.997 1.997 -0.000 0.006
163 C 2 4.000 1.999 1.999 0.000 0.002
164 C 2 4.000 1.999 1.999 -0.000 0.001
165 C 2 4.000 1.999 1.999 -0.000 0.003
166 C 2 4.000 2.000 2.000 -0.000 0.001
167 C 2 4.000 1.989 1.989 -0.000 0.022
168 C 2 4.000 1.992 1.992 0.000 0.016
169 C 2 4.000 2.000 2.000 -0.000 0.001
170 C 2 4.000 2.001 2.001 0.000 -0.001
171 C 2 4.000 1.995 1.995 0.000 0.009
172 C 2 4.000 1.999 1.999 0.000 0.001
173 C 2 4.000 2.000 2.000 0.000 -0.000
174 C 2 4.000 2.000 2.000 0.000 0.001
175 C 2 4.000 2.000 2.000 -0.000 -0.001
176 C 2 4.000 2.000 2.000 0.000 0.000
177 C 2 4.000 1.999 1.999 0.000 0.002
178 C 2 4.000 1.993 1.993 0.000 0.014
179 C 2 4.000 1.963 1.963 -0.000 0.074
180 C 2 4.000 1.964 1.964 -0.000 0.073
181 C 2 4.000 1.949 1.949 0.000 0.103
182 C 2 4.000 1.979 1.979 0.000 0.042
183 C 2 4.000 1.956 1.956 0.000 0.088
184 C 2 4.000 1.988 1.988 0.000 0.023
185 C 2 4.000 1.999 1.999 -0.000 0.001
186 C 2 4.000 2.000 2.000 -0.000 0.000
187 C 2 4.000 1.994 1.994 -0.000 0.012
188 C 2 4.000 1.995 1.995 0.000 0.010
189 C 2 4.000 2.001 2.001 0.000 -0.002
190 C 2 4.000 1.999 1.999 0.000 0.003
191 C 2 4.000 1.924 1.924 0.000 0.152
192 C 2 4.000 1.948 1.948 0.000 0.104
193 C 2 4.000 1.995 1.995 -0.000 0.010
194 C 2 4.000 1.999 1.999 -0.000 0.002
195 C 2 4.000 2.000 2.000 0.000 -0.001
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.000 2.000 0.000 0.000
198 C 2 4.000 1.997 1.997 0.000 0.006
199 C 2 4.000 1.989 1.989 0.000 0.021
200 C 2 4.000 1.998 1.998 -0.000 0.005
201 C 2 4.000 1.973 1.973 0.000 0.054
202 C 2 4.000 1.993 1.993 0.000 0.013
203 C 2 4.000 1.987 1.987 -0.000 0.026
204 C 2 4.000 1.970 1.970 -0.000 0.060
205 C 2 4.000 1.998 1.998 0.000 0.004
206 C 2 4.000 2.000 2.000 0.000 -0.000
207 C 2 4.000 1.998 1.998 -0.000 0.004
208 C 2 4.000 1.998 1.998 -0.000 0.005
209 C 2 4.000 1.999 1.999 0.000 0.002
210 C 2 4.000 2.001 2.001 0.000 -0.001
211 C 2 4.000 1.983 1.983 0.000 0.034
212 C 2 4.000 1.998 1.998 0.000 0.003
213 C 2 4.000 1.999 1.999 0.000 0.001
214 C 2 4.000 2.001 2.001 -0.000 -0.001
215 C 2 4.000 1.998 1.998 0.000 0.004
216 C 2 4.000 2.001 2.001 -0.000 -0.002
217 C 2 4.000 1.997 1.997 0.000 0.007
218 C 2 4.000 1.996 1.996 0.000 0.008
219 C 2 4.000 1.999 1.999 -0.000 0.001
220 C 2 4.000 2.005 2.005 0.000 -0.010
Total Charge 0.019
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5654.039284304062676
-------- Informations at step = 2 ------------
Optimization Method = BFGS
Total Energy = -5654.0392843041
Real energy change = -0.7156421293
Predicted change in energy = -0.6065276971
Scaling factor = 0.6316911259
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2644.409
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0510017205
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.1139281906
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0248943189
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 3
--------------------------
Step is scaled; Scaling factor = 0.69840
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 1
B(1) = 2.500000
B(2) = -2.000000
B(3) = 0.500000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.1 0.15175968 -5654.1867752891 -5.65E+03
2 Broy./Diag. 0.40E+00 34.4 0.08576703 -5654.2050790256 -1.83E-02
3 Broy./Diag. 0.40E+00 35.0 0.04018458 -5655.4039985318 -1.20E+00
4 Broy./Diag. 0.40E+00 34.9 0.02588347 -5654.5200191967 8.84E-01
5 Broy./Diag. 0.40E+00 35.2 0.02446866 -5654.4990803458 2.09E-02
6 Broy./Diag. 0.40E+00 35.5 0.01654409 -5654.8460509023 -3.47E-01
7 Broy./Diag. 0.40E+00 35.7 0.00674923 -5654.5577184834 2.88E-01
8 Broy./Diag. 0.40E+00 36.1 0.00262915 -5654.6136553421 -5.59E-02
9 Broy./Diag. 0.40E+00 36.5 0.00124787 -5654.6392725430 -2.56E-02
10 Broy./Diag. 0.40E+00 36.9 0.00052887 -5654.6367771765 2.50E-03
11 Broy./Diag. 0.40E+00 36.8 0.00024766 -5654.6368361252 -5.89E-05
12 Broy./Diag. 0.40E+00 36.9 0.00026604 -5654.6414429998 -4.61E-03
13 Broy./Diag. 0.40E+00 36.8 0.00028693 -5654.6415264841 -8.35E-05
14 Broy./Diag. 0.40E+00 36.8 0.00013677 -5654.6464062098 -4.88E-03
15 Broy./Diag. 0.40E+00 36.9 0.00009419 -5654.6500702203 -3.66E-03
16 Broy./Diag. 0.40E+00 37.0 0.00011993 -5654.6520445436 -1.97E-03
17 Broy./Diag. 0.40E+00 37.0 0.00011955 -5654.6536856076 -1.64E-03
18 Broy./Diag. 0.40E+00 36.9 0.00008963 -5654.6533909587 2.95E-04
19 Broy./Diag. 0.40E+00 36.8 0.00007906 -5654.6550479732 -1.66E-03
20 Broy./Diag. 0.40E+00 37.0 0.00006677 -5654.6546543018 3.94E-04
21 Broy./Diag. 0.40E+00 36.8 0.00004809 -5654.6549493758 -2.95E-04
22 Broy./Diag. 0.40E+00 36.9 0.00002131 -5654.6558901002 -9.41E-04
23 Broy./Diag. 0.40E+00 36.9 0.00001254 -5654.6562073329 -3.17E-04
24 Broy./Diag. 0.40E+00 36.9 0.00000740 -5654.6563468997 -1.40E-04
25 Broy./Diag. 0.40E+00 36.9 0.00000727 -5654.6566128393 -2.66E-04
26 Broy./Diag. 0.40E+00 36.9 0.00000992 -5654.6565899704 2.29E-05
27 Broy./Diag. 0.40E+00 37.0 0.00001069 -5654.6567210138 -1.31E-04
28 Broy./Diag. 0.40E+00 36.9 0.00000743 -5654.6567139059 7.11E-06
29 Broy./Diag. 0.40E+00 36.8 0.00000698 -5654.6568382344 -1.24E-04
30 Broy./Diag. 0.40E+00 36.8 0.00000636 -5654.6567940380 4.42E-05
31 Broy./Diag. 0.40E+00 36.8 0.00000495 -5654.6568085167 -1.45E-05
32 Broy./Diag. 0.40E+00 36.7 0.00000318 -5654.6568199154 -1.14E-05
33 Broy./Diag. 0.40E+00 36.8 0.00000201 -5654.6567653464 5.46E-05
34 Broy./Diag. 0.40E+00 36.9 0.00000180 -5654.6567226817 4.27E-05
35 Broy./Diag. 0.40E+00 36.9 0.00000114 -5654.6567218836 7.98E-07
36 Broy./Diag. 0.40E+00 36.9 0.00000107 -5654.6566909746 3.09E-05
37 Broy./Diag. 0.40E+00 36.9 0.00000129 -5654.6566842779 6.70E-06
38 Broy./Diag. 0.40E+00 36.9 0.00000138 -5654.6566707380 1.35E-05
39 Broy./Diag. 0.40E+00 36.9 0.00000099 -5654.6566690570 1.68E-06
40 Broy./Diag. 0.40E+00 36.8 0.00000064 -5654.6566469113 2.21E-05
41 Broy./Diag. 0.40E+00 36.8 0.00000061 -5654.6566410233 5.89E-06
42 Broy./Diag. 0.40E+00 36.9 0.00000070 -5654.6566336689 7.35E-06
43 Broy./Diag. 0.40E+00 36.9 0.00000043 -5654.6566207217 1.29E-05
44 Broy./Diag. 0.40E+00 36.8 0.00000018 -5654.6566140153 6.71E-06
45 Broy./Diag. 0.40E+00 37.0 0.00000017 -5654.6566114249 2.59E-06
46 Broy./Diag. 0.40E+00 36.9 0.00000020 -5654.6566066638 4.76E-06
47 Broy./Diag. 0.40E+00 36.9 0.00000021 -5654.6566062680 3.96E-07
48 Broy./Diag. 0.40E+00 37.0 0.00000019 -5654.6566042847 1.98E-06
49 Broy./Diag. 0.40E+00 36.9 0.00000011 -5654.6566050496 -7.65E-07
50 Broy./Diag. 0.40E+00 36.9 0.00000013 -5654.6566036684 1.38E-06
51 Broy./Diag. 0.40E+00 36.9 0.00000013 -5654.6566043179 -6.49E-07
52 Broy./Diag. 0.40E+00 36.8 0.00000009 -5654.6566041988 1.19E-07
*** SCF run converged in 52 steps ***
Electronic density on regular grids: -1999.9999999978 0.0000000022
Core density on regular grids: 1999.9999996918 -0.0000003082
Total charge density on r-space grids: -0.0000003060
Total charge density g-space grids: -0.0000003060
Overlap energy of the core charge distribution: 0.00609186514520
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3227.84952195600226
Hartree energy: 2126.16692010566840
Exchange-correlation energy: -947.95808009341658
Dispersion energy: -4.07982374253904
Electronic entropic energy: -0.00657437363020
Fermi energy: -0.09826637596547
Total energy: -5654.65660419876349
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.494897 5.494897 0.010206 -0.000000
2 Au 1 5.494537 5.494537 0.010926 -0.000000
3 Au 1 5.489162 5.489162 0.021675 -0.000000
4 Au 1 5.500864 5.500864 -0.001729 -0.000000
5 Au 1 5.522335 5.522335 -0.044670 -0.000000
6 Au 1 5.519289 5.519289 -0.038578 -0.000000
7 Au 1 5.530312 5.530312 -0.060623 0.000000
8 Au 1 5.518700 5.518700 -0.037400 -0.000000
9 Au 1 5.537848 5.537848 -0.075696 0.000000
10 Au 1 5.512993 5.512993 -0.025986 0.000000
11 Au 1 5.540828 5.540828 -0.081656 0.000000
12 Au 1 5.512445 5.512445 -0.024890 -0.000000
13 Au 1 5.494297 5.494297 0.011407 -0.000000
14 Au 1 5.464217 5.464217 0.071567 0.000000
15 Au 1 5.464037 5.464037 0.071927 0.000000
16 Au 1 5.473244 5.473244 0.053512 0.000000
17 Au 1 5.468890 5.468890 0.062221 0.000000
18 Au 1 5.468466 5.468466 0.063069 0.000000
19 Au 1 5.463377 5.463377 0.073246 0.000000
20 Au 1 5.490188 5.490188 0.019624 -0.000000
21 Au 1 5.531338 5.531338 -0.062675 0.000000
22 Au 1 5.517209 5.517209 -0.034418 0.000000
23 Au 1 5.490570 5.490570 0.018859 0.000000
24 Au 1 5.523831 5.523831 -0.047663 0.000000
25 Au 1 5.468368 5.468368 0.063264 -0.000000
26 Au 1 5.521354 5.521354 -0.042707 0.000000
27 Au 1 5.479937 5.479937 0.040127 -0.000000
28 Au 1 5.526607 5.526607 -0.053213 -0.000000
29 Au 1 5.477788 5.477788 0.044423 0.000000
30 Au 1 5.531197 5.531197 -0.062394 0.000000
31 Au 1 5.470624 5.470624 0.058752 0.000000
32 Au 1 5.509990 5.509990 -0.019979 -0.000000
33 Au 1 5.469905 5.469905 0.060190 0.000000
34 Au 1 5.531067 5.531067 -0.062133 -0.000000
35 Au 1 5.539488 5.539488 -0.078976 0.000000
36 Au 1 5.512211 5.512211 -0.024422 -0.000000
37 Au 1 5.493186 5.493186 0.013628 0.000000
38 Au 1 5.466766 5.466766 0.066468 -0.000000
39 Au 1 5.470635 5.470635 0.058730 -0.000000
40 Au 1 5.471712 5.471712 0.056575 -0.000000
41 Au 1 5.480057 5.480057 0.039887 -0.000000
42 Au 1 5.466476 5.466476 0.067049 0.000000
43 Au 1 5.467999 5.467999 0.064002 -0.000000
44 Au 1 5.493527 5.493527 0.012946 -0.000000
45 Au 1 5.537880 5.537880 -0.075760 -0.000000
46 Au 1 5.518534 5.518534 -0.037067 0.000000
47 Au 1 5.478661 5.478661 0.042679 0.000000
48 Au 1 5.532211 5.532211 -0.064421 0.000000
49 Au 1 5.480026 5.480026 0.039947 -0.000000
50 Au 1 5.523310 5.523310 -0.046620 0.000000
51 Au 1 5.498896 5.498896 0.002208 0.000000
52 Au 1 5.566370 5.566370 -0.132740 -0.000000
53 Au 1 5.496591 5.496591 0.006818 -0.000000
54 Au 1 5.540136 5.540136 -0.080272 -0.000000
55 Au 1 5.474277 5.474277 0.051446 0.000000
56 Au 1 5.520002 5.520002 -0.040004 0.000000
57 Au 1 5.479490 5.479490 0.041019 -0.000000
58 Au 1 5.532839 5.532839 -0.065677 0.000000
59 Au 1 5.537281 5.537281 -0.074561 -0.000000
60 Au 1 5.516363 5.516363 -0.032725 -0.000000
61 Au 1 5.488104 5.488104 0.023792 0.000000
62 Au 1 5.455478 5.455478 0.089045 0.000000
63 Au 1 5.462469 5.462469 0.075062 0.000000
64 Au 1 5.471835 5.471835 0.056330 -0.000000
65 Au 1 5.472821 5.472821 0.054359 0.000000
66 Au 1 5.464111 5.464111 0.071778 0.000000
67 Au 1 5.465601 5.465601 0.068798 -0.000000
68 Au 1 5.498885 5.498885 0.002230 0.000000
69 Au 1 5.542336 5.542336 -0.084672 -0.000000
70 Au 1 5.511646 5.511646 -0.023292 -0.000000
71 Au 1 5.473512 5.473512 0.052976 0.000000
72 Au 1 5.520720 5.520720 -0.041439 -0.000000
73 Au 1 5.458579 5.458579 0.082842 -0.000000
74 Au 1 5.508931 5.508931 -0.017861 -0.000000
75 Au 1 5.475642 5.475642 0.048716 0.000000
76 Au 1 5.526225 5.526225 -0.052451 0.000000
77 Au 1 5.466428 5.466428 0.067144 0.000000
78 Au 1 5.524037 5.524037 -0.048074 0.000000
79 Au 1 5.464695 5.464695 0.070610 0.000000
80 Au 1 5.514527 5.514527 -0.029053 -0.000000
81 Au 1 5.487271 5.487271 0.025458 0.000000
82 Au 1 5.525013 5.525013 -0.050027 0.000000
83 Au 1 5.528202 5.528202 -0.056404 -0.000000
84 Au 1 5.518180 5.518180 -0.036360 -0.000000
85 Au 1 5.510409 5.510409 -0.020818 -0.000000
86 Au 1 5.504127 5.504127 -0.008255 -0.000000
87 Au 1 5.511673 5.511673 -0.023345 0.000000
88 Au 1 5.510149 5.510149 -0.020299 -0.000000
89 Au 1 5.523302 5.523302 -0.046604 -0.000000
90 Au 1 5.532869 5.532869 -0.065738 0.000000
91 Au 1 5.522589 5.522589 -0.045177 -0.000000
92 Au 1 5.535424 5.535424 -0.070848 0.000000
93 Au 1 5.531657 5.531657 -0.063314 -0.000000
94 Au 1 5.525486 5.525486 -0.050972 -0.000000
95 Au 1 5.529720 5.529720 -0.059440 0.000000
96 Au 1 5.519296 5.519296 -0.038591 -0.000000
97 Au 1 5.504217 5.504217 -0.008434 -0.000000
98 Au 1 5.481359 5.481359 0.037282 0.000000
99 Au 1 5.481806 5.481806 0.036389 -0.000000
100 Au 1 5.504870 5.504870 -0.009740 0.000000
101 Au 1 5.503659 5.503659 -0.007317 0.000000
102 Au 1 5.473072 5.473072 0.053855 0.000000
103 Au 1 5.479033 5.479033 0.041934 0.000000
104 Au 1 5.446861 5.446861 0.106278 -0.000000
105 Au 1 5.478272 5.478272 0.043457 0.000000
106 Au 1 5.445044 5.445044 0.109913 0.000000
107 Au 1 5.510021 5.510021 -0.020042 0.000000
108 Au 1 5.476026 5.476026 0.047949 -0.000000
109 Au 1 5.478620 5.478620 0.042761 -0.000000
110 Au 1 5.480855 5.480855 0.038291 0.000000
111 Au 1 5.450377 5.450377 0.099246 -0.000000
112 Au 1 5.461932 5.461932 0.076136 -0.000000
113 Au 1 5.457035 5.457035 0.085931 0.000000
114 Au 1 5.451988 5.451988 0.096023 0.000000
115 Au 1 5.474112 5.474112 0.051775 -0.000000
116 Au 1 5.484999 5.484999 0.030002 -0.000000
117 Au 1 5.486299 5.486299 0.027401 -0.000000
118 Au 1 5.512740 5.512740 -0.025480 -0.000000
119 Au 1 5.450603 5.450603 0.098795 0.000000
120 Au 1 5.479746 5.479746 0.040507 -0.000000
121 Au 1 5.450779 5.450779 0.098443 -0.000000
122 Au 1 5.478427 5.478427 0.043146 0.000000
123 Au 1 5.477426 5.477426 0.045147 0.000000
124 Au 1 5.502874 5.502874 -0.005749 -0.000000
125 Au 1 5.491116 5.491116 0.017768 -0.000000
126 Au 1 5.469916 5.469916 0.060169 -0.000000
127 Au 1 5.463615 5.463615 0.072770 -0.000000
128 Au 1 5.489587 5.489587 0.020827 -0.000000
129 Au 1 5.513283 5.513283 -0.026567 0.000000
130 Au 1 5.503232 5.503232 -0.006464 0.000000
131 Au 1 5.498543 5.498543 0.002914 0.000000
132 Au 1 5.503864 5.503864 -0.007729 -0.000000
133 Au 1 5.510857 5.510857 -0.021713 -0.000000
134 Au 1 5.536572 5.536572 -0.073144 0.000000
135 Au 1 5.529763 5.529763 -0.059525 -0.000000
136 Au 1 5.520900 5.520900 -0.041799 -0.000000
137 Au 1 5.538970 5.538970 -0.077939 -0.000000
138 Au 1 5.508185 5.508185 -0.016369 0.000000
139 Au 1 5.558126 5.558126 -0.116251 -0.000000
140 Au 1 5.497994 5.497994 0.004013 -0.000000
141 Au 1 5.503342 5.503342 -0.006685 -0.000000
142 Au 1 5.538663 5.538663 -0.077327 0.000000
143 Au 1 5.515693 5.515693 -0.031386 -0.000000
144 Au 1 5.528729 5.528729 -0.057457 0.000000
145 Au 1 5.535098 5.535098 -0.070196 -0.000000
146 Au 1 5.512287 5.512287 -0.024573 0.000000
147 Au 1 5.542417 5.542417 -0.084833 -0.000000
148 Au 1 5.501731 5.501731 -0.003461 -0.000000
149 Au 1 5.499158 5.499158 0.001685 -0.000000
150 Au 1 5.553410 5.553410 -0.106820 -0.000000
151 Au 1 5.513397 5.513397 -0.026794 -0.000000
152 Au 1 5.532077 5.532077 -0.064154 -0.000000
153 Au 1 5.526372 5.526372 -0.052744 0.000000
154 Au 1 5.524462 5.524462 -0.048923 0.000000
155 Au 1 5.538678 5.538678 -0.077355 0.000000
156 Au 1 5.510589 5.510589 -0.021179 -0.000000
157 Au 1 5.507563 5.507563 -0.015125 0.000000
158 Au 1 5.502139 5.502139 -0.004279 -0.000000
159 Au 1 5.510749 5.510749 -0.021497 0.000000
160 Au 1 5.518006 5.518006 -0.036012 0.000000
161 C 2 1.996252 1.996252 0.007497 -0.000000
162 C 2 1.997336 1.997336 0.005328 0.000000
163 C 2 1.999075 1.999075 0.001849 0.000000
164 C 2 2.000280 2.000280 -0.000561 -0.000000
165 C 2 1.998450 1.998450 0.003099 0.000000
166 C 2 2.000047 2.000047 -0.000094 0.000000
167 C 2 1.995027 1.995027 0.009946 -0.000000
168 C 2 1.994155 1.994155 0.011690 0.000000
169 C 2 1.999775 1.999775 0.000449 0.000000
170 C 2 2.000435 2.000435 -0.000869 -0.000000
171 C 2 1.996120 1.996120 0.007760 -0.000000
172 C 2 1.998320 1.998320 0.003360 0.000000
173 C 2 2.000089 2.000089 -0.000179 -0.000000
174 C 2 2.002094 2.002094 -0.004188 -0.000000
175 C 2 2.002241 2.002241 -0.004483 0.000000
176 C 2 1.999733 1.999733 0.000534 -0.000000
177 C 2 1.997261 1.997261 0.005477 0.000000
178 C 2 1.994357 1.994357 0.011286 -0.000000
179 C 2 1.995355 1.995355 0.009291 0.000000
180 C 2 1.994767 1.994767 0.010467 -0.000000
181 C 2 1.986046 1.986046 0.027907 -0.000000
182 C 2 1.997842 1.997842 0.004316 -0.000000
183 C 2 1.997542 1.997542 0.004916 0.000000
184 C 2 1.993381 1.993381 0.013239 -0.000000
185 C 2 1.999971 1.999971 0.000059 -0.000000
186 C 2 2.000845 2.000845 -0.001690 0.000000
187 C 2 2.002824 2.002824 -0.005647 0.000000
188 C 2 2.003528 2.003528 -0.007056 -0.000000
189 C 2 1.997998 1.997998 0.004004 -0.000000
190 C 2 2.001090 2.001090 -0.002181 0.000000
191 C 2 2.012576 2.012576 -0.025152 0.000000
192 C 2 1.988666 1.988666 0.022668 -0.000000
193 C 2 1.996829 1.996829 0.006342 -0.000000
194 C 2 1.998182 1.998182 0.003635 0.000000
195 C 2 2.000830 2.000830 -0.001659 -0.000000
196 C 2 2.003373 2.003373 -0.006747 0.000000
197 C 2 2.004585 2.004585 -0.009169 0.000000
198 C 2 2.003143 2.003143 -0.006286 0.000000
199 C 2 1.996480 1.996480 0.007040 -0.000000
200 C 2 1.999578 1.999578 0.000844 0.000000
201 C 2 1.995602 1.995602 0.008797 -0.000000
202 C 2 1.995780 1.995780 0.008441 -0.000000
203 C 2 1.980868 1.980868 0.038264 0.000000
204 C 2 1.994412 1.994412 0.011175 -0.000000
205 C 2 1.984292 1.984292 0.031415 0.000000
206 C 2 2.003496 2.003496 -0.006992 -0.000000
207 C 2 2.000640 2.000640 -0.001280 -0.000000
208 C 2 2.003381 2.003381 -0.006762 -0.000000
209 C 2 1.999998 1.999998 0.000004 -0.000000
210 C 2 2.001584 2.001584 -0.003167 -0.000000
211 C 2 1.981773 1.981773 0.036453 0.000000
212 C 2 2.033672 2.033672 -0.067345 -0.000000
213 C 2 1.987225 1.987225 0.025550 0.000000
214 C 2 2.002003 2.002003 -0.004006 -0.000000
215 C 2 1.998916 1.998916 0.002167 0.000000
216 C 2 2.025868 2.025868 -0.051736 0.000000
217 C 2 1.991955 1.991955 0.016089 0.000000
218 C 2 1.991205 1.991205 0.017590 -0.000000
219 C 2 2.022183 2.022183 -0.044367 -0.000000
220 C 2 1.958961 1.958961 0.082077 -0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.512 5.512 -0.000 -0.025
2 Au 1 11.000 5.512 5.512 0.000 -0.025
3 Au 1 11.000 5.514 5.514 -0.000 -0.027
4 Au 1 11.000 5.521 5.521 -0.000 -0.043
5 Au 1 11.000 5.508 5.508 -0.000 -0.017
6 Au 1 11.000 5.506 5.506 -0.000 -0.013
7 Au 1 11.000 5.505 5.505 0.000 -0.010
8 Au 1 11.000 5.509 5.509 -0.000 -0.019
9 Au 1 11.000 5.505 5.505 0.000 -0.009
10 Au 1 11.000 5.507 5.507 0.000 -0.015
11 Au 1 11.000 5.499 5.499 0.000 0.002
12 Au 1 11.000 5.512 5.512 -0.000 -0.025
13 Au 1 11.000 5.512 5.512 -0.000 -0.023
14 Au 1 11.000 5.494 5.494 -0.000 0.011
15 Au 1 11.000 5.495 5.495 -0.000 0.011
16 Au 1 11.000 5.501 5.501 -0.000 -0.001
17 Au 1 11.000 5.496 5.496 -0.000 0.009
18 Au 1 11.000 5.498 5.498 -0.000 0.004
19 Au 1 11.000 5.489 5.489 -0.000 0.022
20 Au 1 11.000 5.512 5.512 -0.000 -0.023
21 Au 1 11.000 5.505 5.505 -0.000 -0.010
22 Au 1 11.000 5.505 5.505 -0.000 -0.010
23 Au 1 11.000 5.477 5.477 -0.000 0.046
24 Au 1 11.000 5.513 5.513 0.000 -0.027
25 Au 1 11.000 5.485 5.485 -0.000 0.030
26 Au 1 11.000 5.513 5.513 -0.000 -0.026
27 Au 1 11.000 5.483 5.483 0.000 0.034
28 Au 1 11.000 5.550 5.550 -0.000 -0.100
29 Au 1 11.000 5.489 5.489 -0.000 0.023
30 Au 1 11.000 5.518 5.518 -0.000 -0.035
31 Au 1 11.000 5.482 5.482 -0.000 0.035
32 Au 1 11.000 5.525 5.525 -0.000 -0.051
33 Au 1 11.000 5.483 5.483 0.000 0.035
34 Au 1 11.000 5.504 5.504 0.000 -0.008
35 Au 1 11.000 5.498 5.498 0.000 0.004
36 Au 1 11.000 5.506 5.506 -0.000 -0.013
37 Au 1 11.000 5.512 5.512 -0.000 -0.023
38 Au 1 11.000 5.497 5.497 -0.000 0.007
39 Au 1 11.000 5.501 5.501 0.000 -0.002
40 Au 1 11.000 5.501 5.501 -0.000 -0.002
41 Au 1 11.000 5.501 5.501 -0.000 -0.003
42 Au 1 11.000 5.501 5.501 -0.000 -0.002
43 Au 1 11.000 5.496 5.496 0.000 0.009
44 Au 1 11.000 5.512 5.512 0.000 -0.025
45 Au 1 11.000 5.502 5.502 -0.000 -0.004
46 Au 1 11.000 5.509 5.509 -0.000 -0.019
47 Au 1 11.000 5.484 5.484 -0.000 0.033
48 Au 1 11.000 5.524 5.524 -0.000 -0.048
49 Au 1 11.000 5.488 5.488 -0.000 0.024
50 Au 1 11.000 5.556 5.556 -0.000 -0.111
51 Au 1 11.000 5.492 5.492 -0.000 0.017
52 Au 1 11.000 5.620 5.620 -0.000 -0.239
53 Au 1 11.000 5.491 5.491 -0.000 0.018
54 Au 1 11.000 5.590 5.590 -0.000 -0.179
55 Au 1 11.000 5.488 5.488 0.000 0.024
56 Au 1 11.000 5.557 5.557 -0.000 -0.113
57 Au 1 11.000 5.483 5.483 -0.000 0.035
58 Au 1 11.000 5.517 5.517 0.000 -0.035
59 Au 1 11.000 5.504 5.504 0.000 -0.007
60 Au 1 11.000 5.509 5.509 -0.000 -0.018
61 Au 1 11.000 5.512 5.512 0.000 -0.024
62 Au 1 11.000 5.492 5.492 -0.000 0.016
63 Au 1 11.000 5.498 5.498 -0.000 0.004
64 Au 1 11.000 5.497 5.497 0.000 0.006
65 Au 1 11.000 5.501 5.501 0.000 -0.001
66 Au 1 11.000 5.496 5.496 0.000 0.008
67 Au 1 11.000 5.494 5.494 -0.000 0.011
68 Au 1 11.000 5.512 5.512 -0.000 -0.024
69 Au 1 11.000 5.500 5.500 0.000 0.001
70 Au 1 11.000 5.505 5.505 -0.000 -0.011
71 Au 1 11.000 5.481 5.481 0.000 0.038
72 Au 1 11.000 5.506 5.506 0.000 -0.013
73 Au 1 11.000 5.483 5.483 0.000 0.035
74 Au 1 11.000 5.536 5.536 -0.000 -0.072
75 Au 1 11.000 5.488 5.488 -0.000 0.024
76 Au 1 11.000 5.525 5.525 0.000 -0.051
77 Au 1 11.000 5.484 5.484 0.000 0.031
78 Au 1 11.000 5.563 5.563 -0.000 -0.126
79 Au 1 11.000 5.484 5.484 0.000 0.032
80 Au 1 11.000 5.516 5.516 0.000 -0.033
81 Au 1 11.000 5.478 5.478 0.000 0.044
82 Au 1 11.000 5.513 5.513 -0.000 -0.027
83 Au 1 11.000 5.505 5.505 -0.000 -0.009
84 Au 1 11.000 5.507 5.507 -0.000 -0.014
85 Au 1 11.000 5.516 5.516 -0.000 -0.031
86 Au 1 11.000 5.506 5.506 0.000 -0.012
87 Au 1 11.000 5.507 5.507 -0.000 -0.014
88 Au 1 11.000 5.503 5.503 -0.000 -0.006
89 Au 1 11.000 5.514 5.514 -0.000 -0.027
90 Au 1 11.000 5.504 5.504 -0.000 -0.008
91 Au 1 11.000 5.504 5.504 -0.000 -0.009
92 Au 1 11.000 5.507 5.507 0.000 -0.014
93 Au 1 11.000 5.508 5.508 0.000 -0.015
94 Au 1 11.000 5.511 5.511 -0.000 -0.022
95 Au 1 11.000 5.504 5.504 -0.000 -0.007
96 Au 1 11.000 5.514 5.514 -0.000 -0.028
97 Au 1 11.000 5.512 5.512 -0.000 -0.024
98 Au 1 11.000 5.511 5.511 0.000 -0.022
99 Au 1 11.000 5.509 5.509 -0.000 -0.018
100 Au 1 11.000 5.520 5.520 -0.000 -0.040
101 Au 1 11.000 5.512 5.512 -0.000 -0.024
102 Au 1 11.000 5.489 5.489 -0.000 0.021
103 Au 1 11.000 5.489 5.489 0.000 0.022
104 Au 1 11.000 5.493 5.493 -0.000 0.013
105 Au 1 11.000 5.490 5.490 -0.000 0.020
106 Au 1 11.000 5.490 5.490 0.000 0.020
107 Au 1 11.000 5.487 5.487 0.000 0.026
108 Au 1 11.000 5.509 5.509 -0.000 -0.018
109 Au 1 11.000 5.510 5.510 0.000 -0.021
110 Au 1 11.000 5.491 5.491 0.000 0.019
111 Au 1 11.000 5.492 5.492 0.000 0.015
112 Au 1 11.000 5.497 5.497 -0.000 0.005
113 Au 1 11.000 5.499 5.499 0.000 0.003
114 Au 1 11.000 5.492 5.492 0.000 0.017
115 Au 1 11.000 5.491 5.491 -0.000 0.019
116 Au 1 11.000 5.510 5.510 -0.000 -0.019
117 Au 1 11.000 5.508 5.508 -0.000 -0.015
118 Au 1 11.000 5.487 5.487 -0.000 0.027
119 Au 1 11.000 5.491 5.491 0.000 0.019
120 Au 1 11.000 5.492 5.492 0.000 0.017
121 Au 1 11.000 5.493 5.493 0.000 0.014
122 Au 1 11.000 5.488 5.488 0.000 0.023
123 Au 1 11.000 5.490 5.490 -0.000 0.021
124 Au 1 11.000 5.511 5.511 -0.000 -0.023
125 Au 1 11.000 5.520 5.520 -0.000 -0.041
126 Au 1 11.000 5.510 5.510 0.000 -0.020
127 Au 1 11.000 5.513 5.513 0.000 -0.025
128 Au 1 11.000 5.513 5.513 -0.000 -0.026
129 Au 1 11.000 5.501 5.501 -0.000 -0.003
130 Au 1 11.000 5.501 5.501 0.000 -0.002
131 Au 1 11.000 5.502 5.502 0.000 -0.004
132 Au 1 11.000 5.508 5.508 -0.000 -0.015
133 Au 1 11.000 5.501 5.501 -0.000 -0.001
134 Au 1 11.000 5.488 5.488 -0.000 0.024
135 Au 1 11.000 5.487 5.487 0.000 0.027
136 Au 1 11.000 5.497 5.497 -0.000 0.007
137 Au 1 11.000 5.488 5.488 0.000 0.025
138 Au 1 11.000 5.490 5.490 0.000 0.020
139 Au 1 11.000 5.483 5.483 -0.000 0.034
140 Au 1 11.000 5.503 5.503 -0.000 -0.005
141 Au 1 11.000 5.502 5.502 -0.000 -0.004
142 Au 1 11.000 5.489 5.489 -0.000 0.022
143 Au 1 11.000 5.497 5.497 -0.000 0.006
144 Au 1 11.000 5.508 5.508 -0.000 -0.015
145 Au 1 11.000 5.507 5.507 0.000 -0.014
146 Au 1 11.000 5.496 5.496 -0.000 0.007
147 Au 1 11.000 5.488 5.488 0.000 0.023
148 Au 1 11.000 5.502 5.502 -0.000 -0.004
149 Au 1 11.000 5.501 5.501 -0.000 -0.002
150 Au 1 11.000 5.484 5.484 -0.000 0.033
151 Au 1 11.000 5.494 5.494 -0.000 0.013
152 Au 1 11.000 5.491 5.491 -0.000 0.019
153 Au 1 11.000 5.499 5.499 -0.000 0.002
154 Au 1 11.000 5.489 5.489 0.000 0.022
155 Au 1 11.000 5.488 5.488 -0.000 0.023
156 Au 1 11.000 5.500 5.500 -0.000 0.000
157 Au 1 11.000 5.507 5.507 -0.000 -0.013
158 Au 1 11.000 5.501 5.501 -0.000 -0.002
159 Au 1 11.000 5.503 5.503 0.000 -0.005
160 Au 1 11.000 5.501 5.501 -0.000 -0.002
161 C 2 4.000 1.997 1.997 0.000 0.005
162 C 2 4.000 1.997 1.997 0.000 0.005
163 C 2 4.000 1.999 1.999 0.000 0.002
164 C 2 4.000 2.000 2.000 -0.000 -0.000
165 C 2 4.000 1.999 1.999 0.000 0.002
166 C 2 4.000 2.000 2.000 0.000 0.001
167 C 2 4.000 1.988 1.988 -0.000 0.024
168 C 2 4.000 1.990 1.990 0.000 0.019
169 C 2 4.000 2.000 2.000 -0.000 0.000
170 C 2 4.000 2.000 2.000 -0.000 0.000
171 C 2 4.000 1.996 1.996 -0.000 0.009
172 C 2 4.000 1.999 1.999 -0.000 0.003
173 C 2 4.000 1.999 1.999 -0.000 0.001
174 C 2 4.000 2.000 2.000 0.000 0.000
175 C 2 4.000 2.000 2.000 -0.000 -0.000
176 C 2 4.000 2.000 2.000 0.000 0.000
177 C 2 4.000 1.998 1.998 0.000 0.004
178 C 2 4.000 1.992 1.992 -0.000 0.016
179 C 2 4.000 1.959 1.959 0.000 0.081
180 C 2 4.000 1.959 1.959 -0.000 0.081
181 C 2 4.000 1.944 1.944 -0.000 0.113
182 C 2 4.000 1.976 1.976 0.000 0.048
183 C 2 4.000 1.951 1.951 -0.000 0.098
184 C 2 4.000 1.986 1.986 -0.000 0.027
185 C 2 4.000 2.000 2.000 -0.000 0.000
186 C 2 4.000 2.000 2.000 -0.000 -0.001
187 C 2 4.000 1.993 1.993 -0.000 0.015
188 C 2 4.000 1.995 1.995 -0.000 0.011
189 C 2 4.000 2.001 2.001 -0.000 -0.002
190 C 2 4.000 1.998 1.998 0.000 0.004
191 C 2 4.000 1.912 1.912 -0.000 0.176
192 C 2 4.000 1.941 1.941 -0.000 0.117
193 C 2 4.000 1.995 1.995 -0.000 0.010
194 C 2 4.000 1.998 1.998 0.000 0.004
195 C 2 4.000 1.999 1.999 -0.000 0.001
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.000 2.000 -0.000 -0.001
198 C 2 4.000 1.996 1.996 0.000 0.008
199 C 2 4.000 1.990 1.990 -0.000 0.019
200 C 2 4.000 2.000 2.000 -0.000 -0.000
201 C 2 4.000 1.974 1.974 0.000 0.053
202 C 2 4.000 1.991 1.991 -0.000 0.018
203 C 2 4.000 1.984 1.984 -0.000 0.033
204 C 2 4.000 1.980 1.980 -0.000 0.040
205 C 2 4.000 1.993 1.993 -0.000 0.015
206 C 2 4.000 2.011 2.011 -0.000 -0.023
207 C 2 4.000 1.999 1.999 -0.000 0.001
208 C 2 4.000 1.996 1.996 -0.000 0.007
209 C 2 4.000 2.000 2.000 -0.000 0.001
210 C 2 4.000 2.001 2.001 -0.000 -0.002
211 C 2 4.000 1.978 1.978 -0.000 0.044
212 C 2 4.000 2.003 2.003 -0.000 -0.007
213 C 2 4.000 1.995 1.995 -0.000 0.010
214 C 2 4.000 2.003 2.003 -0.000 -0.006
215 C 2 4.000 2.001 2.001 -0.000 -0.001
216 C 2 4.000 2.005 2.005 -0.000 -0.010
217 C 2 4.000 2.000 2.000 0.000 -0.000
218 C 2 4.000 1.999 1.999 -0.000 0.002
219 C 2 4.000 2.003 2.003 0.000 -0.006
220 C 2 4.000 1.979 1.979 -0.000 0.043
Total Charge 0.018
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5654.656607672515747
-------- Informations at step = 3 ------------
Optimization Method = BFGS
Total Energy = -5654.6566076725
Real energy change = -0.6173233685
Predicted change in energy = -0.6821938308
Scaling factor = 0.6984020266
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1941.393
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0922698302
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.1401890216
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0157985796
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 4
--------------------------
Step is scaled; Scaling factor = 0.58991
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 2
B(1) = 2.800000
B(2) = -2.800000
B(3) = 1.200000
B(4) = -0.200000
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.2 0.25584437 -5653.9326455889 -5.65E+03
2 Broy./Diag. 0.40E+00 34.6 0.05600850 -5647.1335468910 6.80E+00
3 Broy./Diag. 0.40E+00 35.0 0.02476461 -5655.1414221841 -8.01E+00
4 Broy./Diag. 0.40E+00 35.1 0.01149052 -5654.0039460391 1.14E+00
5 Broy./Diag. 0.40E+00 35.3 0.01245264 -5655.0587126905 -1.05E+00
6 Broy./Diag. 0.40E+00 35.5 0.01204685 -5655.1029661781 -4.43E-02
7 Broy./Diag. 0.40E+00 35.8 0.00303761 -5654.9433422589 1.60E-01
8 Broy./Diag. 0.40E+00 36.1 0.00094292 -5654.8921816232 5.12E-02
9 Broy./Diag. 0.40E+00 36.6 0.00063178 -5654.8801378108 1.20E-02
10 Broy./Diag. 0.40E+00 37.0 0.00050935 -5654.8870374274 -6.90E-03
11 Broy./Diag. 0.40E+00 36.9 0.00053700 -5654.9036058732 -1.66E-02
12 Broy./Diag. 0.40E+00 37.0 0.00046595 -5654.9282871111 -2.47E-02
13 Broy./Diag. 0.40E+00 37.0 0.00029453 -5654.9395550480 -1.13E-02
14 Broy./Diag. 0.40E+00 37.0 0.00016200 -5654.9439374644 -4.38E-03
15 Broy./Diag. 0.40E+00 37.0 0.00011265 -5654.9461656176 -2.23E-03
16 Broy./Diag. 0.40E+00 37.0 0.00006298 -5654.9468086984 -6.43E-04
17 Broy./Diag. 0.40E+00 37.0 0.00004302 -5654.9492624349 -2.45E-03
18 Broy./Diag. 0.40E+00 37.1 0.00005163 -5654.9533603181 -4.10E-03
19 Broy./Diag. 0.40E+00 36.9 0.00006650 -5654.9545165667 -1.16E-03
20 Broy./Diag. 0.40E+00 37.0 0.00004838 -5654.9549079871 -3.91E-04
21 Broy./Diag. 0.40E+00 36.9 0.00002809 -5654.9548910481 1.69E-05
22 Broy./Diag. 0.40E+00 36.9 0.00004304 -5654.9548554555 3.56E-05
23 Broy./Diag. 0.40E+00 37.0 0.00003107 -5654.9545254735 3.30E-04
24 Broy./Diag. 0.40E+00 36.8 0.00001266 -5654.9545130872 1.24E-05
25 Broy./Diag. 0.40E+00 36.9 0.00001180 -5654.9548458388 -3.33E-04
26 Broy./Diag. 0.40E+00 36.9 0.00000860 -5654.9549761991 -1.30E-04
27 Broy./Diag. 0.40E+00 36.8 0.00000539 -5654.9549860675 -9.87E-06
28 Broy./Diag. 0.40E+00 36.8 0.00000653 -5654.9549628428 2.32E-05
29 Broy./Diag. 0.40E+00 36.8 0.00000664 -5654.9548480804 1.15E-04
30 Broy./Diag. 0.40E+00 36.8 0.00000520 -5654.9547112893 1.37E-04
31 Broy./Diag. 0.40E+00 36.8 0.00000399 -5654.9546312498 8.00E-05
32 Broy./Diag. 0.40E+00 36.8 0.00000342 -5654.9546364066 -5.16E-06
33 Broy./Diag. 0.40E+00 36.8 0.00000447 -5654.9546114486 2.50E-05
34 Broy./Diag. 0.40E+00 36.8 0.00000337 -5654.9545862248 2.52E-05
35 Broy./Diag. 0.40E+00 36.8 0.00000229 -5654.9545812318 4.99E-06
36 Broy./Diag. 0.40E+00 36.8 0.00000169 -5654.9545539728 2.73E-05
37 Broy./Diag. 0.40E+00 36.9 0.00000100 -5654.9545144712 3.95E-05
38 Broy./Diag. 0.40E+00 36.9 0.00000096 -5654.9544849651 2.95E-05
39 Broy./Diag. 0.40E+00 36.9 0.00000112 -5654.9544697546 1.52E-05
40 Broy./Diag. 0.40E+00 37.2 0.00000123 -5654.9544520345 1.77E-05
41 Broy./Diag. 0.40E+00 37.1 0.00000076 -5654.9544350391 1.70E-05
42 Broy./Diag. 0.40E+00 37.2 0.00000056 -5654.9544339396 1.10E-06
43 Broy./Diag. 0.40E+00 37.3 0.00000072 -5654.9544258194 8.12E-06
44 Broy./Diag. 0.40E+00 37.2 0.00000070 -5654.9544167950 9.02E-06
45 Broy./Diag. 0.40E+00 37.3 0.00000046 -5654.9544129776 3.82E-06
46 Broy./Diag. 0.40E+00 37.3 0.00000042 -5654.9544102726 2.71E-06
47 Broy./Diag. 0.40E+00 37.2 0.00000023 -5654.9544066047 3.67E-06
48 Broy./Diag. 0.40E+00 37.2 0.00000015 -5654.9544046415 1.96E-06
49 Broy./Diag. 0.40E+00 37.2 0.00000020 -5654.9544049068 -2.65E-07
50 Broy./Diag. 0.40E+00 37.3 0.00000022 -5654.9544045660 3.41E-07
51 Broy./Diag. 0.40E+00 37.3 0.00000015 -5654.9544036560 9.10E-07
52 Broy./Diag. 0.40E+00 37.3 0.00000011 -5654.9544049782 -1.32E-06
53 Broy./Diag. 0.40E+00 37.3 0.00000013 -5654.9544054035 -4.25E-07
54 Broy./Diag. 0.40E+00 37.2 0.00000014 -5654.9544055665 -1.63E-07
55 Broy./Diag. 0.40E+00 37.2 0.00000009 -5654.9544061903 -6.24E-07
*** SCF run converged in 55 steps ***
Electronic density on regular grids: -1999.9999999977 0.0000000023
Core density on regular grids: 1999.9999996918 -0.0000003082
Total charge density on r-space grids: -0.0000003059
Total charge density g-space grids: -0.0000003059
Overlap energy of the core charge distribution: 0.00607213925188
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3226.01220153459690
Hartree energy: 2126.98923739758675
Exchange-correlation energy: -947.27802960291388
Dispersion energy: -4.04472179557652
Electronic entropic energy: -0.00450594820781
Fermi energy: -0.09809845185758
Total energy: -5654.95440619034798
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.500413 5.500413 -0.000827 -0.000000
2 Au 1 5.502547 5.502547 -0.005095 -0.000000
3 Au 1 5.497199 5.497199 0.005603 -0.000000
4 Au 1 5.509340 5.509340 -0.018679 -0.000000
5 Au 1 5.523639 5.523639 -0.047277 -0.000000
6 Au 1 5.520687 5.520687 -0.041374 0.000000
7 Au 1 5.533012 5.533012 -0.066024 0.000000
8 Au 1 5.521611 5.521611 -0.043221 -0.000000
9 Au 1 5.540147 5.540147 -0.080295 -0.000000
10 Au 1 5.516529 5.516529 -0.033057 0.000000
11 Au 1 5.543807 5.543807 -0.087614 -0.000000
12 Au 1 5.512391 5.512391 -0.024783 0.000000
13 Au 1 5.499524 5.499524 0.000952 -0.000000
14 Au 1 5.465039 5.465039 0.069922 -0.000000
15 Au 1 5.466508 5.466508 0.066983 0.000000
16 Au 1 5.477414 5.477414 0.045172 -0.000000
17 Au 1 5.470610 5.470610 0.058780 -0.000000
18 Au 1 5.477146 5.477146 0.045708 0.000000
19 Au 1 5.458969 5.458969 0.082062 0.000000
20 Au 1 5.498266 5.498266 0.003469 -0.000000
21 Au 1 5.534002 5.534002 -0.068003 -0.000000
22 Au 1 5.518573 5.518573 -0.037147 0.000000
23 Au 1 5.484927 5.484927 0.030147 -0.000000
24 Au 1 5.523171 5.523171 -0.046343 0.000000
25 Au 1 5.464847 5.464847 0.070306 0.000000
26 Au 1 5.521813 5.521813 -0.043625 0.000000
27 Au 1 5.472240 5.472240 0.055520 0.000000
28 Au 1 5.527946 5.527946 -0.055893 -0.000000
29 Au 1 5.470481 5.470481 0.059037 0.000000
30 Au 1 5.532486 5.532486 -0.064972 -0.000000
31 Au 1 5.464136 5.464136 0.071728 0.000000
32 Au 1 5.509684 5.509684 -0.019369 -0.000000
33 Au 1 5.463692 5.463692 0.072616 -0.000000
34 Au 1 5.529060 5.529060 -0.058121 0.000000
35 Au 1 5.541228 5.541228 -0.082455 0.000000
36 Au 1 5.515994 5.515994 -0.031989 0.000000
37 Au 1 5.501324 5.501324 -0.002649 -0.000000
38 Au 1 5.468173 5.468173 0.063653 0.000000
39 Au 1 5.475372 5.475372 0.049257 0.000000
40 Au 1 5.475252 5.475252 0.049495 -0.000000
41 Au 1 5.483315 5.483315 0.033371 -0.000000
42 Au 1 5.471788 5.471788 0.056425 0.000000
43 Au 1 5.469612 5.469612 0.060777 -0.000000
44 Au 1 5.501045 5.501045 -0.002090 -0.000000
45 Au 1 5.540547 5.540547 -0.081095 -0.000000
46 Au 1 5.521935 5.521935 -0.043870 -0.000000
47 Au 1 5.470669 5.470669 0.058663 0.000000
48 Au 1 5.532386 5.532386 -0.064771 0.000000
49 Au 1 5.475139 5.475139 0.049722 0.000000
50 Au 1 5.526023 5.526023 -0.052045 -0.000000
51 Au 1 5.494946 5.494946 0.010108 0.000000
52 Au 1 5.572110 5.572110 -0.144221 0.000000
53 Au 1 5.494215 5.494215 0.011571 -0.000000
54 Au 1 5.545952 5.545952 -0.091904 0.000000
55 Au 1 5.468854 5.468854 0.062291 -0.000000
56 Au 1 5.521546 5.521546 -0.043092 -0.000000
57 Au 1 5.474528 5.474528 0.050944 0.000000
58 Au 1 5.533878 5.533878 -0.067757 -0.000000
59 Au 1 5.539246 5.539246 -0.078493 0.000000
60 Au 1 5.519228 5.519228 -0.038456 -0.000000
61 Au 1 5.494432 5.494432 0.011135 0.000000
62 Au 1 5.452730 5.452730 0.094539 -0.000000
63 Au 1 5.468507 5.468507 0.062986 0.000000
64 Au 1 5.476859 5.476859 0.046282 -0.000000
65 Au 1 5.473608 5.473608 0.052783 0.000000
66 Au 1 5.467435 5.467435 0.065131 0.000000
67 Au 1 5.463829 5.463829 0.072341 -0.000000
68 Au 1 5.507244 5.507244 -0.014488 -0.000000
69 Au 1 5.544988 5.544988 -0.089976 -0.000000
70 Au 1 5.515876 5.515876 -0.031753 -0.000000
71 Au 1 5.470074 5.470074 0.059852 -0.000000
72 Au 1 5.522741 5.522741 -0.045481 0.000000
73 Au 1 5.456310 5.456310 0.087380 0.000000
74 Au 1 5.509783 5.509783 -0.019566 0.000000
75 Au 1 5.473708 5.473708 0.052584 0.000000
76 Au 1 5.528708 5.528708 -0.057416 -0.000000
77 Au 1 5.461696 5.461696 0.076607 -0.000000
78 Au 1 5.524222 5.524222 -0.048444 -0.000000
79 Au 1 5.465863 5.465863 0.068275 0.000000
80 Au 1 5.516290 5.516290 -0.032580 -0.000000
81 Au 1 5.483360 5.483360 0.033280 -0.000000
82 Au 1 5.524868 5.524868 -0.049736 0.000000
83 Au 1 5.528712 5.528712 -0.057423 0.000000
84 Au 1 5.521362 5.521362 -0.042723 -0.000000
85 Au 1 5.516063 5.516063 -0.032125 0.000000
86 Au 1 5.507007 5.507007 -0.014015 0.000000
87 Au 1 5.513796 5.513796 -0.027593 0.000000
88 Au 1 5.510303 5.510303 -0.020606 0.000000
89 Au 1 5.522623 5.522623 -0.045247 -0.000000
90 Au 1 5.532112 5.532112 -0.064224 -0.000000
91 Au 1 5.523223 5.523223 -0.046446 -0.000000
92 Au 1 5.539395 5.539395 -0.078791 0.000000
93 Au 1 5.532772 5.532772 -0.065543 -0.000000
94 Au 1 5.529271 5.529271 -0.058543 0.000000
95 Au 1 5.527354 5.527354 -0.054709 0.000000
96 Au 1 5.522061 5.522061 -0.044122 0.000000
97 Au 1 5.501895 5.501895 -0.003790 -0.000000
98 Au 1 5.479426 5.479426 0.041148 -0.000000
99 Au 1 5.480413 5.480413 0.039173 -0.000000
100 Au 1 5.502435 5.502435 -0.004871 -0.000000
101 Au 1 5.501589 5.501589 -0.003179 -0.000000
102 Au 1 5.472753 5.472753 0.054494 0.000000
103 Au 1 5.479467 5.479467 0.041066 0.000000
104 Au 1 5.446577 5.446577 0.106846 -0.000000
105 Au 1 5.476231 5.476231 0.047538 0.000000
106 Au 1 5.446265 5.446265 0.107469 0.000000
107 Au 1 5.507589 5.507589 -0.015178 0.000000
108 Au 1 5.474468 5.474468 0.051063 0.000000
109 Au 1 5.476867 5.476867 0.046267 0.000000
110 Au 1 5.480376 5.480376 0.039248 0.000000
111 Au 1 5.450313 5.450313 0.099374 -0.000000
112 Au 1 5.461767 5.461767 0.076467 0.000000
113 Au 1 5.455494 5.455494 0.089013 -0.000000
114 Au 1 5.453176 5.453176 0.093648 -0.000000
115 Au 1 5.471823 5.471823 0.056354 -0.000000
116 Au 1 5.484157 5.484157 0.031687 -0.000000
117 Au 1 5.485278 5.485278 0.029444 -0.000000
118 Au 1 5.512495 5.512495 -0.024990 0.000000
119 Au 1 5.451448 5.451448 0.097104 -0.000000
120 Au 1 5.480092 5.480092 0.039816 -0.000000
121 Au 1 5.449725 5.449725 0.100549 0.000000
122 Au 1 5.480792 5.480792 0.038416 -0.000000
123 Au 1 5.475985 5.475985 0.048030 -0.000000
124 Au 1 5.500946 5.500946 -0.001891 -0.000000
125 Au 1 5.488638 5.488638 0.022723 -0.000000
126 Au 1 5.468509 5.468509 0.062983 -0.000000
127 Au 1 5.462014 5.462014 0.075972 -0.000000
128 Au 1 5.486464 5.486464 0.027073 -0.000000
129 Au 1 5.510988 5.510988 -0.021976 0.000000
130 Au 1 5.500174 5.500174 -0.000348 0.000000
131 Au 1 5.495555 5.495555 0.008890 0.000000
132 Au 1 5.501030 5.501030 -0.002059 -0.000000
133 Au 1 5.508518 5.508518 -0.017035 0.000000
134 Au 1 5.534527 5.534527 -0.069055 -0.000000
135 Au 1 5.526765 5.526765 -0.053531 -0.000000
136 Au 1 5.518198 5.518198 -0.036395 0.000000
137 Au 1 5.535938 5.535938 -0.071876 -0.000000
138 Au 1 5.505650 5.505650 -0.011299 0.000000
139 Au 1 5.556337 5.556337 -0.112674 0.000000
140 Au 1 5.495598 5.495598 0.008803 -0.000000
141 Au 1 5.500623 5.500623 -0.001245 -0.000000
142 Au 1 5.535354 5.535354 -0.070708 -0.000000
143 Au 1 5.511901 5.511901 -0.023802 0.000000
144 Au 1 5.524773 5.524773 -0.049546 0.000000
145 Au 1 5.531678 5.531678 -0.063356 0.000000
146 Au 1 5.508549 5.508549 -0.017099 -0.000000
147 Au 1 5.539734 5.539734 -0.079467 0.000000
148 Au 1 5.498379 5.498379 0.003243 -0.000000
149 Au 1 5.496443 5.496443 0.007113 -0.000000
150 Au 1 5.549765 5.549765 -0.099530 0.000000
151 Au 1 5.510445 5.510445 -0.020891 -0.000000
152 Au 1 5.527529 5.527529 -0.055058 -0.000000
153 Au 1 5.523562 5.523562 -0.047124 0.000000
154 Au 1 5.519739 5.519739 -0.039478 0.000000
155 Au 1 5.536436 5.536436 -0.072872 -0.000000
156 Au 1 5.507793 5.507793 -0.015586 -0.000000
157 Au 1 5.505945 5.505945 -0.011890 -0.000000
158 Au 1 5.500911 5.500911 -0.001823 0.000000
159 Au 1 5.510071 5.510071 -0.020142 0.000000
160 Au 1 5.517752 5.517752 -0.035505 0.000000
161 C 2 1.996543 1.996543 0.006914 -0.000000
162 C 2 1.996699 1.996699 0.006602 -0.000000
163 C 2 1.998880 1.998880 0.002241 0.000000
164 C 2 1.999996 1.999996 0.000008 -0.000000
165 C 2 1.998952 1.998952 0.002097 0.000000
166 C 2 1.999341 1.999341 0.001318 0.000000
167 C 2 1.994240 1.994240 0.011520 0.000000
168 C 2 1.994209 1.994209 0.011583 -0.000000
169 C 2 1.999962 1.999962 0.000077 0.000000
170 C 2 2.000328 2.000328 -0.000655 -0.000000
171 C 2 1.995671 1.995671 0.008658 0.000000
172 C 2 1.998164 1.998164 0.003672 0.000000
173 C 2 2.000125 2.000125 -0.000250 -0.000000
174 C 2 2.002008 2.002008 -0.004017 -0.000000
175 C 2 2.002331 2.002331 -0.004662 -0.000000
176 C 2 1.998669 1.998669 0.002663 0.000000
177 C 2 1.997990 1.997990 0.004020 -0.000000
178 C 2 1.995102 1.995102 0.009797 -0.000000
179 C 2 1.994380 1.994380 0.011241 -0.000000
180 C 2 1.994542 1.994542 0.010915 0.000000
181 C 2 1.987284 1.987284 0.025432 -0.000000
182 C 2 1.999054 1.999054 0.001893 0.000000
183 C 2 1.997656 1.997656 0.004687 -0.000000
184 C 2 1.993891 1.993891 0.012218 -0.000000
185 C 2 1.999532 1.999532 0.000937 -0.000000
186 C 2 2.000261 2.000261 -0.000522 0.000000
187 C 2 2.003274 2.003274 -0.006548 0.000000
188 C 2 2.003716 2.003716 -0.007433 -0.000000
189 C 2 2.001218 2.001218 -0.002435 0.000000
190 C 2 2.001673 2.001673 -0.003346 0.000000
191 C 2 2.015456 2.015456 -0.030912 -0.000000
192 C 2 1.986065 1.986065 0.027870 0.000000
193 C 2 1.997444 1.997444 0.005111 0.000000
194 C 2 1.998462 1.998462 0.003076 -0.000000
195 C 2 2.001367 2.001367 -0.002734 0.000000
196 C 2 2.004402 2.004402 -0.008805 -0.000000
197 C 2 2.001642 2.001642 -0.003285 -0.000000
198 C 2 2.002239 2.002239 -0.004478 0.000000
199 C 2 1.988155 1.988155 0.023690 -0.000000
200 C 2 1.991929 1.991929 0.016143 0.000000
201 C 2 1.995477 1.995477 0.009046 -0.000000
202 C 2 1.994828 1.994828 0.010344 -0.000000
203 C 2 2.006496 2.006496 -0.012992 0.000000
204 C 2 1.980232 1.980232 0.039535 -0.000000
205 C 2 2.009769 2.009769 -0.019538 -0.000000
206 C 2 1.990580 1.990580 0.018841 0.000000
207 C 2 2.000651 2.000651 -0.001302 0.000000
208 C 2 2.002369 2.002369 -0.004738 0.000000
209 C 2 1.998845 1.998845 0.002311 0.000000
210 C 2 2.000198 2.000198 -0.000397 -0.000000
211 C 2 2.001236 2.001236 -0.002471 0.000000
212 C 2 1.987501 1.987501 0.024999 -0.000000
213 C 2 2.007254 2.007254 -0.014509 -0.000000
214 C 2 1.997150 1.997150 0.005700 -0.000000
215 C 2 1.994047 1.994047 0.011906 0.000000
216 C 2 1.992304 1.992304 0.015391 0.000000
217 C 2 2.003731 2.003731 -0.007463 -0.000000
218 C 2 2.002409 2.002409 -0.004817 -0.000000
219 C 2 1.988428 1.988428 0.023145 0.000000
220 C 2 2.006169 2.006169 -0.012339 0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.514 5.514 0.000 -0.028
2 Au 1 11.000 5.513 5.513 -0.000 -0.025
3 Au 1 11.000 5.514 5.514 -0.000 -0.027
4 Au 1 11.000 5.520 5.520 0.000 -0.040
5 Au 1 11.000 5.508 5.508 0.000 -0.016
6 Au 1 11.000 5.505 5.505 -0.000 -0.010
7 Au 1 11.000 5.506 5.506 0.000 -0.012
8 Au 1 11.000 5.508 5.508 0.000 -0.016
9 Au 1 11.000 5.505 5.505 -0.000 -0.010
10 Au 1 11.000 5.505 5.505 -0.000 -0.010
11 Au 1 11.000 5.500 5.500 -0.000 -0.001
12 Au 1 11.000 5.510 5.510 -0.000 -0.019
13 Au 1 11.000 5.513 5.513 0.000 -0.026
14 Au 1 11.000 5.496 5.496 0.000 0.009
15 Au 1 11.000 5.496 5.496 0.000 0.007
16 Au 1 11.000 5.502 5.502 -0.000 -0.004
17 Au 1 11.000 5.497 5.497 -0.000 0.006
18 Au 1 11.000 5.500 5.500 -0.000 0.001
19 Au 1 11.000 5.491 5.491 0.000 0.018
20 Au 1 11.000 5.512 5.512 0.000 -0.023
21 Au 1 11.000 5.505 5.505 -0.000 -0.011
22 Au 1 11.000 5.504 5.504 -0.000 -0.007
23 Au 1 11.000 5.476 5.476 0.000 0.048
24 Au 1 11.000 5.515 5.515 0.000 -0.031
25 Au 1 11.000 5.483 5.483 0.000 0.034
26 Au 1 11.000 5.515 5.515 0.000 -0.029
27 Au 1 11.000 5.482 5.482 0.000 0.036
28 Au 1 11.000 5.556 5.556 0.000 -0.112
29 Au 1 11.000 5.488 5.488 -0.000 0.025
30 Au 1 11.000 5.519 5.519 -0.000 -0.039
31 Au 1 11.000 5.481 5.481 0.000 0.038
32 Au 1 11.000 5.527 5.527 0.000 -0.054
33 Au 1 11.000 5.482 5.482 0.000 0.037
34 Au 1 11.000 5.507 5.507 -0.000 -0.014
35 Au 1 11.000 5.499 5.499 0.000 0.001
36 Au 1 11.000 5.505 5.505 0.000 -0.010
37 Au 1 11.000 5.512 5.512 -0.000 -0.023
38 Au 1 11.000 5.498 5.498 -0.000 0.004
39 Au 1 11.000 5.502 5.502 -0.000 -0.005
40 Au 1 11.000 5.503 5.503 -0.000 -0.006
41 Au 1 11.000 5.503 5.503 0.000 -0.006
42 Au 1 11.000 5.503 5.503 0.000 -0.005
43 Au 1 11.000 5.497 5.497 -0.000 0.005
44 Au 1 11.000 5.512 5.512 -0.000 -0.024
45 Au 1 11.000 5.503 5.503 -0.000 -0.005
46 Au 1 11.000 5.508 5.508 -0.000 -0.017
47 Au 1 11.000 5.483 5.483 0.000 0.034
48 Au 1 11.000 5.527 5.527 0.000 -0.053
49 Au 1 11.000 5.487 5.487 0.000 0.026
50 Au 1 11.000 5.562 5.562 0.000 -0.123
51 Au 1 11.000 5.491 5.491 0.000 0.018
52 Au 1 11.000 5.635 5.635 -0.000 -0.269
53 Au 1 11.000 5.490 5.490 -0.000 0.020
54 Au 1 11.000 5.597 5.597 -0.000 -0.195
55 Au 1 11.000 5.487 5.487 -0.000 0.026
56 Au 1 11.000 5.561 5.561 0.000 -0.123
57 Au 1 11.000 5.482 5.482 0.000 0.036
58 Au 1 11.000 5.520 5.520 0.000 -0.040
59 Au 1 11.000 5.504 5.504 0.000 -0.008
60 Au 1 11.000 5.508 5.508 -0.000 -0.015
61 Au 1 11.000 5.512 5.512 -0.000 -0.025
62 Au 1 11.000 5.494 5.494 -0.000 0.011
63 Au 1 11.000 5.500 5.500 0.000 0.001
64 Au 1 11.000 5.499 5.499 0.000 0.003
65 Au 1 11.000 5.502 5.502 -0.000 -0.004
66 Au 1 11.000 5.497 5.497 0.000 0.006
67 Au 1 11.000 5.496 5.496 0.000 0.008
68 Au 1 11.000 5.512 5.512 -0.000 -0.025
69 Au 1 11.000 5.501 5.501 -0.000 -0.001
70 Au 1 11.000 5.504 5.504 -0.000 -0.008
71 Au 1 11.000 5.480 5.480 0.000 0.039
72 Au 1 11.000 5.508 5.508 0.000 -0.016
73 Au 1 11.000 5.482 5.482 0.000 0.036
74 Au 1 11.000 5.542 5.542 0.000 -0.083
75 Au 1 11.000 5.487 5.487 0.000 0.025
76 Au 1 11.000 5.527 5.527 0.000 -0.053
77 Au 1 11.000 5.484 5.484 0.000 0.033
78 Au 1 11.000 5.571 5.571 -0.000 -0.141
79 Au 1 11.000 5.483 5.483 0.000 0.035
80 Au 1 11.000 5.517 5.517 0.000 -0.033
81 Au 1 11.000 5.477 5.477 0.000 0.045
82 Au 1 11.000 5.517 5.517 0.000 -0.033
83 Au 1 11.000 5.506 5.506 -0.000 -0.013
84 Au 1 11.000 5.504 5.504 -0.000 -0.007
85 Au 1 11.000 5.516 5.516 -0.000 -0.032
86 Au 1 11.000 5.507 5.507 -0.000 -0.014
87 Au 1 11.000 5.508 5.508 0.000 -0.016
88 Au 1 11.000 5.506 5.506 -0.000 -0.013
89 Au 1 11.000 5.512 5.512 0.000 -0.025
90 Au 1 11.000 5.505 5.505 -0.000 -0.010
91 Au 1 11.000 5.504 5.504 0.000 -0.009
92 Au 1 11.000 5.508 5.508 0.000 -0.015
93 Au 1 11.000 5.507 5.507 0.000 -0.015
94 Au 1 11.000 5.512 5.512 0.000 -0.025
95 Au 1 11.000 5.505 5.505 0.000 -0.009
96 Au 1 11.000 5.511 5.511 -0.000 -0.023
97 Au 1 11.000 5.512 5.512 0.000 -0.024
98 Au 1 11.000 5.510 5.510 0.000 -0.021
99 Au 1 11.000 5.509 5.509 0.000 -0.018
100 Au 1 11.000 5.520 5.520 0.000 -0.041
101 Au 1 11.000 5.512 5.512 0.000 -0.023
102 Au 1 11.000 5.490 5.490 0.000 0.021
103 Au 1 11.000 5.489 5.489 0.000 0.022
104 Au 1 11.000 5.493 5.493 0.000 0.014
105 Au 1 11.000 5.490 5.490 0.000 0.020
106 Au 1 11.000 5.490 5.490 0.000 0.020
107 Au 1 11.000 5.487 5.487 0.000 0.026
108 Au 1 11.000 5.509 5.509 0.000 -0.018
109 Au 1 11.000 5.510 5.510 -0.000 -0.020
110 Au 1 11.000 5.490 5.490 0.000 0.019
111 Au 1 11.000 5.492 5.492 0.000 0.016
112 Au 1 11.000 5.497 5.497 -0.000 0.007
113 Au 1 11.000 5.498 5.498 0.000 0.004
114 Au 1 11.000 5.492 5.492 0.000 0.017
115 Au 1 11.000 5.490 5.490 0.000 0.019
116 Au 1 11.000 5.509 5.509 -0.000 -0.019
117 Au 1 11.000 5.508 5.508 -0.000 -0.016
118 Au 1 11.000 5.486 5.486 -0.000 0.027
119 Au 1 11.000 5.491 5.491 -0.000 0.019
120 Au 1 11.000 5.491 5.491 -0.000 0.018
121 Au 1 11.000 5.493 5.493 0.000 0.014
122 Au 1 11.000 5.488 5.488 -0.000 0.024
123 Au 1 11.000 5.490 5.490 -0.000 0.020
124 Au 1 11.000 5.511 5.511 -0.000 -0.022
125 Au 1 11.000 5.520 5.520 0.000 -0.041
126 Au 1 11.000 5.510 5.510 -0.000 -0.019
127 Au 1 11.000 5.512 5.512 -0.000 -0.025
128 Au 1 11.000 5.513 5.513 0.000 -0.025
129 Au 1 11.000 5.501 5.501 0.000 -0.001
130 Au 1 11.000 5.501 5.501 0.000 -0.001
131 Au 1 11.000 5.502 5.502 0.000 -0.004
132 Au 1 11.000 5.506 5.506 0.000 -0.013
133 Au 1 11.000 5.500 5.500 0.000 -0.000
134 Au 1 11.000 5.488 5.488 0.000 0.023
135 Au 1 11.000 5.487 5.487 -0.000 0.026
136 Au 1 11.000 5.497 5.497 -0.000 0.007
137 Au 1 11.000 5.487 5.487 0.000 0.026
138 Au 1 11.000 5.490 5.490 -0.000 0.019
139 Au 1 11.000 5.483 5.483 0.000 0.034
140 Au 1 11.000 5.503 5.503 -0.000 -0.006
141 Au 1 11.000 5.502 5.502 -0.000 -0.004
142 Au 1 11.000 5.489 5.489 -0.000 0.023
143 Au 1 11.000 5.497 5.497 -0.000 0.006
144 Au 1 11.000 5.507 5.507 0.000 -0.015
145 Au 1 11.000 5.507 5.507 0.000 -0.013
146 Au 1 11.000 5.496 5.496 0.000 0.007
147 Au 1 11.000 5.488 5.488 -0.000 0.024
148 Au 1 11.000 5.501 5.501 0.000 -0.003
149 Au 1 11.000 5.501 5.501 -0.000 -0.001
150 Au 1 11.000 5.483 5.483 -0.000 0.033
151 Au 1 11.000 5.494 5.494 -0.000 0.012
152 Au 1 11.000 5.490 5.490 0.000 0.021
153 Au 1 11.000 5.499 5.499 -0.000 0.002
154 Au 1 11.000 5.488 5.488 0.000 0.023
155 Au 1 11.000 5.488 5.488 0.000 0.023
156 Au 1 11.000 5.499 5.499 0.000 0.001
157 Au 1 11.000 5.506 5.506 -0.000 -0.011
158 Au 1 11.000 5.501 5.501 -0.000 -0.002
159 Au 1 11.000 5.503 5.503 -0.000 -0.005
160 Au 1 11.000 5.501 5.501 -0.000 -0.001
161 C 2 4.000 1.998 1.998 0.000 0.005
162 C 2 4.000 1.997 1.997 -0.000 0.007
163 C 2 4.000 1.999 1.999 0.000 0.002
164 C 2 4.000 2.000 2.000 0.000 0.001
165 C 2 4.000 1.999 1.999 -0.000 0.001
166 C 2 4.000 1.999 1.999 -0.000 0.001
167 C 2 4.000 1.986 1.986 -0.000 0.028
168 C 2 4.000 1.990 1.990 -0.000 0.019
169 C 2 4.000 2.000 2.000 0.000 0.001
170 C 2 4.000 2.001 2.001 -0.000 -0.001
171 C 2 4.000 1.995 1.995 0.000 0.011
172 C 2 4.000 1.999 1.999 -0.000 0.001
173 C 2 4.000 2.000 2.000 0.000 -0.000
174 C 2 4.000 1.999 1.999 -0.000 0.001
175 C 2 4.000 2.000 2.000 -0.000 0.001
176 C 2 4.000 2.000 2.000 -0.000 0.000
177 C 2 4.000 1.999 1.999 -0.000 0.002
178 C 2 4.000 1.992 1.992 0.000 0.016
179 C 2 4.000 1.954 1.954 0.000 0.092
180 C 2 4.000 1.954 1.954 0.000 0.093
181 C 2 4.000 1.932 1.932 -0.000 0.136
182 C 2 4.000 1.976 1.976 0.000 0.048
183 C 2 4.000 1.946 1.946 -0.000 0.107
184 C 2 4.000 1.985 1.985 -0.000 0.030
185 C 2 4.000 1.999 1.999 0.000 0.001
186 C 2 4.000 2.000 2.000 0.000 0.001
187 C 2 4.000 1.993 1.993 0.000 0.014
188 C 2 4.000 1.995 1.995 -0.000 0.010
189 C 2 4.000 1.998 1.998 0.000 0.004
190 C 2 4.000 2.000 2.000 -0.000 -0.001
191 C 2 4.000 1.903 1.903 0.000 0.194
192 C 2 4.000 1.938 1.938 -0.000 0.125
193 C 2 4.000 1.994 1.994 0.000 0.012
194 C 2 4.000 1.999 1.999 -0.000 0.003
195 C 2 4.000 2.000 2.000 0.000 0.000
196 C 2 4.000 1.996 1.996 0.000 0.009
197 C 2 4.000 2.002 2.002 -0.000 -0.004
198 C 2 4.000 1.997 1.997 0.000 0.007
199 C 2 4.000 1.988 1.988 0.000 0.023
200 C 2 4.000 1.998 1.998 0.000 0.004
201 C 2 4.000 1.967 1.967 0.000 0.065
202 C 2 4.000 1.993 1.993 -0.000 0.014
203 C 2 4.000 1.987 1.987 0.000 0.026
204 C 2 4.000 1.963 1.963 0.000 0.074
205 C 2 4.000 2.002 2.002 0.000 -0.004
206 C 2 4.000 1.997 1.997 -0.000 0.006
207 C 2 4.000 1.998 1.998 0.000 0.005
208 C 2 4.000 1.998 1.998 0.000 0.003
209 C 2 4.000 1.999 1.999 -0.000 0.002
210 C 2 4.000 2.001 2.001 0.000 -0.001
211 C 2 4.000 1.983 1.983 -0.000 0.034
212 C 2 4.000 1.993 1.993 0.000 0.015
213 C 2 4.000 2.005 2.005 -0.000 -0.009
214 C 2 4.000 2.000 2.000 0.000 0.001
215 C 2 4.000 1.997 1.997 0.000 0.006
216 C 2 4.000 1.996 1.996 0.000 0.008
217 C 2 4.000 2.000 2.000 -0.000 -0.000
218 C 2 4.000 1.999 1.999 -0.000 0.002
219 C 2 4.000 1.994 1.994 0.000 0.012
220 C 2 4.000 2.002 2.002 0.000 -0.004
Total Charge 0.018
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5654.954412615366891
-------- Informations at step = 4 ------------
Optimization Method = BFGS
Total Energy = -5654.9544126154
Real energy change = -0.2978049429
Predicted change in energy = -0.3295397603
Scaling factor = 0.5899106337
Step size = 0.4724315332
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2059.488
Convergence check :
Max. step size = 0.4724315332
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0676645996
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0224814874
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0053934923
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 5
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.0 0.20981715 -5654.0477843272 -5.65E+03
2 Broy./Diag. 0.40E+00 34.3 0.06402007 -5657.7716761268 -3.72E+00
3 Broy./Diag. 0.40E+00 34.7 0.03626259 -5654.4910235575 3.28E+00
4 Broy./Diag. 0.40E+00 34.8 0.02548345 -5655.5042364278 -1.01E+00
5 Broy./Diag. 0.40E+00 35.1 0.01680038 -5655.1675375450 3.37E-01
6 Broy./Diag. 0.40E+00 35.2 0.00522050 -5654.8835383462 2.84E-01
7 Broy./Diag. 0.40E+00 35.6 0.00275234 -5655.0821512837 -1.99E-01
8 Broy./Diag. 0.40E+00 35.9 0.00181614 -5655.0445486458 3.76E-02
9 Broy./Diag. 0.40E+00 36.3 0.00074813 -5655.0432543850 1.29E-03
10 Broy./Diag. 0.40E+00 36.7 0.00067642 -5655.0561180878 -1.29E-02
11 Broy./Diag. 0.40E+00 36.7 0.00057018 -5655.0578135585 -1.70E-03
12 Broy./Diag. 0.40E+00 36.8 0.00019934 -5655.0591356674 -1.32E-03
13 Broy./Diag. 0.40E+00 36.8 0.00009370 -5655.0596883568 -5.53E-04
14 Broy./Diag. 0.40E+00 36.8 0.00005513 -5655.0606812987 -9.93E-04
15 Broy./Diag. 0.40E+00 36.7 0.00007962 -5655.0607935578 -1.12E-04
16 Broy./Diag. 0.40E+00 36.7 0.00009251 -5655.0617982493 -1.00E-03
17 Broy./Diag. 0.40E+00 36.7 0.00006847 -5655.0645067640 -2.71E-03
18 Broy./Diag. 0.40E+00 36.7 0.00004629 -5655.0643826162 1.24E-04
19 Broy./Diag. 0.40E+00 36.7 0.00004963 -5655.0644490404 -6.64E-05
20 Broy./Diag. 0.40E+00 36.7 0.00004580 -5655.0650963862 -6.47E-04
21 Broy./Diag. 0.40E+00 36.7 0.00005029 -5655.0648639423 2.32E-04
22 Broy./Diag. 0.40E+00 36.9 0.00003267 -5655.0642858361 5.78E-04
23 Broy./Diag. 0.40E+00 36.8 0.00001846 -5655.0641044104 1.81E-04
24 Broy./Diag. 0.40E+00 36.8 0.00001020 -5655.0643663484 -2.62E-04
25 Broy./Diag. 0.40E+00 36.8 0.00000720 -5655.0641237225 2.43E-04
26 Broy./Diag. 0.40E+00 36.7 0.00000760 -5655.0642472869 -1.24E-04
27 Broy./Diag. 0.40E+00 36.7 0.00000795 -5655.0643124613 -6.52E-05
28 Broy./Diag. 0.40E+00 36.8 0.00000518 -5655.0641276315 1.85E-04
29 Broy./Diag. 0.40E+00 36.7 0.00000541 -5655.0640556875 7.19E-05
30 Broy./Diag. 0.40E+00 36.7 0.00000498 -5655.0640709168 -1.52E-05
31 Broy./Diag. 0.40E+00 36.7 0.00000462 -5655.0640032896 6.76E-05
32 Broy./Diag. 0.40E+00 36.8 0.00000434 -5655.0639438770 5.94E-05
33 Broy./Diag. 0.40E+00 36.9 0.00000279 -5655.0639508107 -6.93E-06
34 Broy./Diag. 0.40E+00 36.8 0.00000162 -5655.0639903993 -3.96E-05
35 Broy./Diag. 0.40E+00 37.0 0.00000100 -5655.0639493470 4.11E-05
36 Broy./Diag. 0.40E+00 36.9 0.00000094 -5655.0639565048 -7.16E-06
37 Broy./Diag. 0.40E+00 36.9 0.00000099 -5655.0639568529 -3.48E-07
38 Broy./Diag. 0.40E+00 37.0 0.00000088 -5655.0639290620 2.78E-05
39 Broy./Diag. 0.40E+00 36.9 0.00000077 -5655.0639265338 2.53E-06
40 Broy./Diag. 0.40E+00 36.9 0.00000078 -5655.0639346914 -8.16E-06
41 Broy./Diag. 0.40E+00 36.9 0.00000088 -5655.0639282750 6.42E-06
42 Broy./Diag. 0.40E+00 37.0 0.00000076 -5655.0639225220 5.75E-06
43 Broy./Diag. 0.40E+00 37.0 0.00000045 -5655.0639265979 -4.08E-06
44 Broy./Diag. 0.40E+00 37.0 0.00000030 -5655.0639315172 -4.92E-06
45 Broy./Diag. 0.40E+00 37.0 0.00000021 -5655.0639220389 9.48E-06
46 Broy./Diag. 0.40E+00 37.1 0.00000020 -5655.0639241596 -2.12E-06
47 Broy./Diag. 0.40E+00 37.0 0.00000019 -5655.0639250268 -8.67E-07
48 Broy./Diag. 0.40E+00 37.0 0.00000017 -5655.0639215881 3.44E-06
49 Broy./Diag. 0.40E+00 37.1 0.00000013 -5655.0639240351 -2.45E-06
50 Broy./Diag. 0.40E+00 37.1 0.00000015 -5655.0639263929 -2.36E-06
51 Broy./Diag. 0.40E+00 37.1 0.00000015 -5655.0639257972 5.96E-07
52 Broy./Diag. 0.40E+00 37.0 0.00000015 -5655.0639257278 6.95E-08
53 Broy./Diag. 0.40E+00 37.1 0.00000011 -5655.0639267787 -1.05E-06
54 Broy./Diag. 0.40E+00 37.0 0.00000006 -5655.0639276687 -8.90E-07
*** SCF run converged in 54 steps ***
Electronic density on regular grids: -1999.9999999977 0.0000000023
Core density on regular grids: 1999.9999996916 -0.0000003084
Total charge density on r-space grids: -0.0000003061
Total charge density g-space grids: -0.0000003061
Overlap energy of the core charge distribution: 0.00606678602516
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3224.59181767240989
Hartree energy: 2127.59615718451732
Exchange-correlation energy: -946.60948405229442
Dispersion energy: -4.01001892756421
Electronic entropic energy: -0.00380641580650
Fermi energy: -0.09842686277607
Total energy: -5655.06392766869158
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.506808 5.506808 -0.013615 -0.000000
2 Au 1 5.510762 5.510762 -0.021525 -0.000000
3 Au 1 5.504919 5.504919 -0.009838 -0.000000
4 Au 1 5.515167 5.515167 -0.030335 -0.000000
5 Au 1 5.524613 5.524613 -0.049226 0.000000
6 Au 1 5.523686 5.523686 -0.047372 0.000000
7 Au 1 5.532673 5.532673 -0.065346 0.000000
8 Au 1 5.526818 5.526818 -0.053636 -0.000000
9 Au 1 5.539067 5.539067 -0.078135 0.000000
10 Au 1 5.523085 5.523085 -0.046169 0.000000
11 Au 1 5.543932 5.543932 -0.087863 0.000000
12 Au 1 5.516737 5.516737 -0.033473 -0.000000
13 Au 1 5.506307 5.506307 -0.012613 -0.000000
14 Au 1 5.467154 5.467154 0.065692 -0.000000
15 Au 1 5.470517 5.470517 0.058967 0.000000
16 Au 1 5.478547 5.478547 0.042906 0.000000
17 Au 1 5.475889 5.475889 0.048222 0.000000
18 Au 1 5.482213 5.482213 0.035573 0.000000
19 Au 1 5.460697 5.460697 0.078606 0.000000
20 Au 1 5.506092 5.506092 -0.012184 -0.000000
21 Au 1 5.532537 5.532537 -0.065075 -0.000000
22 Au 1 5.522281 5.522281 -0.044563 -0.000000
23 Au 1 5.480028 5.480028 0.039945 0.000000
24 Au 1 5.522979 5.522979 -0.045959 0.000000
25 Au 1 5.466726 5.466726 0.066548 -0.000000
26 Au 1 5.522594 5.522594 -0.045188 -0.000000
27 Au 1 5.463645 5.463645 0.072709 0.000000
28 Au 1 5.530281 5.530281 -0.060562 0.000000
29 Au 1 5.468567 5.468567 0.062867 -0.000000
30 Au 1 5.533031 5.533031 -0.066063 -0.000000
31 Au 1 5.457247 5.457247 0.085505 -0.000000
32 Au 1 5.509921 5.509921 -0.019842 0.000000
33 Au 1 5.458059 5.458059 0.083882 0.000000
34 Au 1 5.527742 5.527742 -0.055484 -0.000000
35 Au 1 5.540223 5.540223 -0.080445 0.000000
36 Au 1 5.522185 5.522185 -0.044371 -0.000000
37 Au 1 5.510276 5.510276 -0.020552 -0.000000
38 Au 1 5.474141 5.474141 0.051719 -0.000000
39 Au 1 5.476823 5.476823 0.046353 0.000000
40 Au 1 5.477793 5.477793 0.044415 0.000000
41 Au 1 5.483610 5.483610 0.032780 0.000000
42 Au 1 5.475367 5.475367 0.049265 0.000000
43 Au 1 5.474484 5.474484 0.051032 0.000000
44 Au 1 5.510328 5.510328 -0.020656 -0.000000
45 Au 1 5.538935 5.538935 -0.077869 0.000000
46 Au 1 5.527615 5.527615 -0.055231 0.000000
47 Au 1 5.463003 5.463003 0.073995 0.000000
48 Au 1 5.533317 5.533317 -0.066635 -0.000000
49 Au 1 5.473060 5.473060 0.053879 0.000000
50 Au 1 5.525990 5.525990 -0.051980 -0.000000
51 Au 1 5.494865 5.494865 0.010271 -0.000000
52 Au 1 5.575084 5.575084 -0.150168 0.000000
53 Au 1 5.494184 5.494184 0.011631 -0.000000
54 Au 1 5.549260 5.549260 -0.098521 -0.000000
55 Au 1 5.467492 5.467492 0.065016 -0.000000
56 Au 1 5.523779 5.523779 -0.047558 0.000000
57 Au 1 5.468227 5.468227 0.063547 0.000000
58 Au 1 5.533577 5.533577 -0.067155 0.000000
59 Au 1 5.537863 5.537863 -0.075727 -0.000000
60 Au 1 5.525326 5.525326 -0.050652 -0.000000
61 Au 1 5.501842 5.501842 -0.003684 0.000000
62 Au 1 5.450282 5.450282 0.099436 0.000000
63 Au 1 5.473741 5.473741 0.052519 0.000000
64 Au 1 5.482861 5.482861 0.034278 0.000000
65 Au 1 5.474374 5.474374 0.051252 -0.000000
66 Au 1 5.468660 5.468660 0.062679 0.000000
67 Au 1 5.465308 5.465308 0.069384 -0.000000
68 Au 1 5.513857 5.513857 -0.027713 0.000000
69 Au 1 5.546282 5.546282 -0.092563 -0.000000
70 Au 1 5.522823 5.522823 -0.045646 0.000000
71 Au 1 5.464454 5.464454 0.071091 -0.000000
72 Au 1 5.525595 5.525595 -0.051190 -0.000000
73 Au 1 5.455640 5.455640 0.088720 -0.000000
74 Au 1 5.511241 5.511241 -0.022482 0.000000
75 Au 1 5.473319 5.473319 0.053362 0.000000
76 Au 1 5.528782 5.528782 -0.057564 -0.000000
77 Au 1 5.458615 5.458615 0.082771 -0.000000
78 Au 1 5.523490 5.523490 -0.046980 -0.000000
79 Au 1 5.468506 5.468506 0.062988 0.000000
80 Au 1 5.517977 5.517977 -0.035953 0.000000
81 Au 1 5.480549 5.480549 0.038901 0.000000
82 Au 1 5.524718 5.524718 -0.049436 0.000000
83 Au 1 5.525759 5.525759 -0.051518 -0.000000
84 Au 1 5.525238 5.525238 -0.050475 -0.000000
85 Au 1 5.520979 5.520979 -0.041959 0.000000
86 Au 1 5.510614 5.510614 -0.021227 -0.000000
87 Au 1 5.517002 5.517002 -0.034003 -0.000000
88 Au 1 5.510614 5.510614 -0.021229 -0.000000
89 Au 1 5.518262 5.518262 -0.036524 -0.000000
90 Au 1 5.532614 5.532614 -0.065228 0.000000
91 Au 1 5.523031 5.523031 -0.046062 -0.000000
92 Au 1 5.542020 5.542020 -0.084041 0.000000
93 Au 1 5.532415 5.532415 -0.064831 0.000000
94 Au 1 5.533079 5.533079 -0.066158 -0.000000
95 Au 1 5.523894 5.523894 -0.047788 -0.000000
96 Au 1 5.525205 5.525205 -0.050409 0.000000
97 Au 1 5.499238 5.499238 0.001524 0.000000
98 Au 1 5.476574 5.476574 0.046853 -0.000000
99 Au 1 5.477371 5.477371 0.045259 -0.000000
100 Au 1 5.498790 5.498790 0.002420 -0.000000
101 Au 1 5.499131 5.499131 0.001738 -0.000000
102 Au 1 5.470994 5.470994 0.058011 0.000000
103 Au 1 5.478342 5.478342 0.043316 0.000000
104 Au 1 5.446915 5.446915 0.106170 -0.000000
105 Au 1 5.474120 5.474120 0.051761 -0.000000
106 Au 1 5.446683 5.446683 0.106634 -0.000000
107 Au 1 5.503954 5.503954 -0.007907 -0.000000
108 Au 1 5.471321 5.471321 0.057358 0.000000
109 Au 1 5.474357 5.474357 0.051287 -0.000000
110 Au 1 5.479191 5.479191 0.041619 -0.000000
111 Au 1 5.451294 5.451294 0.097413 -0.000000
112 Au 1 5.462284 5.462284 0.075432 0.000000
113 Au 1 5.455410 5.455410 0.089181 0.000000
114 Au 1 5.454035 5.454035 0.091930 -0.000000
115 Au 1 5.470073 5.470073 0.059854 -0.000000
116 Au 1 5.481261 5.481261 0.037479 0.000000
117 Au 1 5.483004 5.483004 0.033991 -0.000000
118 Au 1 5.513066 5.513066 -0.026131 0.000000
119 Au 1 5.451561 5.451561 0.096878 0.000000
120 Au 1 5.481171 5.481171 0.037659 -0.000000
121 Au 1 5.449737 5.449737 0.100527 0.000000
122 Au 1 5.482970 5.482970 0.034060 -0.000000
123 Au 1 5.474120 5.474120 0.051760 -0.000000
124 Au 1 5.499756 5.499756 0.000488 -0.000000
125 Au 1 5.486382 5.486382 0.027237 -0.000000
126 Au 1 5.466928 5.466928 0.066143 -0.000000
127 Au 1 5.460502 5.460502 0.078995 0.000000
128 Au 1 5.484757 5.484757 0.030486 0.000000
129 Au 1 5.508271 5.508271 -0.016543 0.000000
130 Au 1 5.496675 5.496675 0.006650 0.000000
131 Au 1 5.491763 5.491763 0.016475 -0.000000
132 Au 1 5.497017 5.497017 0.005967 -0.000000
133 Au 1 5.506071 5.506071 -0.012142 0.000000
134 Au 1 5.532036 5.532036 -0.064073 -0.000000
135 Au 1 5.523752 5.523752 -0.047503 0.000000
136 Au 1 5.515663 5.515663 -0.031327 -0.000000
137 Au 1 5.533298 5.533298 -0.066595 0.000000
138 Au 1 5.502982 5.502982 -0.005965 0.000000
139 Au 1 5.554655 5.554655 -0.109310 0.000000
140 Au 1 5.492468 5.492468 0.015063 0.000000
141 Au 1 5.497385 5.497385 0.005231 0.000000
142 Au 1 5.531989 5.531989 -0.063978 -0.000000
143 Au 1 5.508077 5.508077 -0.016155 0.000000
144 Au 1 5.520880 5.520880 -0.041760 -0.000000
145 Au 1 5.528148 5.528148 -0.056295 0.000000
146 Au 1 5.504554 5.504554 -0.009108 -0.000000
147 Au 1 5.537026 5.537026 -0.074052 0.000000
148 Au 1 5.494683 5.494683 0.010633 0.000000
149 Au 1 5.492871 5.492871 0.014258 0.000000
150 Au 1 5.545953 5.545953 -0.091906 0.000000
151 Au 1 5.506942 5.506942 -0.013884 0.000000
152 Au 1 5.523147 5.523147 -0.046293 -0.000000
153 Au 1 5.520513 5.520513 -0.041026 0.000000
154 Au 1 5.515077 5.515077 -0.030154 0.000000
155 Au 1 5.533655 5.533655 -0.067310 -0.000000
156 Au 1 5.504734 5.504734 -0.009468 0.000000
157 Au 1 5.503253 5.503253 -0.006507 -0.000000
158 Au 1 5.499067 5.499067 0.001865 -0.000000
159 Au 1 5.508663 5.508663 -0.017326 0.000000
160 Au 1 5.517216 5.517216 -0.034433 -0.000000
161 C 2 1.996799 1.996799 0.006402 -0.000000
162 C 2 1.994143 1.994143 0.011714 -0.000000
163 C 2 1.999818 1.999818 0.000363 -0.000000
164 C 2 1.997848 1.997848 0.004303 0.000000
165 C 2 1.999657 1.999657 0.000686 -0.000000
166 C 2 1.997761 1.997761 0.004479 0.000000
167 C 2 1.992669 1.992669 0.014662 0.000000
168 C 2 1.996855 1.996855 0.006291 0.000000
169 C 2 1.998670 1.998670 0.002661 -0.000000
170 C 2 2.002990 2.002990 -0.005980 -0.000000
171 C 2 1.993538 1.993538 0.012924 0.000000
172 C 2 1.999408 1.999408 0.001185 0.000000
173 C 2 2.001571 2.001571 -0.003142 0.000000
174 C 2 2.000304 2.000304 -0.000609 0.000000
175 C 2 1.998309 1.998309 0.003382 0.000000
176 C 2 2.004117 2.004117 -0.008234 0.000000
177 C 2 1.997224 1.997224 0.005552 0.000000
178 C 2 1.994281 1.994281 0.011438 -0.000000
179 C 2 1.998818 1.998818 0.002365 0.000000
180 C 2 1.990665 1.990665 0.018670 -0.000000
181 C 2 1.988896 1.988896 0.022208 0.000000
182 C 2 1.991848 1.991848 0.016304 0.000000
183 C 2 1.996649 1.996649 0.006701 0.000000
184 C 2 1.997327 1.997327 0.005345 0.000000
185 C 2 1.998754 1.998754 0.002492 -0.000000
186 C 2 1.999446 1.999446 0.001108 0.000000
187 C 2 2.007091 2.007091 -0.014182 -0.000000
188 C 2 2.003600 2.003600 -0.007200 -0.000000
189 C 2 2.001654 2.001654 -0.003307 -0.000000
190 C 2 1.995108 1.995108 0.009784 -0.000000
191 C 2 2.012098 2.012098 -0.024196 -0.000000
192 C 2 1.985091 1.985091 0.029818 -0.000000
193 C 2 1.992699 1.992699 0.014601 -0.000000
194 C 2 1.999246 1.999246 0.001508 -0.000000
195 C 2 2.002828 2.002828 -0.005656 -0.000000
196 C 2 1.999227 1.999227 0.001546 0.000000
197 C 2 1.995000 1.995000 0.010000 0.000000
198 C 2 2.001694 2.001694 -0.003389 0.000000
199 C 2 1.998316 1.998316 0.003368 -0.000000
200 C 2 2.001641 2.001641 -0.003281 -0.000000
201 C 2 2.001382 2.001382 -0.002765 -0.000000
202 C 2 1.992834 1.992834 0.014332 0.000000
203 C 2 1.985741 1.985741 0.028519 0.000000
204 C 2 2.003817 2.003817 -0.007635 0.000000
205 C 2 1.989729 1.989729 0.020541 -0.000000
206 C 2 2.013627 2.013627 -0.027255 0.000000
207 C 2 2.006492 2.006492 -0.012985 -0.000000
208 C 2 2.000939 2.000939 -0.001878 -0.000000
209 C 2 1.998412 1.998412 0.003177 0.000000
210 C 2 1.999564 1.999564 0.000871 -0.000000
211 C 2 1.985391 1.985391 0.029219 0.000000
212 C 2 1.990755 1.990755 0.018490 -0.000000
213 C 2 1.992586 1.992586 0.014828 0.000000
214 C 2 2.003270 2.003270 -0.006541 0.000000
215 C 2 1.999576 1.999576 0.000847 0.000000
216 C 2 1.998878 1.998878 0.002244 0.000000
217 C 2 1.997631 1.997631 0.004738 -0.000000
218 C 2 1.996774 1.996774 0.006452 0.000000
219 C 2 1.994430 1.994430 0.011141 -0.000000
220 C 2 2.008967 2.008967 -0.017934 0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.514 5.514 0.000 -0.028
2 Au 1 11.000 5.511 5.511 -0.000 -0.022
3 Au 1 11.000 5.512 5.512 0.000 -0.024
4 Au 1 11.000 5.515 5.515 0.000 -0.031
5 Au 1 11.000 5.507 5.507 0.000 -0.014
6 Au 1 11.000 5.505 5.505 0.000 -0.010
7 Au 1 11.000 5.508 5.508 -0.000 -0.015
8 Au 1 11.000 5.508 5.508 -0.000 -0.016
9 Au 1 11.000 5.506 5.506 0.000 -0.013
10 Au 1 11.000 5.505 5.505 -0.000 -0.010
11 Au 1 11.000 5.502 5.502 -0.000 -0.003
12 Au 1 11.000 5.511 5.511 0.000 -0.023
13 Au 1 11.000 5.513 5.513 0.000 -0.026
14 Au 1 11.000 5.496 5.496 0.000 0.007
15 Au 1 11.000 5.497 5.497 0.000 0.005
16 Au 1 11.000 5.503 5.503 0.000 -0.006
17 Au 1 11.000 5.498 5.498 -0.000 0.004
18 Au 1 11.000 5.500 5.500 -0.000 -0.001
19 Au 1 11.000 5.492 5.492 0.000 0.016
20 Au 1 11.000 5.510 5.510 -0.000 -0.021
21 Au 1 11.000 5.507 5.507 0.000 -0.014
22 Au 1 11.000 5.504 5.504 0.000 -0.007
23 Au 1 11.000 5.476 5.476 0.000 0.047
24 Au 1 11.000 5.517 5.517 -0.000 -0.035
25 Au 1 11.000 5.482 5.482 0.000 0.037
26 Au 1 11.000 5.517 5.517 0.000 -0.033
27 Au 1 11.000 5.481 5.481 0.000 0.037
28 Au 1 11.000 5.566 5.566 0.000 -0.132
29 Au 1 11.000 5.487 5.487 -0.000 0.027
30 Au 1 11.000 5.521 5.521 -0.000 -0.042
31 Au 1 11.000 5.480 5.480 -0.000 0.039
32 Au 1 11.000 5.530 5.530 -0.000 -0.061
33 Au 1 11.000 5.481 5.481 0.000 0.038
34 Au 1 11.000 5.510 5.510 -0.000 -0.020
35 Au 1 11.000 5.501 5.501 -0.000 -0.002
36 Au 1 11.000 5.505 5.505 0.000 -0.010
37 Au 1 11.000 5.510 5.510 0.000 -0.021
38 Au 1 11.000 5.499 5.499 -0.000 0.002
39 Au 1 11.000 5.503 5.503 -0.000 -0.006
40 Au 1 11.000 5.505 5.505 0.000 -0.009
41 Au 1 11.000 5.504 5.504 0.000 -0.009
42 Au 1 11.000 5.504 5.504 0.000 -0.007
43 Au 1 11.000 5.498 5.498 0.000 0.004
44 Au 1 11.000 5.511 5.511 0.000 -0.022
45 Au 1 11.000 5.504 5.504 0.000 -0.009
46 Au 1 11.000 5.509 5.509 0.000 -0.018
47 Au 1 11.000 5.482 5.482 0.000 0.036
48 Au 1 11.000 5.530 5.530 -0.000 -0.060
49 Au 1 11.000 5.487 5.487 0.000 0.026
50 Au 1 11.000 5.569 5.569 0.000 -0.139
51 Au 1 11.000 5.491 5.491 0.000 0.018
52 Au 1 11.000 5.654 5.654 0.000 -0.309
53 Au 1 11.000 5.491 5.491 0.000 0.019
54 Au 1 11.000 5.607 5.607 0.000 -0.214
55 Au 1 11.000 5.486 5.486 0.000 0.027
56 Au 1 11.000 5.569 5.569 0.000 -0.138
57 Au 1 11.000 5.481 5.481 0.000 0.037
58 Au 1 11.000 5.522 5.522 -0.000 -0.044
59 Au 1 11.000 5.505 5.505 -0.000 -0.011
60 Au 1 11.000 5.509 5.509 -0.000 -0.017
61 Au 1 11.000 5.512 5.512 0.000 -0.024
62 Au 1 11.000 5.496 5.496 -0.000 0.008
63 Au 1 11.000 5.501 5.501 -0.000 -0.002
64 Au 1 11.000 5.500 5.500 -0.000 0.000
65 Au 1 11.000 5.504 5.504 0.000 -0.007
66 Au 1 11.000 5.499 5.499 0.000 0.003
67 Au 1 11.000 5.497 5.497 0.000 0.006
68 Au 1 11.000 5.513 5.513 0.000 -0.025
69 Au 1 11.000 5.502 5.502 -0.000 -0.004
70 Au 1 11.000 5.505 5.505 0.000 -0.010
71 Au 1 11.000 5.481 5.481 0.000 0.039
72 Au 1 11.000 5.508 5.508 -0.000 -0.017
73 Au 1 11.000 5.481 5.481 0.000 0.038
74 Au 1 11.000 5.548 5.548 0.000 -0.097
75 Au 1 11.000 5.487 5.487 0.000 0.025
76 Au 1 11.000 5.528 5.528 0.000 -0.055
77 Au 1 11.000 5.483 5.483 0.000 0.034
78 Au 1 11.000 5.580 5.580 -0.000 -0.161
79 Au 1 11.000 5.482 5.482 0.000 0.036
80 Au 1 11.000 5.515 5.515 0.000 -0.031
81 Au 1 11.000 5.477 5.477 0.000 0.045
82 Au 1 11.000 5.520 5.520 -0.000 -0.039
83 Au 1 11.000 5.509 5.509 -0.000 -0.017
84 Au 1 11.000 5.502 5.502 -0.000 -0.005
85 Au 1 11.000 5.515 5.515 -0.000 -0.030
86 Au 1 11.000 5.509 5.509 -0.000 -0.017
87 Au 1 11.000 5.509 5.509 0.000 -0.017
88 Au 1 11.000 5.509 5.509 0.000 -0.019
89 Au 1 11.000 5.509 5.509 -0.000 -0.018
90 Au 1 11.000 5.506 5.506 0.000 -0.013
91 Au 1 11.000 5.504 5.504 0.000 -0.008
92 Au 1 11.000 5.509 5.509 -0.000 -0.019
93 Au 1 11.000 5.507 5.507 -0.000 -0.014
94 Au 1 11.000 5.514 5.514 0.000 -0.028
95 Au 1 11.000 5.504 5.504 0.000 -0.008
96 Au 1 11.000 5.509 5.509 0.000 -0.019
97 Au 1 11.000 5.512 5.512 0.000 -0.023
98 Au 1 11.000 5.510 5.510 -0.000 -0.020
99 Au 1 11.000 5.509 5.509 -0.000 -0.017
100 Au 1 11.000 5.520 5.520 -0.000 -0.040
101 Au 1 11.000 5.511 5.511 0.000 -0.022
102 Au 1 11.000 5.489 5.489 0.000 0.021
103 Au 1 11.000 5.489 5.489 0.000 0.022
104 Au 1 11.000 5.493 5.493 0.000 0.013
105 Au 1 11.000 5.490 5.490 -0.000 0.020
106 Au 1 11.000 5.490 5.490 0.000 0.020
107 Au 1 11.000 5.487 5.487 -0.000 0.027
108 Au 1 11.000 5.509 5.509 0.000 -0.018
109 Au 1 11.000 5.510 5.510 0.000 -0.020
110 Au 1 11.000 5.490 5.490 -0.000 0.020
111 Au 1 11.000 5.492 5.492 0.000 0.016
112 Au 1 11.000 5.496 5.496 0.000 0.008
113 Au 1 11.000 5.497 5.497 -0.000 0.006
114 Au 1 11.000 5.491 5.491 0.000 0.017
115 Au 1 11.000 5.490 5.490 0.000 0.019
116 Au 1 11.000 5.509 5.509 0.000 -0.018
117 Au 1 11.000 5.507 5.507 -0.000 -0.015
118 Au 1 11.000 5.486 5.486 0.000 0.028
119 Au 1 11.000 5.490 5.490 0.000 0.019
120 Au 1 11.000 5.490 5.490 -0.000 0.020
121 Au 1 11.000 5.493 5.493 0.000 0.015
122 Au 1 11.000 5.488 5.488 0.000 0.025
123 Au 1 11.000 5.489 5.489 0.000 0.021
124 Au 1 11.000 5.510 5.510 -0.000 -0.021
125 Au 1 11.000 5.520 5.520 -0.000 -0.040
126 Au 1 11.000 5.509 5.509 -0.000 -0.018
127 Au 1 11.000 5.512 5.512 0.000 -0.023
128 Au 1 11.000 5.512 5.512 -0.000 -0.023
129 Au 1 11.000 5.500 5.500 0.000 0.000
130 Au 1 11.000 5.500 5.500 0.000 -0.000
131 Au 1 11.000 5.501 5.501 -0.000 -0.003
132 Au 1 11.000 5.505 5.505 -0.000 -0.010
133 Au 1 11.000 5.500 5.500 0.000 0.000
134 Au 1 11.000 5.488 5.488 0.000 0.024
135 Au 1 11.000 5.487 5.487 0.000 0.026
136 Au 1 11.000 5.497 5.497 0.000 0.006
137 Au 1 11.000 5.487 5.487 -0.000 0.026
138 Au 1 11.000 5.491 5.491 -0.000 0.019
139 Au 1 11.000 5.483 5.483 -0.000 0.033
140 Au 1 11.000 5.503 5.503 -0.000 -0.005
141 Au 1 11.000 5.501 5.501 -0.000 -0.003
142 Au 1 11.000 5.488 5.488 -0.000 0.024
143 Au 1 11.000 5.497 5.497 -0.000 0.006
144 Au 1 11.000 5.507 5.507 -0.000 -0.014
145 Au 1 11.000 5.506 5.506 -0.000 -0.012
146 Au 1 11.000 5.496 5.496 0.000 0.007
147 Au 1 11.000 5.488 5.488 0.000 0.025
148 Au 1 11.000 5.501 5.501 -0.000 -0.002
149 Au 1 11.000 5.500 5.500 0.000 -0.000
150 Au 1 11.000 5.483 5.483 0.000 0.033
151 Au 1 11.000 5.494 5.494 -0.000 0.012
152 Au 1 11.000 5.489 5.489 -0.000 0.022
153 Au 1 11.000 5.499 5.499 0.000 0.002
154 Au 1 11.000 5.488 5.488 0.000 0.024
155 Au 1 11.000 5.488 5.488 -0.000 0.023
156 Au 1 11.000 5.499 5.499 -0.000 0.002
157 Au 1 11.000 5.504 5.504 0.000 -0.008
158 Au 1 11.000 5.501 5.501 -0.000 -0.002
159 Au 1 11.000 5.502 5.502 0.000 -0.005
160 Au 1 11.000 5.500 5.500 -0.000 -0.001
161 C 2 4.000 1.996 1.996 -0.000 0.007
162 C 2 4.000 1.996 1.996 0.000 0.008
163 C 2 4.000 2.000 2.000 0.000 -0.000
164 C 2 4.000 1.999 1.999 0.000 0.001
165 C 2 4.000 1.999 1.999 0.000 0.002
166 C 2 4.000 1.999 1.999 -0.000 0.003
167 C 2 4.000 1.983 1.983 0.000 0.034
168 C 2 4.000 1.989 1.989 -0.000 0.022
169 C 2 4.000 1.999 1.999 -0.000 0.002
170 C 2 4.000 2.001 2.001 -0.000 -0.002
171 C 2 4.000 1.993 1.993 0.000 0.014
172 C 2 4.000 2.000 2.000 -0.000 0.000
173 C 2 4.000 2.001 2.001 0.000 -0.002
174 C 2 4.000 1.998 1.998 -0.000 0.003
175 C 2 4.000 2.000 2.000 -0.000 0.000
176 C 2 4.000 2.000 2.000 0.000 -0.000
177 C 2 4.000 1.999 1.999 0.000 0.002
178 C 2 4.000 1.991 1.991 0.000 0.019
179 C 2 4.000 1.944 1.944 0.000 0.111
180 C 2 4.000 1.948 1.948 0.000 0.104
181 C 2 4.000 1.925 1.925 0.000 0.149
182 C 2 4.000 1.969 1.969 0.000 0.062
183 C 2 4.000 1.940 1.940 0.000 0.121
184 C 2 4.000 1.984 1.984 0.000 0.033
185 C 2 4.000 1.999 1.999 -0.000 0.002
186 C 2 4.000 1.999 1.999 0.000 0.001
187 C 2 4.000 1.994 1.994 0.000 0.012
188 C 2 4.000 1.995 1.995 -0.000 0.010
189 C 2 4.000 2.002 2.002 -0.000 -0.004
190 C 2 4.000 1.997 1.997 -0.000 0.006
191 C 2 4.000 1.891 1.891 0.000 0.218
192 C 2 4.000 1.930 1.930 -0.000 0.140
193 C 2 4.000 1.992 1.992 -0.000 0.016
194 C 2 4.000 1.999 1.999 -0.000 0.002
195 C 2 4.000 2.001 2.001 -0.000 -0.001
196 C 2 4.000 1.995 1.995 -0.000 0.010
197 C 2 4.000 1.999 1.999 0.000 0.003
198 C 2 4.000 1.998 1.998 0.000 0.005
199 C 2 4.000 1.987 1.987 -0.000 0.026
200 C 2 4.000 2.000 2.000 -0.000 0.001
201 C 2 4.000 1.961 1.961 0.000 0.078
202 C 2 4.000 1.990 1.990 0.000 0.020
203 C 2 4.000 1.981 1.981 0.000 0.037
204 C 2 4.000 1.954 1.954 0.000 0.092
205 C 2 4.000 1.996 1.996 -0.000 0.009
206 C 2 4.000 2.002 2.002 0.000 -0.004
207 C 2 4.000 1.999 1.999 -0.000 0.002
208 C 2 4.000 1.996 1.996 -0.000 0.007
209 C 2 4.000 1.999 1.999 0.000 0.001
210 C 2 4.000 2.000 2.000 -0.000 -0.001
211 C 2 4.000 1.977 1.977 0.000 0.045
212 C 2 4.000 2.000 2.000 -0.000 -0.001
213 C 2 4.000 1.998 1.998 0.000 0.003
214 C 2 4.000 2.002 2.002 0.000 -0.003
215 C 2 4.000 1.999 1.999 -0.000 0.003
216 C 2 4.000 2.001 2.001 0.000 -0.002
217 C 2 4.000 1.999 1.999 0.000 0.002
218 C 2 4.000 1.998 1.998 0.000 0.003
219 C 2 4.000 1.998 1.998 0.000 0.004
220 C 2 4.000 1.998 1.998 0.000 0.003
Total Charge 0.018
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.063929304992598
-------- Informations at step = 5 ------------
Optimization Method = BFGS
Total Energy = -5655.0639293050
Real energy change = -0.1095166896
Predicted change in energy = -0.0993375238
Scaling factor = 0.5899106337
Step size = 0.3001656200
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 2014.583
Convergence check :
Max. step size = 0.3001656200
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0721227904
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0419943077
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0039710682
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 6
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.1 0.11584550 -5654.3650128197 -5.65E+03
2 Broy./Diag. 0.40E+00 34.3 0.02843114 -5653.3132452413 1.05E+00
3 Broy./Diag. 0.40E+00 34.9 0.01522347 -5655.2251994655 -1.91E+00
4 Broy./Diag. 0.40E+00 34.9 0.01390828 -5654.8762205951 3.49E-01
5 Broy./Diag. 0.40E+00 35.1 0.00904319 -5655.1813764451 -3.05E-01
6 Broy./Diag. 0.40E+00 35.3 0.00427041 -5655.2495530610 -6.82E-02
7 Broy./Diag. 0.40E+00 35.6 0.00099488 -5655.0894033346 1.60E-01
8 Broy./Diag. 0.40E+00 36.0 0.00044344 -5655.1001877282 -1.08E-02
9 Broy./Diag. 0.40E+00 36.3 0.00037630 -5655.1010542804 -8.67E-04
10 Broy./Diag. 0.40E+00 36.8 0.00026708 -5655.0995864277 1.47E-03
11 Broy./Diag. 0.40E+00 36.8 0.00028476 -5655.1055241833 -5.94E-03
12 Broy./Diag. 0.40E+00 36.8 0.00024099 -5655.1117615160 -6.24E-03
13 Broy./Diag. 0.40E+00 36.8 0.00016844 -5655.1121034963 -3.42E-04
14 Broy./Diag. 0.40E+00 36.8 0.00008112 -5655.1116785330 4.25E-04
15 Broy./Diag. 0.40E+00 36.9 0.00006266 -5655.1122908578 -6.12E-04
16 Broy./Diag. 0.40E+00 36.9 0.00005127 -5655.1131947800 -9.04E-04
17 Broy./Diag. 0.40E+00 36.9 0.00004021 -5655.1135982598 -4.03E-04
18 Broy./Diag. 0.40E+00 36.9 0.00003061 -5655.1147623795 -1.16E-03
19 Broy./Diag. 0.40E+00 36.8 0.00002156 -5655.1153509184 -5.89E-04
20 Broy./Diag. 0.40E+00 37.0 0.00002069 -5655.1152300361 1.21E-04
21 Broy./Diag. 0.40E+00 36.9 0.00001435 -5655.1152270163 3.02E-06
22 Broy./Diag. 0.40E+00 37.0 0.00001891 -5655.1151691108 5.79E-05
23 Broy./Diag. 0.40E+00 37.0 0.00001350 -5655.1150681873 1.01E-04
24 Broy./Diag. 0.40E+00 36.9 0.00000866 -5655.1151379697 -6.98E-05
25 Broy./Diag. 0.40E+00 36.9 0.00000497 -5655.1152538487 -1.16E-04
26 Broy./Diag. 0.40E+00 36.9 0.00000537 -5655.1153305403 -7.67E-05
27 Broy./Diag. 0.40E+00 36.9 0.00000433 -5655.1153154775 1.51E-05
28 Broy./Diag. 0.40E+00 36.8 0.00000460 -5655.1153185164 -3.04E-06
29 Broy./Diag. 0.40E+00 36.8 0.00000276 -5655.1152786151 3.99E-05
30 Broy./Diag. 0.40E+00 36.8 0.00000230 -5655.1152441032 3.45E-05
31 Broy./Diag. 0.40E+00 36.7 0.00000240 -5655.1152394187 4.68E-06
32 Broy./Diag. 0.40E+00 36.7 0.00000267 -5655.1152405698 -1.15E-06
33 Broy./Diag. 0.40E+00 36.8 0.00000251 -5655.1152408059 -2.36E-07
34 Broy./Diag. 0.40E+00 36.7 0.00000127 -5655.1152454338 -4.63E-06
35 Broy./Diag. 0.40E+00 36.7 0.00000070 -5655.1152393932 6.04E-06
36 Broy./Diag. 0.40E+00 36.7 0.00000080 -5655.1152345917 4.80E-06
37 Broy./Diag. 0.40E+00 36.7 0.00000059 -5655.1152228924 1.17E-05
38 Broy./Diag. 0.40E+00 36.8 0.00000064 -5655.1152181629 4.73E-06
39 Broy./Diag. 0.40E+00 36.8 0.00000046 -5655.1152111531 7.01E-06
40 Broy./Diag. 0.40E+00 36.9 0.00000033 -5655.1152081631 2.99E-06
41 Broy./Diag. 0.40E+00 36.9 0.00000036 -5655.1152058727 2.29E-06
42 Broy./Diag. 0.40E+00 37.0 0.00000031 -5655.1152039950 1.88E-06
43 Broy./Diag. 0.40E+00 37.0 0.00000039 -5655.1152022216 1.77E-06
44 Broy./Diag. 0.40E+00 37.0 0.00000027 -5655.1152008537 1.37E-06
45 Broy./Diag. 0.40E+00 37.1 0.00000019 -5655.1151978620 2.99E-06
46 Broy./Diag. 0.40E+00 37.1 0.00000015 -5655.1151959016 1.96E-06
47 Broy./Diag. 0.40E+00 37.1 0.00000015 -5655.1151935281 2.37E-06
48 Broy./Diag. 0.40E+00 37.1 0.00000014 -5655.1151926920 8.36E-07
49 Broy./Diag. 0.40E+00 37.1 0.00000013 -5655.1151914226 1.27E-06
50 Broy./Diag. 0.40E+00 37.2 0.00000009 -5655.1151914817 -5.91E-08
*** SCF run converged in 50 steps ***
Electronic density on regular grids: -1999.9999999975 0.0000000025
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003058
Total charge density g-space grids: -0.0000003058
Overlap energy of the core charge distribution: 0.00606528850595
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.71358618307386
Hartree energy: 2127.90869663664944
Exchange-correlation energy: -946.12370174511875
Dispersion energy: -3.98147439414551
Electronic entropic energy: -0.00370353621634
Fermi energy: -0.09881161861906
Total energy: -5655.11519148168372
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.512629 5.512629 -0.025257 0.000000
2 Au 1 5.517345 5.517345 -0.034691 0.000000
3 Au 1 5.511636 5.511636 -0.023271 -0.000000
4 Au 1 5.519054 5.519054 -0.038108 0.000000
5 Au 1 5.525560 5.525560 -0.051119 0.000000
6 Au 1 5.523707 5.523707 -0.047414 -0.000000
7 Au 1 5.533167 5.533167 -0.066335 -0.000000
8 Au 1 5.526823 5.526823 -0.053646 0.000000
9 Au 1 5.538610 5.538610 -0.077219 0.000000
10 Au 1 5.523947 5.523947 -0.047894 -0.000000
11 Au 1 5.545437 5.545437 -0.090874 -0.000000
12 Au 1 5.514323 5.514323 -0.028646 0.000000
13 Au 1 5.512191 5.512191 -0.024382 -0.000000
14 Au 1 5.469030 5.469030 0.061939 0.000000
15 Au 1 5.473342 5.473342 0.053316 -0.000000
16 Au 1 5.482805 5.482805 0.034389 -0.000000
17 Au 1 5.481029 5.481029 0.037943 -0.000000
18 Au 1 5.489743 5.489743 0.020515 0.000000
19 Au 1 5.461347 5.461347 0.077305 0.000000
20 Au 1 5.512880 5.512880 -0.025760 -0.000000
21 Au 1 5.531527 5.531527 -0.063054 0.000000
22 Au 1 5.522687 5.522687 -0.045374 0.000000
23 Au 1 5.479089 5.479089 0.041822 -0.000000
24 Au 1 5.523878 5.523878 -0.047755 0.000000
25 Au 1 5.467902 5.467902 0.064197 0.000000
26 Au 1 5.524056 5.524056 -0.048112 0.000000
27 Au 1 5.457520 5.457520 0.084960 0.000000
28 Au 1 5.530741 5.530741 -0.061481 0.000000
29 Au 1 5.466327 5.466327 0.067347 0.000000
30 Au 1 5.534540 5.534540 -0.069080 -0.000000
31 Au 1 5.452711 5.452711 0.094577 -0.000000
32 Au 1 5.508825 5.508825 -0.017649 -0.000000
33 Au 1 5.454548 5.454548 0.090903 0.000000
34 Au 1 5.529603 5.529603 -0.059206 0.000000
35 Au 1 5.541107 5.541107 -0.082213 -0.000000
36 Au 1 5.523223 5.523223 -0.046446 -0.000000
37 Au 1 5.517387 5.517387 -0.034775 0.000000
38 Au 1 5.479771 5.479771 0.040458 -0.000000
39 Au 1 5.480870 5.480870 0.038260 0.000000
40 Au 1 5.479018 5.479018 0.041965 0.000000
41 Au 1 5.484417 5.484417 0.031166 -0.000000
42 Au 1 5.480491 5.480491 0.039017 0.000000
43 Au 1 5.479522 5.479522 0.040956 -0.000000
44 Au 1 5.518093 5.518093 -0.036186 -0.000000
45 Au 1 5.537913 5.537913 -0.075826 -0.000000
46 Au 1 5.527891 5.527891 -0.055782 -0.000000
47 Au 1 5.458478 5.458478 0.083045 -0.000000
48 Au 1 5.534414 5.534414 -0.068828 0.000000
49 Au 1 5.473136 5.473136 0.053727 -0.000000
50 Au 1 5.524592 5.524592 -0.049185 0.000000
51 Au 1 5.497587 5.497587 0.004826 0.000000
52 Au 1 5.567101 5.567101 -0.134203 -0.000000
53 Au 1 5.497367 5.497367 0.005266 0.000000
54 Au 1 5.551187 5.551187 -0.102375 -0.000000
55 Au 1 5.466459 5.466459 0.067082 -0.000000
56 Au 1 5.524131 5.524131 -0.048263 0.000000
57 Au 1 5.462546 5.462546 0.074908 0.000000
58 Au 1 5.533560 5.533560 -0.067121 0.000000
59 Au 1 5.537277 5.537277 -0.074553 0.000000
60 Au 1 5.526737 5.526737 -0.053475 0.000000
61 Au 1 5.508112 5.508112 -0.016224 0.000000
62 Au 1 5.450554 5.450554 0.098892 0.000000
63 Au 1 5.480013 5.480013 0.039974 -0.000000
64 Au 1 5.488406 5.488406 0.023189 -0.000000
65 Au 1 5.476115 5.476115 0.047770 0.000000
66 Au 1 5.470655 5.470655 0.058690 -0.000000
67 Au 1 5.467235 5.467235 0.065529 0.000000
68 Au 1 5.518345 5.518345 -0.036690 -0.000000
69 Au 1 5.545798 5.545798 -0.091596 0.000000
70 Au 1 5.524846 5.524846 -0.049691 -0.000000
71 Au 1 5.458792 5.458792 0.082417 -0.000000
72 Au 1 5.528076 5.528076 -0.056152 -0.000000
73 Au 1 5.455216 5.455216 0.089567 -0.000000
74 Au 1 5.508638 5.508638 -0.017277 0.000000
75 Au 1 5.475728 5.475728 0.048544 0.000000
76 Au 1 5.529370 5.529370 -0.058739 -0.000000
77 Au 1 5.456166 5.456166 0.087668 0.000000
78 Au 1 5.520522 5.520522 -0.041044 0.000000
79 Au 1 5.470492 5.470492 0.059015 -0.000000
80 Au 1 5.519516 5.519516 -0.039032 0.000000
81 Au 1 5.478607 5.478607 0.042786 0.000000
82 Au 1 5.525986 5.525986 -0.051972 -0.000000
83 Au 1 5.524542 5.524542 -0.049084 -0.000000
84 Au 1 5.525654 5.525654 -0.051308 -0.000000
85 Au 1 5.526429 5.526429 -0.052858 0.000000
86 Au 1 5.514244 5.514244 -0.028487 -0.000000
87 Au 1 5.520550 5.520550 -0.041100 0.000000
88 Au 1 5.511986 5.511986 -0.023971 0.000000
89 Au 1 5.516907 5.516907 -0.033815 0.000000
90 Au 1 5.532875 5.532875 -0.065750 0.000000
91 Au 1 5.522892 5.522892 -0.045784 -0.000000
92 Au 1 5.542922 5.542922 -0.085844 0.000000
93 Au 1 5.530821 5.530821 -0.061643 -0.000000
94 Au 1 5.536749 5.536749 -0.073497 -0.000000
95 Au 1 5.522022 5.522022 -0.044044 -0.000000
96 Au 1 5.528007 5.528007 -0.056014 0.000000
97 Au 1 5.496939 5.496939 0.006123 -0.000000
98 Au 1 5.474106 5.474106 0.051789 -0.000000
99 Au 1 5.475115 5.475115 0.049770 -0.000000
100 Au 1 5.496247 5.496247 0.007506 0.000000
101 Au 1 5.497183 5.497183 0.005634 0.000000
102 Au 1 5.469645 5.469645 0.060711 -0.000000
103 Au 1 5.477385 5.477385 0.045231 0.000000
104 Au 1 5.446969 5.446969 0.106063 -0.000000
105 Au 1 5.472905 5.472905 0.054190 0.000000
106 Au 1 5.445851 5.445851 0.108299 0.000000
107 Au 1 5.502052 5.502052 -0.004103 -0.000000
108 Au 1 5.469000 5.469000 0.062000 0.000000
109 Au 1 5.472718 5.472718 0.054564 -0.000000
110 Au 1 5.478296 5.478296 0.043407 -0.000000
111 Au 1 5.451477 5.451477 0.097047 0.000000
112 Au 1 5.462062 5.462062 0.075876 -0.000000
113 Au 1 5.455347 5.455347 0.089306 0.000000
114 Au 1 5.454099 5.454099 0.091802 -0.000000
115 Au 1 5.469056 5.469056 0.061887 0.000000
116 Au 1 5.478366 5.478366 0.043269 0.000000
117 Au 1 5.481125 5.481125 0.037750 -0.000000
118 Au 1 5.513740 5.513740 -0.027480 0.000000
119 Au 1 5.451142 5.451142 0.097716 -0.000000
120 Au 1 5.481811 5.481811 0.036377 -0.000000
121 Au 1 5.449874 5.449874 0.100253 -0.000000
122 Au 1 5.484073 5.484073 0.031854 -0.000000
123 Au 1 5.472909 5.472909 0.054182 -0.000000
124 Au 1 5.499202 5.499202 0.001595 0.000000
125 Au 1 5.484265 5.484265 0.031470 -0.000000
126 Au 1 5.464435 5.464435 0.071131 0.000000
127 Au 1 5.458931 5.458931 0.082139 -0.000000
128 Au 1 5.483076 5.483076 0.033848 0.000000
129 Au 1 5.506086 5.506086 -0.012172 0.000000
130 Au 1 5.493581 5.493581 0.012838 -0.000000
131 Au 1 5.488601 5.488601 0.022799 -0.000000
132 Au 1 5.493872 5.493872 0.012256 -0.000000
133 Au 1 5.504009 5.504009 -0.008019 -0.000000
134 Au 1 5.529978 5.529978 -0.059957 0.000000
135 Au 1 5.521121 5.521121 -0.042241 -0.000000
136 Au 1 5.513421 5.513421 -0.026842 -0.000000
137 Au 1 5.530772 5.530772 -0.061545 0.000000
138 Au 1 5.500895 5.500895 -0.001789 -0.000000
139 Au 1 5.552862 5.552862 -0.105724 -0.000000
140 Au 1 5.489733 5.489733 0.020535 0.000000
141 Au 1 5.494468 5.494468 0.011064 0.000000
142 Au 1 5.529161 5.529161 -0.058321 -0.000000
143 Au 1 5.504962 5.504962 -0.009925 0.000000
144 Au 1 5.517015 5.517015 -0.034031 -0.000000
145 Au 1 5.524416 5.524416 -0.048833 0.000000
146 Au 1 5.501392 5.501392 -0.002785 0.000000
147 Au 1 5.534422 5.534422 -0.068843 -0.000000
148 Au 1 5.491612 5.491612 0.016777 -0.000000
149 Au 1 5.489896 5.489896 0.020207 0.000000
150 Au 1 5.542667 5.542667 -0.085335 0.000000
151 Au 1 5.503788 5.503788 -0.007576 0.000000
152 Au 1 5.519549 5.519549 -0.039099 -0.000000
153 Au 1 5.517785 5.517785 -0.035571 0.000000
154 Au 1 5.511551 5.511551 -0.023101 -0.000000
155 Au 1 5.531272 5.531272 -0.062543 -0.000000
156 Au 1 5.502230 5.502230 -0.004460 0.000000
157 Au 1 5.500963 5.500963 -0.001926 0.000000
158 Au 1 5.496953 5.496953 0.006095 0.000000
159 Au 1 5.507015 5.507015 -0.014030 -0.000000
160 Au 1 5.516637 5.516637 -0.033274 -0.000000
161 C 2 1.993468 1.993468 0.013064 0.000000
162 C 2 1.997406 1.997406 0.005188 -0.000000
163 C 2 1.997619 1.997619 0.004763 -0.000000
164 C 2 2.001460 2.001460 -0.002919 -0.000000
165 C 2 1.996280 1.996280 0.007441 -0.000000
166 C 2 2.002594 2.002594 -0.005188 -0.000000
167 C 2 1.996874 1.996874 0.006252 0.000000
168 C 2 1.992873 1.992873 0.014254 0.000000
169 C 2 2.000135 2.000135 -0.000271 -0.000000
170 C 2 1.998340 1.998340 0.003320 0.000000
171 C 2 1.997162 1.997162 0.005676 0.000000
172 C 2 1.996585 1.996585 0.006830 0.000000
173 C 2 1.998896 1.998896 0.002207 0.000000
174 C 2 2.004368 2.004368 -0.008735 0.000000
175 C 2 2.004316 2.004316 -0.008632 0.000000
176 C 2 1.997547 1.997547 0.004906 -0.000000
177 C 2 1.996009 1.996009 0.007983 0.000000
178 C 2 1.992734 1.992734 0.014532 -0.000000
179 C 2 1.995259 1.995259 0.009482 -0.000000
180 C 2 1.994786 1.994786 0.010429 0.000000
181 C 2 1.978694 1.978694 0.042612 -0.000000
182 C 2 1.998214 1.998214 0.003572 0.000000
183 C 2 1.999604 1.999604 0.000792 -0.000000
184 C 2 1.992108 1.992108 0.015785 -0.000000
185 C 2 2.001001 2.001001 -0.002001 -0.000000
186 C 2 2.002124 2.002124 -0.004249 0.000000
187 C 2 2.001724 2.001724 -0.003449 0.000000
188 C 2 2.003993 2.003993 -0.007987 0.000000
189 C 2 1.994748 1.994748 0.010504 -0.000000
190 C 2 2.000060 2.000060 -0.000120 0.000000
191 C 2 2.043694 2.043694 -0.087388 0.000000
192 C 2 1.980453 1.980453 0.039095 0.000000
193 C 2 1.997057 1.997057 0.005885 0.000000
194 C 2 1.994982 1.994982 0.010037 -0.000000
195 C 2 1.998114 1.998114 0.003771 -0.000000
196 C 2 2.004687 2.004687 -0.009373 -0.000000
197 C 2 2.008708 2.008708 -0.017416 -0.000000
198 C 2 2.001085 2.001085 -0.002170 -0.000000
199 C 2 1.991786 1.991786 0.016427 -0.000000
200 C 2 1.995505 1.995505 0.008990 -0.000000
201 C 2 1.992028 1.992028 0.015943 0.000000
202 C 2 1.997915 1.997915 0.004170 0.000000
203 C 2 2.001015 2.001015 -0.002030 -0.000000
204 C 2 1.977750 1.977750 0.044499 -0.000000
205 C 2 2.003485 2.003485 -0.006970 0.000000
206 C 2 1.990775 1.990775 0.018450 -0.000000
207 C 2 1.996323 1.996323 0.007354 0.000000
208 C 2 2.005743 2.005743 -0.011486 -0.000000
209 C 2 1.999624 1.999624 0.000752 -0.000000
210 C 2 2.001006 2.001006 -0.002011 0.000000
211 C 2 2.001461 2.001461 -0.002922 0.000000
212 C 2 1.990269 1.990269 0.019462 0.000000
213 C 2 2.008052 2.008052 -0.016105 -0.000000
214 C 2 2.000878 2.000878 -0.001755 0.000000
215 C 2 1.996818 1.996818 0.006363 0.000000
216 C 2 1.997534 1.997534 0.004932 -0.000000
217 C 2 1.997323 1.997323 0.005353 -0.000000
218 C 2 1.996106 1.996106 0.007788 -0.000000
219 C 2 1.992462 1.992462 0.015077 -0.000000
220 C 2 2.001678 2.001678 -0.003357 -0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 -0.000 -0.029
2 Au 1 11.000 5.510 5.510 -0.000 -0.020
3 Au 1 11.000 5.511 5.511 -0.000 -0.023
4 Au 1 11.000 5.513 5.513 0.000 -0.026
5 Au 1 11.000 5.506 5.506 0.000 -0.012
6 Au 1 11.000 5.504 5.504 -0.000 -0.009
7 Au 1 11.000 5.510 5.510 -0.000 -0.020
8 Au 1 11.000 5.506 5.506 -0.000 -0.013
9 Au 1 11.000 5.508 5.508 -0.000 -0.015
10 Au 1 11.000 5.504 5.504 -0.000 -0.007
11 Au 1 11.000 5.504 5.504 -0.000 -0.008
12 Au 1 11.000 5.510 5.510 -0.000 -0.020
13 Au 1 11.000 5.514 5.514 0.000 -0.028
14 Au 1 11.000 5.498 5.498 -0.000 0.005
15 Au 1 11.000 5.499 5.499 -0.000 0.002
16 Au 1 11.000 5.504 5.504 -0.000 -0.008
17 Au 1 11.000 5.499 5.499 0.000 0.001
18 Au 1 11.000 5.502 5.502 -0.000 -0.004
19 Au 1 11.000 5.494 5.494 0.000 0.012
20 Au 1 11.000 5.510 5.510 0.000 -0.021
21 Au 1 11.000 5.510 5.510 0.000 -0.019
22 Au 1 11.000 5.503 5.503 0.000 -0.007
23 Au 1 11.000 5.477 5.477 0.000 0.047
24 Au 1 11.000 5.518 5.518 -0.000 -0.036
25 Au 1 11.000 5.482 5.482 0.000 0.037
26 Au 1 11.000 5.517 5.517 -0.000 -0.034
27 Au 1 11.000 5.481 5.481 -0.000 0.037
28 Au 1 11.000 5.576 5.576 0.000 -0.153
29 Au 1 11.000 5.487 5.487 0.000 0.026
30 Au 1 11.000 5.522 5.522 0.000 -0.044
31 Au 1 11.000 5.481 5.481 -0.000 0.038
32 Au 1 11.000 5.535 5.535 -0.000 -0.071
33 Au 1 11.000 5.481 5.481 0.000 0.037
34 Au 1 11.000 5.510 5.510 -0.000 -0.021
35 Au 1 11.000 5.503 5.503 0.000 -0.007
36 Au 1 11.000 5.504 5.504 -0.000 -0.007
37 Au 1 11.000 5.510 5.510 0.000 -0.019
38 Au 1 11.000 5.500 5.500 0.000 -0.000
39 Au 1 11.000 5.504 5.504 -0.000 -0.009
40 Au 1 11.000 5.506 5.506 0.000 -0.012
41 Au 1 11.000 5.505 5.505 0.000 -0.011
42 Au 1 11.000 5.505 5.505 -0.000 -0.011
43 Au 1 11.000 5.499 5.499 -0.000 0.002
44 Au 1 11.000 5.510 5.510 0.000 -0.020
45 Au 1 11.000 5.506 5.506 -0.000 -0.012
46 Au 1 11.000 5.507 5.507 -0.000 -0.014
47 Au 1 11.000 5.482 5.482 0.000 0.036
48 Au 1 11.000 5.532 5.532 -0.000 -0.064
49 Au 1 11.000 5.488 5.488 0.000 0.023
50 Au 1 11.000 5.579 5.579 0.000 -0.159
51 Au 1 11.000 5.492 5.492 0.000 0.017
52 Au 1 11.000 5.678 5.678 -0.000 -0.357
53 Au 1 11.000 5.492 5.492 0.000 0.017
54 Au 1 11.000 5.617 5.617 -0.000 -0.235
55 Au 1 11.000 5.486 5.486 0.000 0.027
56 Au 1 11.000 5.576 5.576 -0.000 -0.153
57 Au 1 11.000 5.481 5.481 -0.000 0.037
58 Au 1 11.000 5.523 5.523 -0.000 -0.047
59 Au 1 11.000 5.507 5.507 0.000 -0.014
60 Au 1 11.000 5.507 5.507 -0.000 -0.014
61 Au 1 11.000 5.512 5.512 0.000 -0.023
62 Au 1 11.000 5.497 5.497 0.000 0.006
63 Au 1 11.000 5.502 5.502 0.000 -0.005
64 Au 1 11.000 5.501 5.501 0.000 -0.002
65 Au 1 11.000 5.505 5.505 -0.000 -0.010
66 Au 1 11.000 5.500 5.500 0.000 0.001
67 Au 1 11.000 5.499 5.499 -0.000 0.003
68 Au 1 11.000 5.512 5.512 -0.000 -0.025
69 Au 1 11.000 5.503 5.503 0.000 -0.007
70 Au 1 11.000 5.504 5.504 -0.000 -0.008
71 Au 1 11.000 5.481 5.481 0.000 0.038
72 Au 1 11.000 5.508 5.508 -0.000 -0.016
73 Au 1 11.000 5.481 5.481 -0.000 0.038
74 Au 1 11.000 5.553 5.553 0.000 -0.106
75 Au 1 11.000 5.488 5.488 0.000 0.023
76 Au 1 11.000 5.529 5.529 0.000 -0.059
77 Au 1 11.000 5.482 5.482 -0.000 0.035
78 Au 1 11.000 5.588 5.588 0.000 -0.176
79 Au 1 11.000 5.482 5.482 0.000 0.037
80 Au 1 11.000 5.515 5.515 -0.000 -0.030
81 Au 1 11.000 5.478 5.478 0.000 0.044
82 Au 1 11.000 5.521 5.521 -0.000 -0.041
83 Au 1 11.000 5.511 5.511 -0.000 -0.022
84 Au 1 11.000 5.502 5.502 -0.000 -0.004
85 Au 1 11.000 5.514 5.514 0.000 -0.028
86 Au 1 11.000 5.509 5.509 -0.000 -0.018
87 Au 1 11.000 5.509 5.509 0.000 -0.018
88 Au 1 11.000 5.512 5.512 -0.000 -0.024
89 Au 1 11.000 5.509 5.509 0.000 -0.017
90 Au 1 11.000 5.507 5.507 0.000 -0.015
91 Au 1 11.000 5.503 5.503 0.000 -0.007
92 Au 1 11.000 5.512 5.512 -0.000 -0.023
93 Au 1 11.000 5.506 5.506 0.000 -0.013
94 Au 1 11.000 5.516 5.516 -0.000 -0.032
95 Au 1 11.000 5.503 5.503 0.000 -0.006
96 Au 1 11.000 5.508 5.508 -0.000 -0.016
97 Au 1 11.000 5.511 5.511 -0.000 -0.021
98 Au 1 11.000 5.509 5.509 -0.000 -0.019
99 Au 1 11.000 5.508 5.508 -0.000 -0.016
100 Au 1 11.000 5.519 5.519 0.000 -0.038
101 Au 1 11.000 5.510 5.510 0.000 -0.021
102 Au 1 11.000 5.489 5.489 -0.000 0.022
103 Au 1 11.000 5.488 5.488 -0.000 0.024
104 Au 1 11.000 5.493 5.493 -0.000 0.014
105 Au 1 11.000 5.489 5.489 -0.000 0.021
106 Au 1 11.000 5.490 5.490 0.000 0.020
107 Au 1 11.000 5.486 5.486 0.000 0.028
108 Au 1 11.000 5.508 5.508 0.000 -0.017
109 Au 1 11.000 5.509 5.509 -0.000 -0.018
110 Au 1 11.000 5.490 5.490 -0.000 0.021
111 Au 1 11.000 5.491 5.491 0.000 0.017
112 Au 1 11.000 5.495 5.495 0.000 0.009
113 Au 1 11.000 5.496 5.496 -0.000 0.008
114 Au 1 11.000 5.491 5.491 -0.000 0.018
115 Au 1 11.000 5.490 5.490 0.000 0.021
116 Au 1 11.000 5.508 5.508 0.000 -0.016
117 Au 1 11.000 5.507 5.507 0.000 -0.014
118 Au 1 11.000 5.485 5.485 0.000 0.030
119 Au 1 11.000 5.490 5.490 -0.000 0.019
120 Au 1 11.000 5.489 5.489 -0.000 0.022
121 Au 1 11.000 5.492 5.492 -0.000 0.016
122 Au 1 11.000 5.487 5.487 0.000 0.026
123 Au 1 11.000 5.489 5.489 -0.000 0.022
124 Au 1 11.000 5.510 5.510 -0.000 -0.019
125 Au 1 11.000 5.520 5.520 0.000 -0.040
126 Au 1 11.000 5.508 5.508 0.000 -0.017
127 Au 1 11.000 5.511 5.511 -0.000 -0.022
128 Au 1 11.000 5.511 5.511 -0.000 -0.022
129 Au 1 11.000 5.500 5.500 0.000 0.001
130 Au 1 11.000 5.500 5.500 -0.000 0.001
131 Au 1 11.000 5.501 5.501 -0.000 -0.002
132 Au 1 11.000 5.504 5.504 0.000 -0.008
133 Au 1 11.000 5.500 5.500 0.000 0.001
134 Au 1 11.000 5.488 5.488 -0.000 0.024
135 Au 1 11.000 5.487 5.487 -0.000 0.026
136 Au 1 11.000 5.497 5.497 0.000 0.006
137 Au 1 11.000 5.487 5.487 0.000 0.026
138 Au 1 11.000 5.491 5.491 0.000 0.018
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.503 5.503 0.000 -0.005
141 Au 1 11.000 5.501 5.501 0.000 -0.002
142 Au 1 11.000 5.488 5.488 -0.000 0.024
143 Au 1 11.000 5.497 5.497 -0.000 0.006
144 Au 1 11.000 5.506 5.506 -0.000 -0.012
145 Au 1 11.000 5.505 5.505 -0.000 -0.010
146 Au 1 11.000 5.496 5.496 -0.000 0.007
147 Au 1 11.000 5.487 5.487 -0.000 0.026
148 Au 1 11.000 5.501 5.501 0.000 -0.001
149 Au 1 11.000 5.500 5.500 0.000 0.000
150 Au 1 11.000 5.483 5.483 -0.000 0.033
151 Au 1 11.000 5.494 5.494 0.000 0.012
152 Au 1 11.000 5.489 5.489 -0.000 0.023
153 Au 1 11.000 5.499 5.499 -0.000 0.003
154 Au 1 11.000 5.488 5.488 -0.000 0.024
155 Au 1 11.000 5.488 5.488 -0.000 0.023
156 Au 1 11.000 5.498 5.498 -0.000 0.003
157 Au 1 11.000 5.503 5.503 -0.000 -0.007
158 Au 1 11.000 5.500 5.500 -0.000 -0.001
159 Au 1 11.000 5.502 5.502 -0.000 -0.004
160 Au 1 11.000 5.501 5.501 -0.000 -0.001
161 C 2 4.000 1.996 1.996 0.000 0.008
162 C 2 4.000 1.996 1.996 0.000 0.007
163 C 2 4.000 1.999 1.999 -0.000 0.002
164 C 2 4.000 2.000 2.000 -0.000 -0.001
165 C 2 4.000 1.998 1.998 -0.000 0.003
166 C 2 4.000 2.000 2.000 -0.000 0.001
167 C 2 4.000 1.980 1.980 -0.000 0.040
168 C 2 4.000 1.986 1.986 -0.000 0.028
169 C 2 4.000 2.000 2.000 -0.000 0.000
170 C 2 4.000 1.999 1.999 0.000 0.001
171 C 2 4.000 1.994 1.994 0.000 0.013
172 C 2 4.000 1.998 1.998 -0.000 0.003
173 C 2 4.000 1.999 1.999 0.000 0.001
174 C 2 4.000 2.000 2.000 -0.000 -0.001
175 C 2 4.000 1.999 1.999 0.000 0.001
176 C 2 4.000 2.000 2.000 -0.000 -0.000
177 C 2 4.000 1.998 1.998 -0.000 0.003
178 C 2 4.000 1.990 1.990 -0.000 0.021
179 C 2 4.000 1.939 1.939 -0.000 0.122
180 C 2 4.000 1.938 1.938 -0.000 0.123
181 C 2 4.000 1.919 1.919 -0.000 0.163
182 C 2 4.000 1.966 1.966 -0.000 0.067
183 C 2 4.000 1.931 1.931 -0.000 0.137
184 C 2 4.000 1.982 1.982 -0.000 0.037
185 C 2 4.000 2.000 2.000 -0.000 -0.001
186 C 2 4.000 2.001 2.001 -0.000 -0.001
187 C 2 4.000 1.994 1.994 0.000 0.013
188 C 2 4.000 1.996 1.996 0.000 0.009
189 C 2 4.000 1.997 1.997 -0.000 0.005
190 C 2 4.000 2.000 2.000 -0.000 -0.001
191 C 2 4.000 1.863 1.863 0.000 0.275
192 C 2 4.000 1.925 1.925 0.000 0.150
193 C 2 4.000 1.993 1.993 -0.000 0.015
194 C 2 4.000 1.998 1.998 -0.000 0.004
195 C 2 4.000 1.999 1.999 -0.000 0.002
196 C 2 4.000 1.997 1.997 -0.000 0.007
197 C 2 4.000 2.003 2.003 -0.000 -0.005
198 C 2 4.000 1.997 1.997 0.000 0.007
199 C 2 4.000 1.983 1.983 -0.000 0.034
200 C 2 4.000 1.997 1.997 -0.000 0.006
201 C 2 4.000 1.958 1.958 -0.000 0.083
202 C 2 4.000 1.990 1.990 -0.000 0.020
203 C 2 4.000 1.981 1.981 -0.000 0.037
204 C 2 4.000 1.952 1.952 -0.000 0.096
205 C 2 4.000 2.002 2.002 0.000 -0.004
206 C 2 4.000 1.997 1.997 -0.000 0.006
207 C 2 4.000 1.997 1.997 0.000 0.005
208 C 2 4.000 1.998 1.998 -0.000 0.003
209 C 2 4.000 1.999 1.999 0.000 0.002
210 C 2 4.000 2.000 2.000 -0.000 -0.001
211 C 2 4.000 1.973 1.973 0.000 0.053
212 C 2 4.000 1.996 1.996 -0.000 0.009
213 C 2 4.000 2.003 2.003 -0.000 -0.005
214 C 2 4.000 2.000 2.000 0.000 0.001
215 C 2 4.000 1.996 1.996 0.000 0.007
216 C 2 4.000 1.997 1.997 -0.000 0.006
217 C 2 4.000 2.001 2.001 -0.000 -0.002
218 C 2 4.000 2.000 2.000 0.000 -0.000
219 C 2 4.000 1.993 1.993 -0.000 0.013
220 C 2 4.000 2.001 2.001 -0.000 -0.002
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.115194069744575
-------- Informations at step = 6 ------------
Optimization Method = BFGS
Total Energy = -5655.1151940697
Real energy change = -0.0512647648
Predicted change in energy = -0.0580458652
Scaling factor = 0.5899106337
Step size = 0.3051079975
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1868.320
Convergence check :
Max. step size = 0.3051079975
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0713922628
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0241982553
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0033464244
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 7
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.1 0.09311308 -5654.6002710167 -5.65E+03
2 Broy./Diag. 0.40E+00 34.3 0.01704355 -5655.5919884503 -9.92E-01
3 Broy./Diag. 0.40E+00 34.6 0.00700198 -5655.4185783862 1.73E-01
4 Broy./Diag. 0.40E+00 34.8 0.01043033 -5655.0714988112 3.47E-01
5 Broy./Diag. 0.40E+00 35.0 0.00672163 -5655.1854460457 -1.14E-01
6 Broy./Diag. 0.40E+00 35.2 0.00279199 -5655.1060088320 7.94E-02
7 Broy./Diag. 0.40E+00 35.5 0.00166057 -5655.0882540857 1.78E-02
8 Broy./Diag. 0.40E+00 35.9 0.00054951 -5655.1154076825 -2.72E-02
9 Broy./Diag. 0.40E+00 36.2 0.00022887 -5655.1257393033 -1.03E-02
10 Broy./Diag. 0.40E+00 36.7 0.00010941 -5655.1247260098 1.01E-03
11 Broy./Diag. 0.40E+00 36.7 0.00014492 -5655.1280514129 -3.33E-03
12 Broy./Diag. 0.40E+00 36.8 0.00010348 -5655.1293217030 -1.27E-03
13 Broy./Diag. 0.40E+00 36.8 0.00004814 -5655.1304451982 -1.12E-03
14 Broy./Diag. 0.40E+00 36.8 0.00003494 -5655.1325199601 -2.07E-03
15 Broy./Diag. 0.40E+00 36.8 0.00002901 -5655.1343758295 -1.86E-03
16 Broy./Diag. 0.40E+00 36.8 0.00003052 -5655.1352683547 -8.93E-04
17 Broy./Diag. 0.40E+00 36.9 0.00002059 -5655.1361350393 -8.67E-04
18 Broy./Diag. 0.40E+00 36.8 0.00001622 -5655.1366201748 -4.85E-04
19 Broy./Diag. 0.40E+00 36.9 0.00001455 -5655.1368966420 -2.76E-04
20 Broy./Diag. 0.40E+00 36.9 0.00000982 -5655.1368117608 8.49E-05
21 Broy./Diag. 0.40E+00 36.9 0.00000979 -5655.1368209170 -9.16E-06
22 Broy./Diag. 0.40E+00 36.9 0.00000981 -5655.1367580655 6.29E-05
23 Broy./Diag. 0.40E+00 36.9 0.00000512 -5655.1367370512 2.10E-05
24 Broy./Diag. 0.40E+00 36.8 0.00000210 -5655.1367919456 -5.49E-05
25 Broy./Diag. 0.40E+00 36.9 0.00000218 -5655.1368615195 -6.96E-05
26 Broy./Diag. 0.40E+00 36.9 0.00000239 -5655.1369081889 -4.67E-05
27 Broy./Diag. 0.40E+00 36.9 0.00000217 -5655.1369359593 -2.78E-05
28 Broy./Diag. 0.40E+00 36.8 0.00000177 -5655.1369193651 1.66E-05
29 Broy./Diag. 0.40E+00 36.8 0.00000173 -5655.1368973801 2.20E-05
30 Broy./Diag. 0.40E+00 36.8 0.00000120 -5655.1368732518 2.41E-05
31 Broy./Diag. 0.40E+00 36.7 0.00000107 -5655.1368536429 1.96E-05
32 Broy./Diag. 0.40E+00 36.6 0.00000136 -5655.1368444779 9.17E-06
33 Broy./Diag. 0.40E+00 36.6 0.00000091 -5655.1368455902 -1.11E-06
34 Broy./Diag. 0.40E+00 36.5 0.00000045 -5655.1368444992 1.09E-06
35 Broy./Diag. 0.40E+00 36.6 0.00000026 -5655.1368428212 1.68E-06
36 Broy./Diag. 0.40E+00 36.6 0.00000029 -5655.1368377586 5.06E-06
37 Broy./Diag. 0.40E+00 36.7 0.00000040 -5655.1368325111 5.25E-06
38 Broy./Diag. 0.40E+00 36.8 0.00000029 -5655.1368233891 9.12E-06
39 Broy./Diag. 0.40E+00 36.8 0.00000028 -5655.1368182435 5.15E-06
40 Broy./Diag. 0.40E+00 36.9 0.00000021 -5655.1368159016 2.34E-06
41 Broy./Diag. 0.40E+00 36.9 0.00000015 -5655.1368137254 2.18E-06
42 Broy./Diag. 0.40E+00 36.9 0.00000021 -5655.1368129882 7.37E-07
43 Broy./Diag. 0.40E+00 37.0 0.00000017 -5655.1368133444 -3.56E-07
44 Broy./Diag. 0.40E+00 36.9 0.00000012 -5655.1368120001 1.34E-06
45 Broy./Diag. 0.40E+00 37.0 0.00000006 -5655.1368099062 2.09E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1999.9999999976 0.0000000024
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003059
Total charge density g-space grids: -0.0000003059
Overlap energy of the core charge distribution: 0.00606514241093
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.40537025118374
Hartree energy: 2128.03498891714253
Exchange-correlation energy: -945.96582495393591
Dispersion energy: -3.97904352935583
Electronic entropic energy: -0.00370581823795
Fermi energy: -0.09895333689876
Total energy: -5655.13680990617013
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.514160 5.514160 -0.028320 0.000000
2 Au 1 5.518927 5.518927 -0.037853 -0.000000
3 Au 1 5.513510 5.513510 -0.027020 -0.000000
4 Au 1 5.520559 5.520559 -0.041118 -0.000000
5 Au 1 5.526593 5.526593 -0.053187 -0.000000
6 Au 1 5.522613 5.522613 -0.045225 0.000000
7 Au 1 5.533147 5.533147 -0.066294 -0.000000
8 Au 1 5.525207 5.525207 -0.050413 -0.000000
9 Au 1 5.538389 5.538389 -0.076778 0.000000
10 Au 1 5.522453 5.522453 -0.044906 -0.000000
11 Au 1 5.546285 5.546285 -0.092570 -0.000000
12 Au 1 5.510633 5.510633 -0.021267 -0.000000
13 Au 1 5.513377 5.513377 -0.026753 -0.000000
14 Au 1 5.470350 5.470350 0.059301 -0.000000
15 Au 1 5.474697 5.474697 0.050607 0.000000
16 Au 1 5.485666 5.485666 0.028668 -0.000000
17 Au 1 5.484003 5.484003 0.031994 -0.000000
18 Au 1 5.492956 5.492956 0.014088 0.000000
19 Au 1 5.461753 5.461753 0.076494 -0.000000
20 Au 1 5.514550 5.514550 -0.029100 -0.000000
21 Au 1 5.530977 5.530977 -0.061953 0.000000
22 Au 1 5.521412 5.521412 -0.042825 -0.000000
23 Au 1 5.479458 5.479458 0.041084 -0.000000
24 Au 1 5.525096 5.525096 -0.050192 0.000000
25 Au 1 5.467246 5.467246 0.065508 -0.000000
26 Au 1 5.525495 5.525495 -0.050991 0.000000
27 Au 1 5.455185 5.455185 0.089629 -0.000000
28 Au 1 5.530194 5.530194 -0.060389 -0.000000
29 Au 1 5.465120 5.465120 0.069760 0.000000
30 Au 1 5.536302 5.536302 -0.072604 0.000000
31 Au 1 5.449770 5.449770 0.100460 -0.000000
32 Au 1 5.508700 5.508700 -0.017400 0.000000
33 Au 1 5.452184 5.452184 0.095631 -0.000000
34 Au 1 5.532107 5.532107 -0.064213 0.000000
35 Au 1 5.542154 5.542154 -0.084308 0.000000
36 Au 1 5.521966 5.521966 -0.043932 -0.000000
37 Au 1 5.519060 5.519060 -0.038120 0.000000
38 Au 1 5.482609 5.482609 0.034782 0.000000
39 Au 1 5.483811 5.483811 0.032379 0.000000
40 Au 1 5.478090 5.478090 0.043820 -0.000000
41 Au 1 5.484311 5.484311 0.031378 0.000000
42 Au 1 5.483125 5.483125 0.033751 0.000000
43 Au 1 5.482494 5.482494 0.035012 -0.000000
44 Au 1 5.519800 5.519800 -0.039600 -0.000000
45 Au 1 5.537739 5.537739 -0.075479 -0.000000
46 Au 1 5.526130 5.526130 -0.052260 0.000000
47 Au 1 5.457089 5.457089 0.085822 -0.000000
48 Au 1 5.535714 5.535714 -0.071428 -0.000000
49 Au 1 5.472545 5.472545 0.054911 -0.000000
50 Au 1 5.525341 5.525341 -0.050683 0.000000
51 Au 1 5.500288 5.500288 -0.000576 0.000000
52 Au 1 5.566556 5.566556 -0.133113 -0.000000
53 Au 1 5.500694 5.500694 -0.001389 0.000000
54 Au 1 5.550653 5.550653 -0.101306 -0.000000
55 Au 1 5.466426 5.466426 0.067148 0.000000
56 Au 1 5.524264 5.524264 -0.048528 -0.000000
57 Au 1 5.458711 5.458711 0.082578 0.000000
58 Au 1 5.534831 5.534831 -0.069662 -0.000000
59 Au 1 5.536999 5.536999 -0.073999 0.000000
60 Au 1 5.525435 5.525435 -0.050871 0.000000
61 Au 1 5.510026 5.510026 -0.020052 -0.000000
62 Au 1 5.453074 5.453074 0.093851 0.000000
63 Au 1 5.482932 5.482932 0.034135 0.000000
64 Au 1 5.491151 5.491151 0.017697 -0.000000
65 Au 1 5.477459 5.477459 0.045082 0.000000
66 Au 1 5.472461 5.472461 0.055078 -0.000000
67 Au 1 5.468729 5.468729 0.062542 0.000000
68 Au 1 5.518571 5.518571 -0.037142 -0.000000
69 Au 1 5.545481 5.545481 -0.090961 0.000000
70 Au 1 5.523727 5.523727 -0.047454 -0.000000
71 Au 1 5.454360 5.454360 0.091280 0.000000
72 Au 1 5.529590 5.529590 -0.059181 -0.000000
73 Au 1 5.453124 5.453124 0.093751 -0.000000
74 Au 1 5.509904 5.509904 -0.019808 -0.000000
75 Au 1 5.477639 5.477639 0.044723 0.000000
76 Au 1 5.528727 5.528727 -0.057454 -0.000000
77 Au 1 5.455038 5.455038 0.089925 0.000000
78 Au 1 5.522087 5.522087 -0.044174 -0.000000
79 Au 1 5.470734 5.470734 0.058533 0.000000
80 Au 1 5.519711 5.519711 -0.039422 0.000000
81 Au 1 5.477021 5.477021 0.045957 -0.000000
82 Au 1 5.527676 5.527676 -0.055352 -0.000000
83 Au 1 5.525583 5.525583 -0.051165 -0.000000
84 Au 1 5.523703 5.523703 -0.047406 -0.000000
85 Au 1 5.527784 5.527784 -0.055568 -0.000000
86 Au 1 5.515827 5.515827 -0.031654 -0.000000
87 Au 1 5.522135 5.522135 -0.044270 0.000000
88 Au 1 5.513429 5.513429 -0.026858 -0.000000
89 Au 1 5.517049 5.517049 -0.034098 -0.000000
90 Au 1 5.534058 5.534058 -0.068115 0.000000
91 Au 1 5.523879 5.523879 -0.047758 0.000000
92 Au 1 5.542112 5.542112 -0.084224 0.000000
93 Au 1 5.530126 5.530126 -0.060252 -0.000000
94 Au 1 5.537610 5.537610 -0.075219 0.000000
95 Au 1 5.523134 5.523134 -0.046267 -0.000000
96 Au 1 5.529240 5.529240 -0.058480 0.000000
97 Au 1 5.496354 5.496354 0.007293 0.000000
98 Au 1 5.473470 5.473470 0.053060 0.000000
99 Au 1 5.474589 5.474589 0.050821 0.000000
100 Au 1 5.496215 5.496215 0.007571 0.000000
101 Au 1 5.496816 5.496816 0.006369 -0.000000
102 Au 1 5.468963 5.468963 0.062075 0.000000
103 Au 1 5.476827 5.476827 0.046345 0.000000
104 Au 1 5.446375 5.446375 0.107249 -0.000000
105 Au 1 5.472867 5.472867 0.054265 -0.000000
106 Au 1 5.444441 5.444441 0.111118 0.000000
107 Au 1 5.502667 5.502667 -0.005335 0.000000
108 Au 1 5.468253 5.468253 0.063494 -0.000000
109 Au 1 5.472336 5.472336 0.055328 0.000000
110 Au 1 5.478176 5.478176 0.043647 -0.000000
111 Au 1 5.450571 5.450571 0.098857 -0.000000
112 Au 1 5.461629 5.461629 0.076742 -0.000000
113 Au 1 5.454817 5.454817 0.090365 0.000000
114 Au 1 5.453409 5.453409 0.093182 0.000000
115 Au 1 5.468916 5.468916 0.062168 0.000000
116 Au 1 5.477514 5.477514 0.044971 -0.000000
117 Au 1 5.480303 5.480303 0.039394 0.000000
118 Au 1 5.513217 5.513217 -0.026434 0.000000
119 Au 1 5.449837 5.449837 0.100325 0.000000
120 Au 1 5.481342 5.481342 0.037316 -0.000000
121 Au 1 5.449574 5.449574 0.100852 0.000000
122 Au 1 5.482768 5.482768 0.034464 -0.000000
123 Au 1 5.472419 5.472419 0.055162 0.000000
124 Au 1 5.499320 5.499320 0.001360 -0.000000
125 Au 1 5.483861 5.483861 0.032278 -0.000000
126 Au 1 5.462359 5.462359 0.075282 -0.000000
127 Au 1 5.457957 5.457957 0.084087 -0.000000
128 Au 1 5.482272 5.482272 0.035456 -0.000000
129 Au 1 5.505718 5.505718 -0.011437 0.000000
130 Au 1 5.492917 5.492917 0.014166 -0.000000
131 Au 1 5.487896 5.487896 0.024208 -0.000000
132 Au 1 5.493539 5.493539 0.012922 0.000000
133 Au 1 5.503594 5.503594 -0.007188 -0.000000
134 Au 1 5.529264 5.529264 -0.058529 -0.000000
135 Au 1 5.520252 5.520252 -0.040505 -0.000000
136 Au 1 5.512697 5.512697 -0.025394 0.000000
137 Au 1 5.529897 5.529897 -0.059794 -0.000000
138 Au 1 5.500702 5.500702 -0.001403 0.000000
139 Au 1 5.552009 5.552009 -0.104017 0.000000
140 Au 1 5.488918 5.488918 0.022164 -0.000000
141 Au 1 5.493671 5.493671 0.012659 0.000000
142 Au 1 5.528172 5.528172 -0.056344 -0.000000
143 Au 1 5.504231 5.504231 -0.008463 0.000000
144 Au 1 5.516319 5.516319 -0.032637 -0.000000
145 Au 1 5.523885 5.523885 -0.047769 -0.000000
146 Au 1 5.500735 5.500735 -0.001470 -0.000000
147 Au 1 5.533593 5.533593 -0.067186 0.000000
148 Au 1 5.491064 5.491064 0.017873 -0.000000
149 Au 1 5.489353 5.489353 0.021295 0.000000
150 Au 1 5.541717 5.541717 -0.083434 -0.000000
151 Au 1 5.503356 5.503356 -0.006712 0.000000
152 Au 1 5.518776 5.518776 -0.037553 0.000000
153 Au 1 5.517225 5.517225 -0.034450 -0.000000
154 Au 1 5.511003 5.511003 -0.022005 0.000000
155 Au 1 5.530530 5.530530 -0.061060 -0.000000
156 Au 1 5.501835 5.501835 -0.003670 0.000000
157 Au 1 5.500517 5.500517 -0.001034 -0.000000
158 Au 1 5.496137 5.496137 0.007726 0.000000
159 Au 1 5.506074 5.506074 -0.012148 0.000000
160 Au 1 5.516347 5.516347 -0.032694 -0.000000
161 C 2 1.996533 1.996533 0.006935 0.000000
162 C 2 1.993841 1.993841 0.012318 -0.000000
163 C 2 1.999579 1.999579 0.000842 -0.000000
164 C 2 1.997761 1.997761 0.004477 -0.000000
165 C 2 1.999653 1.999653 0.000694 0.000000
166 C 2 1.997407 1.997407 0.005186 0.000000
167 C 2 1.992459 1.992459 0.015082 -0.000000
168 C 2 1.996660 1.996660 0.006681 -0.000000
169 C 2 1.998734 1.998734 0.002531 -0.000000
170 C 2 2.002938 2.002938 -0.005875 0.000000
171 C 2 1.992552 1.992552 0.014895 0.000000
172 C 2 1.999381 1.999381 0.001238 0.000000
173 C 2 2.001865 2.001865 -0.003729 0.000000
174 C 2 1.999809 1.999809 0.000381 -0.000000
175 C 2 2.001675 2.001675 -0.003350 -0.000000
176 C 2 1.999245 1.999245 0.001509 0.000000
177 C 2 1.997463 1.997463 0.005074 -0.000000
178 C 2 1.995041 1.995041 0.009918 0.000000
179 C 2 1.995891 1.995891 0.008218 0.000000
180 C 2 1.994472 1.994472 0.011056 -0.000000
181 C 2 1.984387 1.984387 0.031226 -0.000000
182 C 2 1.995249 1.995249 0.009502 0.000000
183 C 2 1.997921 1.997921 0.004158 -0.000000
184 C 2 1.995792 1.995792 0.008415 0.000000
185 C 2 1.997954 1.997954 0.004091 -0.000000
186 C 2 1.998824 1.998824 0.002352 0.000000
187 C 2 2.004843 2.004843 -0.009686 0.000000
188 C 2 2.002771 2.002771 -0.005542 -0.000000
189 C 2 2.002802 2.002802 -0.005604 0.000000
190 C 2 1.997142 1.997142 0.005717 -0.000000
191 C 2 2.039024 2.039024 -0.078047 0.000000
192 C 2 1.980037 1.980037 0.039925 0.000000
193 C 2 1.994370 1.994370 0.011259 -0.000000
194 C 2 1.999176 1.999176 0.001649 0.000000
195 C 2 2.002748 2.002748 -0.005497 0.000000
196 C 2 2.002286 2.002286 -0.004571 -0.000000
197 C 2 1.998244 1.998244 0.003512 -0.000000
198 C 2 2.003022 2.003022 -0.006043 0.000000
199 C 2 1.992637 1.992637 0.014726 -0.000000
200 C 2 1.995890 1.995890 0.008220 -0.000000
201 C 2 1.998214 1.998214 0.003571 -0.000000
202 C 2 1.993846 1.993846 0.012308 0.000000
203 C 2 1.997175 1.997175 0.005650 -0.000000
204 C 2 1.982806 1.982806 0.034387 -0.000000
205 C 2 1.998608 1.998608 0.002783 0.000000
206 C 2 1.999150 1.999150 0.001701 -0.000000
207 C 2 2.002662 2.002662 -0.005323 -0.000000
208 C 2 2.001072 2.001072 -0.002144 0.000000
209 C 2 1.998480 1.998480 0.003039 0.000000
210 C 2 1.999520 1.999520 0.000960 -0.000000
211 C 2 1.995817 1.995817 0.008365 0.000000
212 C 2 1.997787 1.997787 0.004426 -0.000000
213 C 2 2.002232 2.002232 -0.004464 -0.000000
214 C 2 2.000096 2.000096 -0.000191 -0.000000
215 C 2 1.995917 1.995917 0.008167 0.000000
216 C 2 1.996924 1.996924 0.006153 0.000000
217 C 2 2.000753 2.000753 -0.001506 -0.000000
218 C 2 1.998946 1.998946 0.002108 0.000000
219 C 2 1.992213 1.992213 0.015575 0.000000
220 C 2 1.996527 1.996527 0.006946 0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 -0.000 -0.030
2 Au 1 11.000 5.510 5.510 -0.000 -0.020
3 Au 1 11.000 5.512 5.512 -0.000 -0.024
4 Au 1 11.000 5.514 5.514 -0.000 -0.027
5 Au 1 11.000 5.506 5.506 -0.000 -0.013
6 Au 1 11.000 5.504 5.504 -0.000 -0.008
7 Au 1 11.000 5.512 5.512 0.000 -0.024
8 Au 1 11.000 5.505 5.505 0.000 -0.010
9 Au 1 11.000 5.509 5.509 0.000 -0.018
10 Au 1 11.000 5.502 5.502 -0.000 -0.005
11 Au 1 11.000 5.506 5.506 -0.000 -0.012
12 Au 1 11.000 5.508 5.508 0.000 -0.016
13 Au 1 11.000 5.514 5.514 0.000 -0.028
14 Au 1 11.000 5.498 5.498 -0.000 0.004
15 Au 1 11.000 5.499 5.499 0.000 0.002
16 Au 1 11.000 5.505 5.505 -0.000 -0.010
17 Au 1 11.000 5.499 5.499 -0.000 0.001
18 Au 1 11.000 5.503 5.503 -0.000 -0.005
19 Au 1 11.000 5.494 5.494 -0.000 0.012
20 Au 1 11.000 5.511 5.511 -0.000 -0.021
21 Au 1 11.000 5.511 5.511 0.000 -0.022
22 Au 1 11.000 5.503 5.503 0.000 -0.005
23 Au 1 11.000 5.477 5.477 0.000 0.046
24 Au 1 11.000 5.518 5.518 0.000 -0.036
25 Au 1 11.000 5.482 5.482 0.000 0.036
26 Au 1 11.000 5.516 5.516 0.000 -0.033
27 Au 1 11.000 5.482 5.482 -0.000 0.037
28 Au 1 11.000 5.581 5.581 -0.000 -0.163
29 Au 1 11.000 5.488 5.488 -0.000 0.025
30 Au 1 11.000 5.522 5.522 -0.000 -0.044
31 Au 1 11.000 5.481 5.481 -0.000 0.037
32 Au 1 11.000 5.538 5.538 0.000 -0.076
33 Au 1 11.000 5.482 5.482 -0.000 0.036
34 Au 1 11.000 5.510 5.510 -0.000 -0.019
35 Au 1 11.000 5.505 5.505 -0.000 -0.010
36 Au 1 11.000 5.502 5.502 0.000 -0.005
37 Au 1 11.000 5.510 5.510 0.000 -0.019
38 Au 1 11.000 5.501 5.501 0.000 -0.001
39 Au 1 11.000 5.505 5.505 0.000 -0.010
40 Au 1 11.000 5.506 5.506 -0.000 -0.013
41 Au 1 11.000 5.506 5.506 -0.000 -0.012
42 Au 1 11.000 5.506 5.506 0.000 -0.012
43 Au 1 11.000 5.499 5.499 0.000 0.002
44 Au 1 11.000 5.510 5.510 -0.000 -0.019
45 Au 1 11.000 5.507 5.507 -0.000 -0.015
46 Au 1 11.000 5.506 5.506 0.000 -0.012
47 Au 1 11.000 5.482 5.482 -0.000 0.035
48 Au 1 11.000 5.532 5.532 -0.000 -0.064
49 Au 1 11.000 5.489 5.489 -0.000 0.022
50 Au 1 11.000 5.585 5.585 0.000 -0.169
51 Au 1 11.000 5.492 5.492 -0.000 0.016
52 Au 1 11.000 5.682 5.682 -0.000 -0.365
53 Au 1 11.000 5.492 5.492 -0.000 0.017
54 Au 1 11.000 5.619 5.619 0.000 -0.238
55 Au 1 11.000 5.487 5.487 -0.000 0.026
56 Au 1 11.000 5.580 5.580 -0.000 -0.160
57 Au 1 11.000 5.482 5.482 0.000 0.037
58 Au 1 11.000 5.524 5.524 -0.000 -0.048
59 Au 1 11.000 5.509 5.509 -0.000 -0.017
60 Au 1 11.000 5.505 5.505 0.000 -0.011
61 Au 1 11.000 5.511 5.511 -0.000 -0.023
62 Au 1 11.000 5.496 5.496 -0.000 0.007
63 Au 1 11.000 5.503 5.503 -0.000 -0.006
64 Au 1 11.000 5.501 5.501 -0.000 -0.002
65 Au 1 11.000 5.505 5.505 0.000 -0.010
66 Au 1 11.000 5.499 5.499 -0.000 0.001
67 Au 1 11.000 5.499 5.499 0.000 0.002
68 Au 1 11.000 5.512 5.512 -0.000 -0.025
69 Au 1 11.000 5.504 5.504 0.000 -0.008
70 Au 1 11.000 5.502 5.502 -0.000 -0.005
71 Au 1 11.000 5.481 5.481 -0.000 0.037
72 Au 1 11.000 5.509 5.509 0.000 -0.017
73 Au 1 11.000 5.482 5.482 0.000 0.037
74 Au 1 11.000 5.556 5.556 0.000 -0.112
75 Au 1 11.000 5.489 5.489 -0.000 0.023
76 Au 1 11.000 5.531 5.531 -0.000 -0.062
77 Au 1 11.000 5.482 5.482 0.000 0.035
78 Au 1 11.000 5.591 5.591 -0.000 -0.183
79 Au 1 11.000 5.482 5.482 0.000 0.036
80 Au 1 11.000 5.516 5.516 0.000 -0.032
81 Au 1 11.000 5.478 5.478 0.000 0.044
82 Au 1 11.000 5.520 5.520 -0.000 -0.040
83 Au 1 11.000 5.512 5.512 0.000 -0.023
84 Au 1 11.000 5.502 5.502 0.000 -0.004
85 Au 1 11.000 5.514 5.514 0.000 -0.028
86 Au 1 11.000 5.509 5.509 -0.000 -0.018
87 Au 1 11.000 5.509 5.509 -0.000 -0.017
88 Au 1 11.000 5.512 5.512 -0.000 -0.024
89 Au 1 11.000 5.510 5.510 0.000 -0.019
90 Au 1 11.000 5.507 5.507 -0.000 -0.015
91 Au 1 11.000 5.503 5.503 -0.000 -0.006
92 Au 1 11.000 5.513 5.513 -0.000 -0.026
93 Au 1 11.000 5.506 5.506 -0.000 -0.012
94 Au 1 11.000 5.517 5.517 -0.000 -0.034
95 Au 1 11.000 5.503 5.503 0.000 -0.006
96 Au 1 11.000 5.509 5.509 0.000 -0.019
97 Au 1 11.000 5.510 5.510 -0.000 -0.021
98 Au 1 11.000 5.509 5.509 0.000 -0.018
99 Au 1 11.000 5.508 5.508 -0.000 -0.016
100 Au 1 11.000 5.519 5.519 0.000 -0.037
101 Au 1 11.000 5.510 5.510 0.000 -0.020
102 Au 1 11.000 5.489 5.489 0.000 0.023
103 Au 1 11.000 5.488 5.488 0.000 0.024
104 Au 1 11.000 5.493 5.493 0.000 0.014
105 Au 1 11.000 5.489 5.489 0.000 0.022
106 Au 1 11.000 5.490 5.490 -0.000 0.021
107 Au 1 11.000 5.486 5.486 0.000 0.028
108 Au 1 11.000 5.508 5.508 0.000 -0.016
109 Au 1 11.000 5.509 5.509 -0.000 -0.017
110 Au 1 11.000 5.489 5.489 -0.000 0.021
111 Au 1 11.000 5.491 5.491 -0.000 0.018
112 Au 1 11.000 5.495 5.495 0.000 0.010
113 Au 1 11.000 5.496 5.496 0.000 0.008
114 Au 1 11.000 5.491 5.491 0.000 0.018
115 Au 1 11.000 5.489 5.489 -0.000 0.021
116 Au 1 11.000 5.508 5.508 0.000 -0.015
117 Au 1 11.000 5.507 5.507 -0.000 -0.014
118 Au 1 11.000 5.485 5.485 -0.000 0.030
119 Au 1 11.000 5.490 5.490 -0.000 0.020
120 Au 1 11.000 5.489 5.489 -0.000 0.022
121 Au 1 11.000 5.492 5.492 -0.000 0.016
122 Au 1 11.000 5.487 5.487 0.000 0.027
123 Au 1 11.000 5.489 5.489 0.000 0.023
124 Au 1 11.000 5.509 5.509 0.000 -0.019
125 Au 1 11.000 5.520 5.520 0.000 -0.040
126 Au 1 11.000 5.508 5.508 0.000 -0.016
127 Au 1 11.000 5.511 5.511 -0.000 -0.021
128 Au 1 11.000 5.511 5.511 -0.000 -0.021
129 Au 1 11.000 5.500 5.500 -0.000 0.001
130 Au 1 11.000 5.500 5.500 0.000 0.001
131 Au 1 11.000 5.501 5.501 -0.000 -0.002
132 Au 1 11.000 5.504 5.504 0.000 -0.008
133 Au 1 11.000 5.500 5.500 0.000 0.000
134 Au 1 11.000 5.488 5.488 0.000 0.024
135 Au 1 11.000 5.487 5.487 0.000 0.027
136 Au 1 11.000 5.497 5.497 0.000 0.006
137 Au 1 11.000 5.487 5.487 -0.000 0.026
138 Au 1 11.000 5.491 5.491 0.000 0.018
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.502 5.502 -0.000 -0.005
141 Au 1 11.000 5.501 5.501 -0.000 -0.002
142 Au 1 11.000 5.488 5.488 -0.000 0.024
143 Au 1 11.000 5.497 5.497 -0.000 0.006
144 Au 1 11.000 5.506 5.506 -0.000 -0.013
145 Au 1 11.000 5.505 5.505 -0.000 -0.010
146 Au 1 11.000 5.496 5.496 -0.000 0.007
147 Au 1 11.000 5.487 5.487 -0.000 0.026
148 Au 1 11.000 5.501 5.501 0.000 -0.001
149 Au 1 11.000 5.500 5.500 -0.000 0.000
150 Au 1 11.000 5.483 5.483 -0.000 0.033
151 Au 1 11.000 5.494 5.494 -0.000 0.012
152 Au 1 11.000 5.489 5.489 -0.000 0.023
153 Au 1 11.000 5.499 5.499 0.000 0.003
154 Au 1 11.000 5.488 5.488 -0.000 0.024
155 Au 1 11.000 5.488 5.488 0.000 0.023
156 Au 1 11.000 5.499 5.499 0.000 0.003
157 Au 1 11.000 5.503 5.503 -0.000 -0.007
158 Au 1 11.000 5.500 5.500 0.000 -0.000
159 Au 1 11.000 5.502 5.502 -0.000 -0.004
160 Au 1 11.000 5.501 5.501 -0.000 -0.001
161 C 2 4.000 1.996 1.996 0.000 0.008
162 C 2 4.000 1.995 1.995 0.000 0.010
163 C 2 4.000 2.000 2.000 -0.000 0.001
164 C 2 4.000 1.999 1.999 -0.000 0.002
165 C 2 4.000 1.999 1.999 0.000 0.001
166 C 2 4.000 1.999 1.999 -0.000 0.002
167 C 2 4.000 1.979 1.979 -0.000 0.043
168 C 2 4.000 1.986 1.986 -0.000 0.028
169 C 2 4.000 1.999 1.999 -0.000 0.002
170 C 2 4.000 2.001 2.001 0.000 -0.002
171 C 2 4.000 1.992 1.992 0.000 0.016
172 C 2 4.000 2.000 2.000 -0.000 0.000
173 C 2 4.000 2.001 2.001 0.000 -0.002
174 C 2 4.000 1.999 1.999 -0.000 0.002
175 C 2 4.000 2.000 2.000 -0.000 0.000
176 C 2 4.000 2.000 2.000 -0.000 -0.000
177 C 2 4.000 1.998 1.998 0.000 0.004
178 C 2 4.000 1.988 1.988 -0.000 0.024
179 C 2 4.000 1.937 1.937 -0.000 0.126
180 C 2 4.000 1.937 1.937 -0.000 0.127
181 C 2 4.000 1.913 1.913 -0.000 0.174
182 C 2 4.000 1.964 1.964 0.000 0.072
183 C 2 4.000 1.930 1.930 0.000 0.140
184 C 2 4.000 1.980 1.980 0.000 0.040
185 C 2 4.000 1.999 1.999 0.000 0.002
186 C 2 4.000 2.000 2.000 -0.000 0.001
187 C 2 4.000 1.994 1.994 0.000 0.013
188 C 2 4.000 1.995 1.995 -0.000 0.010
189 C 2 4.000 2.000 2.000 0.000 -0.001
190 C 2 4.000 1.999 1.999 0.000 0.002
191 C 2 4.000 1.863 1.863 0.000 0.274
192 C 2 4.000 1.923 1.923 -0.000 0.154
193 C 2 4.000 1.991 1.991 -0.000 0.018
194 C 2 4.000 1.999 1.999 -0.000 0.003
195 C 2 4.000 2.000 2.000 -0.000 -0.000
196 C 2 4.000 1.996 1.996 0.000 0.009
197 C 2 4.000 2.000 2.000 0.000 -0.000
198 C 2 4.000 1.997 1.997 0.000 0.006
199 C 2 4.000 1.983 1.983 -0.000 0.033
200 C 2 4.000 1.999 1.999 -0.000 0.003
201 C 2 4.000 1.954 1.954 -0.000 0.092
202 C 2 4.000 1.989 1.989 0.000 0.021
203 C 2 4.000 1.978 1.978 -0.000 0.044
204 C 2 4.000 1.950 1.950 -0.000 0.101
205 C 2 4.000 1.998 1.998 0.000 0.003
206 C 2 4.000 2.000 2.000 -0.000 -0.001
207 C 2 4.000 1.998 1.998 -0.000 0.003
208 C 2 4.000 1.998 1.998 0.000 0.005
209 C 2 4.000 1.999 1.999 0.000 0.001
210 C 2 4.000 2.000 2.000 -0.000 -0.001
211 C 2 4.000 1.972 1.972 -0.000 0.056
212 C 2 4.000 1.997 1.997 -0.000 0.007
213 C 2 4.000 2.001 2.001 0.000 -0.001
214 C 2 4.000 2.000 2.000 -0.000 -0.000
215 C 2 4.000 1.997 1.997 -0.000 0.006
216 C 2 4.000 1.999 1.999 0.000 0.001
217 C 2 4.000 2.000 2.000 -0.000 0.001
218 C 2 4.000 1.999 1.999 0.000 0.003
219 C 2 4.000 1.995 1.995 0.000 0.010
220 C 2 4.000 1.999 1.999 0.000 0.003
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.136807118249635
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -5655.1368071182
Real energy change = -0.0216130485
Predicted change in energy = -0.0182393844
Scaling factor = 0.5899106337
Step size = 0.1272350115
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1680.178
Convergence check :
Max. step size = 0.1272350115
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0313756042
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0083195174
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0019995775
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.0 0.05759230 -5654.8818221409 -5.65E+03
2 Broy./Diag. 0.40E+00 34.3 0.01255109 -5655.1383136269 -2.56E-01
3 Broy./Diag. 0.40E+00 34.6 0.00849076 -5654.9180591799 2.20E-01
4 Broy./Diag. 0.40E+00 34.6 0.00817310 -5655.2454899533 -3.27E-01
5 Broy./Diag. 0.40E+00 34.9 0.00568231 -5655.2357689267 9.72E-03
6 Broy./Diag. 0.40E+00 35.1 0.00246507 -5655.1895855598 4.62E-02
7 Broy./Diag. 0.40E+00 35.3 0.00057936 -5655.2051675241 -1.56E-02
8 Broy./Diag. 0.40E+00 35.6 0.00029412 -5655.1718407850 3.33E-02
9 Broy./Diag. 0.40E+00 36.0 0.00025268 -5655.1691005784 2.74E-03
10 Broy./Diag. 0.40E+00 36.4 0.00018094 -5655.1683663953 7.34E-04
11 Broy./Diag. 0.40E+00 36.4 0.00015990 -5655.1664239619 1.94E-03
12 Broy./Diag. 0.40E+00 36.5 0.00009383 -5655.1651538442 1.27E-03
13 Broy./Diag. 0.40E+00 36.4 0.00006925 -5655.1626561961 2.50E-03
14 Broy./Diag. 0.40E+00 36.5 0.00005007 -5655.1583343692 4.32E-03
15 Broy./Diag. 0.40E+00 36.5 0.00002988 -5655.1558160723 2.52E-03
16 Broy./Diag. 0.40E+00 36.5 0.00003155 -5655.1547775958 1.04E-03
17 Broy./Diag. 0.40E+00 36.7 0.00002504 -5655.1542712895 5.06E-04
18 Broy./Diag. 0.40E+00 36.7 0.00001266 -5655.1539323392 3.39E-04
19 Broy./Diag. 0.40E+00 36.8 0.00000894 -5655.1540681870 -1.36E-04
20 Broy./Diag. 0.40E+00 36.8 0.00001244 -5655.1539273678 1.41E-04
21 Broy./Diag. 0.40E+00 36.8 0.00001123 -5655.1534789348 4.48E-04
22 Broy./Diag. 0.40E+00 36.9 0.00000864 -5655.1533183237 1.61E-04
23 Broy./Diag. 0.40E+00 36.9 0.00000528 -5655.1533250834 -6.76E-06
24 Broy./Diag. 0.40E+00 36.9 0.00000377 -5655.1531895374 1.36E-04
25 Broy./Diag. 0.40E+00 36.9 0.00000247 -5655.1531982038 -8.67E-06
26 Broy./Diag. 0.40E+00 36.8 0.00000214 -5655.1532589056 -6.07E-05
27 Broy./Diag. 0.40E+00 37.0 0.00000231 -5655.1532552071 3.70E-06
28 Broy./Diag. 0.40E+00 36.9 0.00000145 -5655.1532226113 3.26E-05
29 Broy./Diag. 0.40E+00 36.8 0.00000101 -5655.1532356573 -1.30E-05
30 Broy./Diag. 0.40E+00 36.9 0.00000088 -5655.1532355847 7.26E-08
31 Broy./Diag. 0.40E+00 36.9 0.00000122 -5655.1532256938 9.89E-06
32 Broy./Diag. 0.40E+00 37.0 0.00000098 -5655.1532390944 -1.34E-05
33 Broy./Diag. 0.40E+00 36.9 0.00000067 -5655.1532632980 -2.42E-05
34 Broy./Diag. 0.40E+00 36.9 0.00000046 -5655.1532614396 1.86E-06
35 Broy./Diag. 0.40E+00 37.0 0.00000033 -5655.1532678650 -6.43E-06
36 Broy./Diag. 0.40E+00 36.9 0.00000028 -5655.1532769824 -9.12E-06
37 Broy./Diag. 0.40E+00 36.9 0.00000030 -5655.1532781059 -1.12E-06
38 Broy./Diag. 0.40E+00 36.9 0.00000023 -5655.1532791491 -1.04E-06
39 Broy./Diag. 0.40E+00 36.8 0.00000015 -5655.1532873252 -8.18E-06
40 Broy./Diag. 0.40E+00 36.9 0.00000018 -5655.1532924915 -5.17E-06
41 Broy./Diag. 0.40E+00 36.7 0.00000019 -5655.1532942349 -1.74E-06
42 Broy./Diag. 0.40E+00 36.8 0.00000018 -5655.1532988411 -4.61E-06
43 Broy./Diag. 0.40E+00 36.8 0.00000014 -5655.1533029970 -4.16E-06
44 Broy./Diag. 0.40E+00 36.8 0.00000009 -5655.1533027810 2.16E-07
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -1999.9999999976 0.0000000024
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003058
Total charge density g-space grids: -0.0000003058
Overlap energy of the core charge distribution: 0.00606499437803
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.10627986794043
Hartree energy: 2128.18440373623525
Exchange-correlation energy: -945.82262531727974
Dispersion energy: -3.98905872575379
Electronic entropic energy: -0.00370742240471
Fermi energy: -0.09918266301001
Total energy: -5655.15330278101828
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.514881 5.514881 -0.029763 -0.000000
2 Au 1 5.520272 5.520272 -0.040544 0.000000
3 Au 1 5.515464 5.515464 -0.030927 0.000000
4 Au 1 5.521592 5.521592 -0.043185 0.000000
5 Au 1 5.527891 5.527891 -0.055781 0.000000
6 Au 1 5.522106 5.522106 -0.044212 -0.000000
7 Au 1 5.531823 5.531823 -0.063647 0.000000
8 Au 1 5.525827 5.525827 -0.051654 0.000000
9 Au 1 5.535607 5.535607 -0.071214 -0.000000
10 Au 1 5.523130 5.523130 -0.046260 -0.000000
11 Au 1 5.545102 5.545102 -0.090204 0.000000
12 Au 1 5.510473 5.510473 -0.020946 0.000000
13 Au 1 5.513828 5.513828 -0.027657 0.000000
14 Au 1 5.473173 5.473173 0.053655 -0.000000
15 Au 1 5.477465 5.477465 0.045069 -0.000000
16 Au 1 5.487560 5.487560 0.024880 -0.000000
17 Au 1 5.488910 5.488910 0.022180 0.000000
18 Au 1 5.494809 5.494809 0.010382 -0.000000
19 Au 1 5.465282 5.465282 0.069437 0.000000
20 Au 1 5.516132 5.516132 -0.032265 0.000000
21 Au 1 5.528806 5.528806 -0.057612 0.000000
22 Au 1 5.520927 5.520927 -0.041854 -0.000000
23 Au 1 5.478054 5.478054 0.043891 -0.000000
24 Au 1 5.525609 5.525609 -0.051217 -0.000000
25 Au 1 5.467964 5.467964 0.064072 0.000000
26 Au 1 5.526690 5.526690 -0.053380 0.000000
27 Au 1 5.452066 5.452066 0.095869 -0.000000
28 Au 1 5.531121 5.531121 -0.062242 0.000000
29 Au 1 5.465989 5.465989 0.068022 0.000000
30 Au 1 5.537792 5.537792 -0.075584 0.000000
31 Au 1 5.444629 5.444629 0.110741 -0.000000
32 Au 1 5.508418 5.508418 -0.016837 -0.000000
33 Au 1 5.447839 5.447839 0.104321 -0.000000
34 Au 1 5.534438 5.534438 -0.068877 0.000000
35 Au 1 5.541343 5.541343 -0.082685 -0.000000
36 Au 1 5.522643 5.522643 -0.045285 0.000000
37 Au 1 5.520893 5.520893 -0.041785 -0.000000
38 Au 1 5.488128 5.488128 0.023744 0.000000
39 Au 1 5.486115 5.486115 0.027770 -0.000000
40 Au 1 5.475505 5.475505 0.048990 -0.000000
41 Au 1 5.482657 5.482657 0.034687 -0.000000
42 Au 1 5.485334 5.485334 0.029332 0.000000
43 Au 1 5.487794 5.487794 0.024413 0.000000
44 Au 1 5.521206 5.521206 -0.042412 -0.000000
45 Au 1 5.535277 5.535277 -0.070555 -0.000000
46 Au 1 5.526937 5.526937 -0.053874 -0.000000
47 Au 1 5.454525 5.454525 0.090949 -0.000000
48 Au 1 5.536407 5.536407 -0.072813 0.000000
49 Au 1 5.473281 5.473281 0.053438 0.000000
50 Au 1 5.526711 5.526711 -0.053423 -0.000000
51 Au 1 5.504784 5.504784 -0.009567 0.000000
52 Au 1 5.565600 5.565600 -0.131201 -0.000000
53 Au 1 5.506036 5.506036 -0.012071 0.000000
54 Au 1 5.550402 5.550402 -0.100805 -0.000000
55 Au 1 5.467696 5.467696 0.064607 -0.000000
56 Au 1 5.525227 5.525227 -0.050454 0.000000
57 Au 1 5.453187 5.453187 0.093625 -0.000000
58 Au 1 5.535861 5.535861 -0.071721 0.000000
59 Au 1 5.534082 5.534082 -0.068164 -0.000000
60 Au 1 5.526095 5.526095 -0.052189 0.000000
61 Au 1 5.512030 5.512030 -0.024061 0.000000
62 Au 1 5.457270 5.457270 0.085459 0.000000
63 Au 1 5.485923 5.485923 0.028153 0.000000
64 Au 1 5.494977 5.494977 0.010046 0.000000
65 Au 1 5.480100 5.480100 0.039801 -0.000000
66 Au 1 5.474931 5.474931 0.050139 0.000000
67 Au 1 5.472110 5.472110 0.055779 -0.000000
68 Au 1 5.517768 5.517768 -0.035536 -0.000000
69 Au 1 5.545162 5.545162 -0.090324 -0.000000
70 Au 1 5.524125 5.524125 -0.048251 -0.000000
71 Au 1 5.447652 5.447652 0.104695 0.000000
72 Au 1 5.531074 5.531074 -0.062147 0.000000
73 Au 1 5.449233 5.449233 0.101534 -0.000000
74 Au 1 5.512082 5.512082 -0.024164 -0.000000
75 Au 1 5.479595 5.479595 0.040810 -0.000000
76 Au 1 5.527920 5.527920 -0.055840 0.000000
77 Au 1 5.453898 5.453898 0.092204 0.000000
78 Au 1 5.524159 5.524159 -0.048318 -0.000000
79 Au 1 5.469776 5.469776 0.060448 0.000000
80 Au 1 5.519573 5.519573 -0.039147 0.000000
81 Au 1 5.475284 5.475284 0.049432 -0.000000
82 Au 1 5.529565 5.529565 -0.059130 -0.000000
83 Au 1 5.525177 5.525177 -0.050355 -0.000000
84 Au 1 5.521239 5.521239 -0.042478 0.000000
85 Au 1 5.527440 5.527440 -0.054880 0.000000
86 Au 1 5.517413 5.517413 -0.034826 0.000000
87 Au 1 5.524181 5.524181 -0.048362 -0.000000
88 Au 1 5.515151 5.515151 -0.030302 -0.000000
89 Au 1 5.515480 5.515480 -0.030959 0.000000
90 Au 1 5.536929 5.536929 -0.073857 -0.000000
91 Au 1 5.525317 5.525317 -0.050633 0.000000
92 Au 1 5.540560 5.540560 -0.081120 -0.000000
93 Au 1 5.529950 5.529950 -0.059899 0.000000
94 Au 1 5.537365 5.537365 -0.074730 -0.000000
95 Au 1 5.524271 5.524271 -0.048542 -0.000000
96 Au 1 5.530372 5.530372 -0.060743 0.000000
97 Au 1 5.495886 5.495886 0.008229 -0.000000
98 Au 1 5.472272 5.472272 0.055457 0.000000
99 Au 1 5.473067 5.473067 0.053866 -0.000000
100 Au 1 5.495754 5.495754 0.008493 -0.000000
101 Au 1 5.496298 5.496298 0.007404 -0.000000
102 Au 1 5.468032 5.468032 0.063936 -0.000000
103 Au 1 5.475835 5.475835 0.048329 0.000000
104 Au 1 5.445288 5.445288 0.109423 -0.000000
105 Au 1 5.472949 5.472949 0.054102 0.000000
106 Au 1 5.442478 5.442478 0.115043 0.000000
107 Au 1 5.503378 5.503378 -0.006756 0.000000
108 Au 1 5.466477 5.466477 0.067047 0.000000
109 Au 1 5.470882 5.470882 0.058237 0.000000
110 Au 1 5.478035 5.478035 0.043930 -0.000000
111 Au 1 5.449089 5.449089 0.101822 0.000000
112 Au 1 5.460546 5.460546 0.078908 0.000000
113 Au 1 5.453480 5.453480 0.093041 0.000000
114 Au 1 5.451947 5.451947 0.096106 0.000000
115 Au 1 5.469017 5.469017 0.061967 -0.000000
116 Au 1 5.475925 5.475925 0.048151 -0.000000
117 Au 1 5.478583 5.478583 0.042834 0.000000
118 Au 1 5.512106 5.512106 -0.024212 -0.000000
119 Au 1 5.447407 5.447407 0.105187 -0.000000
120 Au 1 5.480398 5.480398 0.039204 0.000000
121 Au 1 5.448672 5.448672 0.102657 -0.000000
122 Au 1 5.480345 5.480345 0.039310 -0.000000
123 Au 1 5.472032 5.472032 0.055936 -0.000000
124 Au 1 5.499414 5.499414 0.001173 -0.000000
125 Au 1 5.484249 5.484249 0.031502 -0.000000
126 Au 1 5.459827 5.459827 0.080345 -0.000000
127 Au 1 5.456340 5.456340 0.087320 0.000000
128 Au 1 5.481825 5.481825 0.036349 0.000000
129 Au 1 5.505562 5.505562 -0.011125 -0.000000
130 Au 1 5.492547 5.492547 0.014906 0.000000
131 Au 1 5.487466 5.487466 0.025067 -0.000000
132 Au 1 5.493460 5.493460 0.013079 -0.000000
133 Au 1 5.503369 5.503369 -0.006737 -0.000000
134 Au 1 5.528723 5.528723 -0.057446 -0.000000
135 Au 1 5.519618 5.519618 -0.039236 0.000000
136 Au 1 5.512311 5.512311 -0.024622 -0.000000
137 Au 1 5.529379 5.529379 -0.058758 -0.000000
138 Au 1 5.500794 5.500794 -0.001589 -0.000000
139 Au 1 5.551303 5.551303 -0.102606 -0.000000
140 Au 1 5.488207 5.488207 0.023586 0.000000
141 Au 1 5.493147 5.493147 0.013705 0.000000
142 Au 1 5.527464 5.527464 -0.054927 -0.000000
143 Au 1 5.503999 5.503999 -0.007999 0.000000
144 Au 1 5.515869 5.515869 -0.031737 0.000000
145 Au 1 5.523703 5.523703 -0.047406 0.000000
146 Au 1 5.500396 5.500396 -0.000791 -0.000000
147 Au 1 5.533123 5.533123 -0.066246 -0.000000
148 Au 1 5.490793 5.490793 0.018414 0.000000
149 Au 1 5.489121 5.489121 0.021758 0.000000
150 Au 1 5.541063 5.541063 -0.082126 0.000000
151 Au 1 5.503320 5.503320 -0.006641 -0.000000
152 Au 1 5.518510 5.518510 -0.037021 -0.000000
153 Au 1 5.517018 5.517018 -0.034036 -0.000000
154 Au 1 5.511090 5.511090 -0.022179 0.000000
155 Au 1 5.529942 5.529942 -0.059884 -0.000000
156 Au 1 5.501799 5.501799 -0.003598 -0.000000
157 Au 1 5.500289 5.500289 -0.000578 -0.000000
158 Au 1 5.495371 5.495371 0.009258 -0.000000
159 Au 1 5.504894 5.504894 -0.009789 0.000000
160 Au 1 5.515911 5.515911 -0.031823 0.000000
161 C 2 1.995983 1.995983 0.008034 0.000000
162 C 2 1.995523 1.995523 0.008955 -0.000000
163 C 2 1.997132 1.997132 0.005737 -0.000000
164 C 2 2.000791 2.000791 -0.001581 -0.000000
165 C 2 1.998323 1.998323 0.003354 0.000000
166 C 2 1.998331 1.998331 0.003338 -0.000000
167 C 2 1.992771 1.992771 0.014459 -0.000000
168 C 2 1.994748 1.994748 0.010505 0.000000
169 C 2 2.001002 2.001002 -0.002005 -0.000000
170 C 2 1.999487 1.999487 0.001026 0.000000
171 C 2 1.996269 1.996269 0.007462 0.000000
172 C 2 1.996083 1.996083 0.007834 0.000000
173 C 2 1.998907 1.998907 0.002187 -0.000000
174 C 2 2.003377 2.003377 -0.006754 0.000000
175 C 2 2.000682 2.000682 -0.001364 0.000000
176 C 2 2.001647 2.001647 -0.003294 0.000000
177 C 2 1.995996 1.995996 0.008008 -0.000000
178 C 2 1.993099 1.993099 0.013802 0.000000
179 C 2 1.998351 1.998351 0.003297 0.000000
180 C 2 1.992992 1.992992 0.014016 -0.000000
181 C 2 1.985012 1.985012 0.029975 -0.000000
182 C 2 1.997607 1.997607 0.004786 0.000000
183 C 2 1.998215 1.998215 0.003569 -0.000000
184 C 2 1.993687 1.993687 0.012626 0.000000
185 C 2 1.999241 1.999241 0.001518 -0.000000
186 C 2 1.999969 1.999969 0.000062 0.000000
187 C 2 2.004217 2.004217 -0.008435 -0.000000
188 C 2 2.003771 2.003771 -0.007542 -0.000000
189 C 2 1.998813 1.998813 0.002374 0.000000
190 C 2 1.999978 1.999978 0.000043 -0.000000
191 C 2 2.032235 2.032235 -0.064469 0.000000
192 C 2 1.981920 1.981920 0.036160 -0.000000
193 C 2 1.995318 1.995318 0.009364 -0.000000
194 C 2 1.997599 1.997599 0.004803 0.000000
195 C 2 2.001659 2.001659 -0.003318 -0.000000
196 C 2 2.001992 2.001992 -0.003984 -0.000000
197 C 2 1.999752 1.999752 0.000496 0.000000
198 C 2 2.001660 2.001660 -0.003321 0.000000
199 C 2 1.991534 1.991534 0.016932 -0.000000
200 C 2 1.995376 1.995376 0.009248 0.000000
201 C 2 2.000309 2.000309 -0.000618 -0.000000
202 C 2 1.993509 1.993509 0.012982 0.000000
203 C 2 1.993488 1.993488 0.013024 -0.000000
204 C 2 1.990280 1.990280 0.019441 -0.000000
205 C 2 1.997005 1.997005 0.005991 0.000000
206 C 2 2.002241 2.002241 -0.004482 -0.000000
207 C 2 2.005030 2.005030 -0.010060 0.000000
208 C 2 2.001031 2.001031 -0.002063 0.000000
209 C 2 1.998982 1.998982 0.002037 0.000000
210 C 2 2.000111 2.000111 -0.000221 -0.000000
211 C 2 1.988359 1.988359 0.023283 0.000000
212 C 2 1.999125 1.999125 0.001750 0.000000
213 C 2 1.996607 1.996607 0.006786 0.000000
214 C 2 1.999958 1.999958 0.000084 0.000000
215 C 2 1.995290 1.995290 0.009421 -0.000000
216 C 2 2.001313 2.001313 -0.002627 0.000000
217 C 2 1.999457 1.999457 0.001085 0.000000
218 C 2 1.998779 1.998779 0.002442 0.000000
219 C 2 1.996898 1.996898 0.006205 -0.000000
220 C 2 1.993335 1.993335 0.013330 -0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 0.000 -0.029
2 Au 1 11.000 5.510 5.510 0.000 -0.019
3 Au 1 11.000 5.512 5.512 -0.000 -0.024
4 Au 1 11.000 5.514 5.514 0.000 -0.028
5 Au 1 11.000 5.508 5.508 0.000 -0.015
6 Au 1 11.000 5.503 5.503 0.000 -0.007
7 Au 1 11.000 5.514 5.514 0.000 -0.027
8 Au 1 11.000 5.505 5.505 -0.000 -0.009
9 Au 1 11.000 5.511 5.511 0.000 -0.022
10 Au 1 11.000 5.502 5.502 -0.000 -0.003
11 Au 1 11.000 5.507 5.507 -0.000 -0.014
12 Au 1 11.000 5.508 5.508 0.000 -0.017
13 Au 1 11.000 5.514 5.514 0.000 -0.028
14 Au 1 11.000 5.498 5.498 0.000 0.005
15 Au 1 11.000 5.498 5.498 0.000 0.003
16 Au 1 11.000 5.505 5.505 0.000 -0.010
17 Au 1 11.000 5.499 5.499 0.000 0.002
18 Au 1 11.000 5.502 5.502 -0.000 -0.004
19 Au 1 11.000 5.493 5.493 -0.000 0.014
20 Au 1 11.000 5.511 5.511 -0.000 -0.021
21 Au 1 11.000 5.513 5.513 0.000 -0.026
22 Au 1 11.000 5.502 5.502 0.000 -0.004
23 Au 1 11.000 5.478 5.478 0.000 0.045
24 Au 1 11.000 5.517 5.517 0.000 -0.034
25 Au 1 11.000 5.482 5.482 0.000 0.035
26 Au 1 11.000 5.516 5.516 -0.000 -0.031
27 Au 1 11.000 5.482 5.482 0.000 0.036
28 Au 1 11.000 5.587 5.587 0.000 -0.174
29 Au 1 11.000 5.488 5.488 0.000 0.024
30 Au 1 11.000 5.522 5.522 0.000 -0.043
31 Au 1 11.000 5.481 5.481 0.000 0.037
32 Au 1 11.000 5.541 5.541 -0.000 -0.082
33 Au 1 11.000 5.482 5.482 0.000 0.036
34 Au 1 11.000 5.509 5.509 0.000 -0.018
35 Au 1 11.000 5.506 5.506 0.000 -0.012
36 Au 1 11.000 5.502 5.502 -0.000 -0.004
37 Au 1 11.000 5.509 5.509 0.000 -0.019
38 Au 1 11.000 5.500 5.500 0.000 -0.000
39 Au 1 11.000 5.505 5.505 0.000 -0.011
40 Au 1 11.000 5.507 5.507 0.000 -0.014
41 Au 1 11.000 5.507 5.507 0.000 -0.014
42 Au 1 11.000 5.506 5.506 0.000 -0.011
43 Au 1 11.000 5.499 5.499 0.000 0.002
44 Au 1 11.000 5.510 5.510 -0.000 -0.019
45 Au 1 11.000 5.509 5.509 -0.000 -0.018
46 Au 1 11.000 5.506 5.506 -0.000 -0.011
47 Au 1 11.000 5.483 5.483 0.000 0.035
48 Au 1 11.000 5.532 5.532 0.000 -0.065
49 Au 1 11.000 5.489 5.489 0.000 0.022
50 Au 1 11.000 5.590 5.590 0.000 -0.180
51 Au 1 11.000 5.493 5.493 0.000 0.014
52 Au 1 11.000 5.682 5.682 0.000 -0.363
53 Au 1 11.000 5.492 5.492 0.000 0.015
54 Au 1 11.000 5.620 5.620 0.000 -0.240
55 Au 1 11.000 5.488 5.488 -0.000 0.025
56 Au 1 11.000 5.584 5.584 0.000 -0.167
57 Au 1 11.000 5.482 5.482 0.000 0.037
58 Au 1 11.000 5.524 5.524 0.000 -0.049
59 Au 1 11.000 5.511 5.511 0.000 -0.022
60 Au 1 11.000 5.505 5.505 0.000 -0.010
61 Au 1 11.000 5.511 5.511 0.000 -0.023
62 Au 1 11.000 5.495 5.495 0.000 0.009
63 Au 1 11.000 5.503 5.503 0.000 -0.007
64 Au 1 11.000 5.500 5.500 0.000 -0.000
65 Au 1 11.000 5.505 5.505 -0.000 -0.010
66 Au 1 11.000 5.499 5.499 0.000 0.002
67 Au 1 11.000 5.498 5.498 0.000 0.003
68 Au 1 11.000 5.512 5.512 0.000 -0.024
69 Au 1 11.000 5.505 5.505 0.000 -0.011
70 Au 1 11.000 5.502 5.502 0.000 -0.004
71 Au 1 11.000 5.482 5.482 0.000 0.036
72 Au 1 11.000 5.509 5.509 0.000 -0.018
73 Au 1 11.000 5.482 5.482 0.000 0.036
74 Au 1 11.000 5.560 5.560 0.000 -0.119
75 Au 1 11.000 5.489 5.489 0.000 0.022
76 Au 1 11.000 5.533 5.533 0.000 -0.067
77 Au 1 11.000 5.483 5.483 -0.000 0.034
78 Au 1 11.000 5.594 5.594 0.000 -0.187
79 Au 1 11.000 5.482 5.482 0.000 0.036
80 Au 1 11.000 5.517 5.517 0.000 -0.033
81 Au 1 11.000 5.479 5.479 0.000 0.043
82 Au 1 11.000 5.519 5.519 0.000 -0.038
83 Au 1 11.000 5.513 5.513 0.000 -0.025
84 Au 1 11.000 5.502 5.502 0.000 -0.003
85 Au 1 11.000 5.513 5.513 0.000 -0.025
86 Au 1 11.000 5.508 5.508 0.000 -0.017
87 Au 1 11.000 5.508 5.508 0.000 -0.015
88 Au 1 11.000 5.511 5.511 0.000 -0.023
89 Au 1 11.000 5.509 5.509 -0.000 -0.019
90 Au 1 11.000 5.508 5.508 0.000 -0.015
91 Au 1 11.000 5.502 5.502 0.000 -0.005
92 Au 1 11.000 5.514 5.514 -0.000 -0.028
93 Au 1 11.000 5.506 5.506 0.000 -0.011
94 Au 1 11.000 5.518 5.518 0.000 -0.035
95 Au 1 11.000 5.502 5.502 0.000 -0.004
96 Au 1 11.000 5.511 5.511 0.000 -0.022
97 Au 1 11.000 5.510 5.510 -0.000 -0.020
98 Au 1 11.000 5.508 5.508 0.000 -0.017
99 Au 1 11.000 5.508 5.508 0.000 -0.015
100 Au 1 11.000 5.518 5.518 0.000 -0.037
101 Au 1 11.000 5.510 5.510 -0.000 -0.020
102 Au 1 11.000 5.488 5.488 0.000 0.023
103 Au 1 11.000 5.487 5.487 0.000 0.025
104 Au 1 11.000 5.492 5.492 0.000 0.015
105 Au 1 11.000 5.489 5.489 0.000 0.023
106 Au 1 11.000 5.490 5.490 0.000 0.021
107 Au 1 11.000 5.485 5.485 0.000 0.029
108 Au 1 11.000 5.508 5.508 -0.000 -0.015
109 Au 1 11.000 5.508 5.508 0.000 -0.016
110 Au 1 11.000 5.489 5.489 0.000 0.022
111 Au 1 11.000 5.491 5.491 0.000 0.018
112 Au 1 11.000 5.495 5.495 -0.000 0.011
113 Au 1 11.000 5.496 5.496 0.000 0.009
114 Au 1 11.000 5.491 5.491 0.000 0.019
115 Au 1 11.000 5.489 5.489 0.000 0.022
116 Au 1 11.000 5.507 5.507 0.000 -0.014
117 Au 1 11.000 5.507 5.507 0.000 -0.013
118 Au 1 11.000 5.485 5.485 0.000 0.031
119 Au 1 11.000 5.490 5.490 0.000 0.020
120 Au 1 11.000 5.489 5.489 0.000 0.023
121 Au 1 11.000 5.492 5.492 -0.000 0.016
122 Au 1 11.000 5.486 5.486 0.000 0.027
123 Au 1 11.000 5.488 5.488 -0.000 0.023
124 Au 1 11.000 5.509 5.509 -0.000 -0.018
125 Au 1 11.000 5.520 5.520 0.000 -0.041
126 Au 1 11.000 5.508 5.508 0.000 -0.016
127 Au 1 11.000 5.510 5.510 0.000 -0.021
128 Au 1 11.000 5.511 5.511 0.000 -0.021
129 Au 1 11.000 5.500 5.500 -0.000 0.000
130 Au 1 11.000 5.500 5.500 0.000 0.001
131 Au 1 11.000 5.501 5.501 0.000 -0.002
132 Au 1 11.000 5.504 5.504 -0.000 -0.008
133 Au 1 11.000 5.500 5.500 0.000 0.000
134 Au 1 11.000 5.488 5.488 0.000 0.024
135 Au 1 11.000 5.486 5.486 -0.000 0.027
136 Au 1 11.000 5.497 5.497 -0.000 0.007
137 Au 1 11.000 5.487 5.487 0.000 0.027
138 Au 1 11.000 5.491 5.491 -0.000 0.018
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.502 5.502 -0.000 -0.004
141 Au 1 11.000 5.501 5.501 0.000 -0.002
142 Au 1 11.000 5.488 5.488 -0.000 0.025
143 Au 1 11.000 5.497 5.497 0.000 0.006
144 Au 1 11.000 5.506 5.506 0.000 -0.012
145 Au 1 11.000 5.505 5.505 0.000 -0.010
146 Au 1 11.000 5.496 5.496 0.000 0.008
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.501 5.501 -0.000 -0.001
149 Au 1 11.000 5.500 5.500 0.000 0.001
150 Au 1 11.000 5.484 5.484 0.000 0.033
151 Au 1 11.000 5.494 5.494 -0.000 0.012
152 Au 1 11.000 5.488 5.488 -0.000 0.023
153 Au 1 11.000 5.499 5.499 -0.000 0.002
154 Au 1 11.000 5.488 5.488 -0.000 0.025
155 Au 1 11.000 5.488 5.488 -0.000 0.024
156 Au 1 11.000 5.499 5.499 0.000 0.002
157 Au 1 11.000 5.504 5.504 -0.000 -0.007
158 Au 1 11.000 5.500 5.500 0.000 -0.000
159 Au 1 11.000 5.502 5.502 0.000 -0.004
160 Au 1 11.000 5.501 5.501 -0.000 -0.002
161 C 2 4.000 1.995 1.995 -0.000 0.009
162 C 2 4.000 1.996 1.996 -0.000 0.009
163 C 2 4.000 1.999 1.999 -0.000 0.003
164 C 2 4.000 2.000 2.000 -0.000 -0.000
165 C 2 4.000 1.999 1.999 -0.000 0.002
166 C 2 4.000 1.999 1.999 -0.000 0.001
167 C 2 4.000 1.977 1.977 -0.000 0.046
168 C 2 4.000 1.984 1.984 0.000 0.031
169 C 2 4.000 2.000 2.000 -0.000 -0.000
170 C 2 4.000 2.000 2.000 0.000 0.000
171 C 2 4.000 1.992 1.992 0.000 0.017
172 C 2 4.000 1.999 1.999 -0.000 0.003
173 C 2 4.000 2.000 2.000 -0.000 0.000
174 C 2 4.000 2.000 2.000 0.000 0.001
175 C 2 4.000 2.000 2.000 -0.000 -0.000
176 C 2 4.000 2.000 2.000 -0.000 -0.000
177 C 2 4.000 1.998 1.998 -0.000 0.004
178 C 2 4.000 1.988 1.988 0.000 0.024
179 C 2 4.000 1.933 1.933 -0.000 0.135
180 C 2 4.000 1.936 1.936 0.000 0.128
181 C 2 4.000 1.912 1.912 -0.000 0.177
182 C 2 4.000 1.960 1.960 -0.000 0.080
183 C 2 4.000 1.928 1.928 -0.000 0.143
184 C 2 4.000 1.979 1.979 -0.000 0.042
185 C 2 4.000 1.999 1.999 -0.000 0.001
186 C 2 4.000 2.000 2.000 0.000 0.001
187 C 2 4.000 1.993 1.993 -0.000 0.013
188 C 2 4.000 1.995 1.995 0.000 0.010
189 C 2 4.000 2.000 2.000 -0.000 -0.000
190 C 2 4.000 1.999 1.999 -0.000 0.003
191 C 2 4.000 1.867 1.867 0.000 0.266
192 C 2 4.000 1.920 1.920 -0.000 0.160
193 C 2 4.000 1.991 1.991 -0.000 0.019
194 C 2 4.000 1.998 1.998 -0.000 0.004
195 C 2 4.000 2.000 2.000 -0.000 0.000
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.000 2.000 0.000 -0.001
198 C 2 4.000 1.997 1.997 0.000 0.006
199 C 2 4.000 1.983 1.983 -0.000 0.034
200 C 2 4.000 1.998 1.998 -0.000 0.003
201 C 2 4.000 1.951 1.951 -0.000 0.097
202 C 2 4.000 1.989 1.989 0.000 0.023
203 C 2 4.000 1.975 1.975 -0.000 0.049
204 C 2 4.000 1.945 1.945 -0.000 0.109
205 C 2 4.000 1.998 1.998 0.000 0.005
206 C 2 4.000 2.001 2.001 -0.000 -0.002
207 C 2 4.000 1.999 1.999 0.000 0.002
208 C 2 4.000 1.997 1.997 -0.000 0.005
209 C 2 4.000 1.999 1.999 0.000 0.001
210 C 2 4.000 2.000 2.000 -0.000 -0.000
211 C 2 4.000 1.971 1.971 0.000 0.057
212 C 2 4.000 1.998 1.998 0.000 0.004
213 C 2 4.000 1.999 1.999 0.000 0.001
214 C 2 4.000 2.001 2.001 0.000 -0.001
215 C 2 4.000 1.997 1.997 -0.000 0.006
216 C 2 4.000 2.001 2.001 0.000 -0.001
217 C 2 4.000 1.999 1.999 -0.000 0.002
218 C 2 4.000 1.998 1.998 0.000 0.003
219 C 2 4.000 1.996 1.996 -0.000 0.008
220 C 2 4.000 1.997 1.997 -0.000 0.005
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.153306020341006
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -5655.1533060203
Real energy change = -0.0164989021
Predicted change in energy = -0.0126176807
Scaling factor = 0.5899106337
Step size = 0.1483383947
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1641.441
Convergence check :
Max. step size = 0.1483383947
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0334202415
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0106933661
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0018437070
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.0 0.02481392 -5655.0840668412 -5.66E+03
2 Broy./Diag. 0.40E+00 34.5 0.00689619 -5655.3953112160 -3.11E-01
3 Broy./Diag. 0.40E+00 34.7 0.00482664 -5655.1648522213 2.30E-01
4 Broy./Diag. 0.40E+00 34.8 0.00546313 -5655.1885450555 -2.37E-02
5 Broy./Diag. 0.40E+00 35.0 0.00336018 -5655.1821540742 6.39E-03
6 Broy./Diag. 0.40E+00 35.3 0.00160036 -5655.1592617467 2.29E-02
7 Broy./Diag. 0.40E+00 35.5 0.00098222 -5655.1726781180 -1.34E-02
8 Broy./Diag. 0.40E+00 35.8 0.00040997 -5655.1715031731 1.17E-03
9 Broy./Diag. 0.40E+00 36.2 0.00014851 -5655.1700837621 1.42E-03
10 Broy./Diag. 0.40E+00 36.6 0.00014349 -5655.1716309875 -1.55E-03
11 Broy./Diag. 0.40E+00 36.7 0.00017564 -5655.1701325107 1.50E-03
12 Broy./Diag. 0.40E+00 36.7 0.00008463 -5655.1692091791 9.23E-04
13 Broy./Diag. 0.40E+00 36.7 0.00004250 -5655.1693630250 -1.54E-04
14 Broy./Diag. 0.40E+00 36.8 0.00002459 -5655.1683812670 9.82E-04
15 Broy./Diag. 0.40E+00 36.7 0.00002214 -5655.1682864965 9.48E-05
16 Broy./Diag. 0.40E+00 36.7 0.00002316 -5655.1683838188 -9.73E-05
17 Broy./Diag. 0.40E+00 36.8 0.00002750 -5655.1681235293 2.60E-04
18 Broy./Diag. 0.40E+00 36.8 0.00002078 -5655.1678035897 3.20E-04
19 Broy./Diag. 0.40E+00 36.8 0.00001862 -5655.1678144599 -1.09E-05
20 Broy./Diag. 0.40E+00 36.8 0.00000884 -5655.1678240401 -9.58E-06
21 Broy./Diag. 0.40E+00 36.8 0.00000973 -5655.1676114406 2.13E-04
22 Broy./Diag. 0.40E+00 37.0 0.00001086 -5655.1675928836 1.86E-05
23 Broy./Diag. 0.40E+00 36.9 0.00000546 -5655.1676313129 -3.84E-05
24 Broy./Diag. 0.40E+00 36.8 0.00000223 -5655.1675164482 1.15E-04
25 Broy./Diag. 0.40E+00 36.8 0.00000176 -5655.1674360094 8.04E-05
26 Broy./Diag. 0.40E+00 36.8 0.00000182 -5655.1674389963 -2.99E-06
27 Broy./Diag. 0.40E+00 36.8 0.00000288 -5655.1673885563 5.04E-05
28 Broy./Diag. 0.40E+00 36.8 0.00000281 -5655.1673625864 2.60E-05
29 Broy./Diag. 0.40E+00 36.8 0.00000267 -5655.1673762302 -1.36E-05
30 Broy./Diag. 0.40E+00 36.8 0.00000170 -5655.1673758156 4.15E-07
31 Broy./Diag. 0.40E+00 36.8 0.00000107 -5655.1673520842 2.37E-05
32 Broy./Diag. 0.40E+00 36.8 0.00000167 -5655.1673570207 -4.94E-06
33 Broy./Diag. 0.40E+00 36.9 0.00000107 -5655.1673683970 -1.14E-05
34 Broy./Diag. 0.40E+00 37.1 0.00000049 -5655.1673632385 5.16E-06
35 Broy./Diag. 0.40E+00 37.0 0.00000034 -5655.1673645477 -1.31E-06
36 Broy./Diag. 0.40E+00 36.9 0.00000023 -5655.1673750311 -1.05E-05
37 Broy./Diag. 0.40E+00 37.0 0.00000047 -5655.1673744955 5.36E-07
38 Broy./Diag. 0.40E+00 37.1 0.00000041 -5655.1673748394 -3.44E-07
39 Broy./Diag. 0.40E+00 37.1 0.00000043 -5655.1673817561 -6.92E-06
40 Broy./Diag. 0.40E+00 37.1 0.00000033 -5655.1673850411 -3.28E-06
41 Broy./Diag. 0.40E+00 37.0 0.00000020 -5655.1673853612 -3.20E-07
42 Broy./Diag. 0.40E+00 37.0 0.00000027 -5655.1673894137 -4.05E-06
43 Broy./Diag. 0.40E+00 37.1 0.00000021 -5655.1673935074 -4.09E-06
44 Broy./Diag. 0.40E+00 37.1 0.00000010 -5655.1673943953 -8.88E-07
45 Broy./Diag. 0.40E+00 37.0 0.00000009 -5655.1673961024 -1.71E-06
*** SCF run converged in 45 steps ***
Electronic density on regular grids: -1999.9999999975 0.0000000025
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003058
Total charge density g-space grids: -0.0000003058
Overlap energy of the core charge distribution: 0.00606497717524
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3222.87761621387472
Hartree energy: 2128.31777867050369
Exchange-correlation energy: -945.71771265516486
Dispersion energy: -4.01268373566602
Electronic entropic energy: -0.00379965683208
Fermi energy: -0.09939138695635
Total energy: -5655.16739610244804
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.515140 5.515140 -0.030280 -0.000000
2 Au 1 5.522453 5.522453 -0.044906 -0.000000
3 Au 1 5.518142 5.518142 -0.036284 -0.000000
4 Au 1 5.521363 5.521363 -0.042727 0.000000
5 Au 1 5.529103 5.529103 -0.058206 0.000000
6 Au 1 5.521095 5.521095 -0.042190 -0.000000
7 Au 1 5.530241 5.530241 -0.060482 -0.000000
8 Au 1 5.527053 5.527053 -0.054106 0.000000
9 Au 1 5.532102 5.532102 -0.064205 -0.000000
10 Au 1 5.524300 5.524300 -0.048600 0.000000
11 Au 1 5.543928 5.543928 -0.087857 -0.000000
12 Au 1 5.510228 5.510228 -0.020457 -0.000000
13 Au 1 5.513970 5.513970 -0.027939 0.000000
14 Au 1 5.477820 5.477820 0.044360 -0.000000
15 Au 1 5.481795 5.481795 0.036411 -0.000000
16 Au 1 5.491424 5.491424 0.017151 -0.000000
17 Au 1 5.495840 5.495840 0.008319 0.000000
18 Au 1 5.499370 5.499370 0.001260 0.000000
19 Au 1 5.471053 5.471053 0.057894 0.000000
20 Au 1 5.518292 5.518292 -0.036583 -0.000000
21 Au 1 5.526059 5.526059 -0.052117 0.000000
22 Au 1 5.520432 5.520432 -0.040864 -0.000000
23 Au 1 5.475485 5.475485 0.049030 0.000000
24 Au 1 5.526484 5.526484 -0.052969 -0.000000
25 Au 1 5.468251 5.468251 0.063498 -0.000000
26 Au 1 5.528221 5.528221 -0.056443 0.000000
27 Au 1 5.447431 5.447431 0.105138 -0.000000
28 Au 1 5.532620 5.532620 -0.065239 -0.000000
29 Au 1 5.466785 5.466785 0.066430 0.000000
30 Au 1 5.539259 5.539259 -0.078518 0.000000
31 Au 1 5.437344 5.437344 0.125311 0.000000
32 Au 1 5.508207 5.508207 -0.016413 0.000000
33 Au 1 5.441069 5.441069 0.117862 0.000000
34 Au 1 5.537050 5.537050 -0.074100 0.000000
35 Au 1 5.540430 5.540430 -0.080860 0.000000
36 Au 1 5.523522 5.523522 -0.047044 -0.000000
37 Au 1 5.523631 5.523631 -0.047262 0.000000
38 Au 1 5.495728 5.495728 0.008544 -0.000000
39 Au 1 5.490340 5.490340 0.019321 0.000000
40 Au 1 5.471589 5.471589 0.056822 0.000000
41 Au 1 5.480586 5.480586 0.038828 -0.000000
42 Au 1 5.489470 5.489470 0.021059 -0.000000
43 Au 1 5.495086 5.495086 0.009828 0.000000
44 Au 1 5.523310 5.523310 -0.046619 -0.000000
45 Au 1 5.531652 5.531652 -0.063304 0.000000
46 Au 1 5.528405 5.528405 -0.056810 0.000000
47 Au 1 5.450657 5.450657 0.098687 -0.000000
48 Au 1 5.537730 5.537730 -0.075459 0.000000
49 Au 1 5.474829 5.474829 0.050343 0.000000
50 Au 1 5.527738 5.527738 -0.055477 0.000000
51 Au 1 5.510413 5.510413 -0.020827 -0.000000
52 Au 1 5.560414 5.560414 -0.120828 -0.000000
53 Au 1 5.513939 5.513939 -0.027879 0.000000
54 Au 1 5.549246 5.549246 -0.098491 0.000000
55 Au 1 5.467816 5.467816 0.064368 -0.000000
56 Au 1 5.526166 5.526166 -0.052332 -0.000000
57 Au 1 5.446608 5.446608 0.106784 0.000000
58 Au 1 5.537358 5.537358 -0.074716 0.000000
59 Au 1 5.530533 5.530533 -0.061066 0.000000
60 Au 1 5.527389 5.527389 -0.054778 -0.000000
61 Au 1 5.514645 5.514645 -0.029290 -0.000000
62 Au 1 5.463833 5.463833 0.072335 -0.000000
63 Au 1 5.491958 5.491958 0.016084 -0.000000
64 Au 1 5.499927 5.499927 0.000146 0.000000
65 Au 1 5.485372 5.485372 0.029256 -0.000000
66 Au 1 5.479107 5.479107 0.041787 0.000000
67 Au 1 5.477195 5.477195 0.045610 -0.000000
68 Au 1 5.516883 5.516883 -0.033766 -0.000000
69 Au 1 5.544689 5.544689 -0.089377 0.000000
70 Au 1 5.524957 5.524957 -0.049914 0.000000
71 Au 1 5.439070 5.439070 0.121859 -0.000000
72 Au 1 5.532356 5.532356 -0.064712 0.000000
73 Au 1 5.442971 5.442971 0.114058 -0.000000
74 Au 1 5.513111 5.513111 -0.026223 -0.000000
75 Au 1 5.481473 5.481473 0.037054 0.000000
76 Au 1 5.527956 5.527956 -0.055911 -0.000000
77 Au 1 5.452470 5.452470 0.095059 0.000000
78 Au 1 5.527719 5.527719 -0.055438 0.000000
79 Au 1 5.467153 5.467153 0.065695 -0.000000
80 Au 1 5.520022 5.520022 -0.040043 0.000000
81 Au 1 5.472108 5.472108 0.055783 -0.000000
82 Au 1 5.531360 5.531360 -0.062720 0.000000
83 Au 1 5.523403 5.523403 -0.046807 -0.000000
84 Au 1 5.518903 5.518903 -0.037805 -0.000000
85 Au 1 5.525372 5.525372 -0.050743 0.000000
86 Au 1 5.519462 5.519462 -0.038924 -0.000000
87 Au 1 5.527199 5.527199 -0.054397 -0.000000
88 Au 1 5.516745 5.516745 -0.033490 0.000000
89 Au 1 5.513410 5.513410 -0.026819 0.000000
90 Au 1 5.540658 5.540658 -0.081316 -0.000000
91 Au 1 5.527010 5.527010 -0.054020 -0.000000
92 Au 1 5.538175 5.538175 -0.076349 0.000000
93 Au 1 5.529650 5.529650 -0.059300 0.000000
94 Au 1 5.536100 5.536100 -0.072200 -0.000000
95 Au 1 5.524880 5.524880 -0.049759 0.000000
96 Au 1 5.531471 5.531471 -0.062941 0.000000
97 Au 1 5.495294 5.495294 0.009411 -0.000000
98 Au 1 5.470089 5.470089 0.059822 -0.000000
99 Au 1 5.470430 5.470430 0.059140 -0.000000
100 Au 1 5.495217 5.495217 0.009565 0.000000
101 Au 1 5.495358 5.495358 0.009284 0.000000
102 Au 1 5.466922 5.466922 0.066157 0.000000
103 Au 1 5.474331 5.474331 0.051339 0.000000
104 Au 1 5.443069 5.443069 0.113863 -0.000000
105 Au 1 5.473264 5.473264 0.053472 -0.000000
106 Au 1 5.438958 5.438958 0.122084 -0.000000
107 Au 1 5.503718 5.503718 -0.007437 0.000000
108 Au 1 5.463664 5.463664 0.072672 -0.000000
109 Au 1 5.468346 5.468346 0.063309 0.000000
110 Au 1 5.477794 5.477794 0.044412 -0.000000
111 Au 1 5.446606 5.446606 0.106787 0.000000
112 Au 1 5.457774 5.457774 0.084452 0.000000
113 Au 1 5.451110 5.451110 0.097781 0.000000
114 Au 1 5.448990 5.448990 0.102021 -0.000000
115 Au 1 5.469702 5.469702 0.060596 0.000000
116 Au 1 5.473162 5.473162 0.053676 0.000000
117 Au 1 5.475682 5.475682 0.048636 0.000000
118 Au 1 5.510849 5.510849 -0.021699 -0.000000
119 Au 1 5.443544 5.443544 0.112912 0.000000
120 Au 1 5.479173 5.479173 0.041654 -0.000000
121 Au 1 5.446992 5.446992 0.106016 -0.000000
122 Au 1 5.477047 5.477047 0.045905 0.000000
123 Au 1 5.472017 5.472017 0.055965 0.000000
124 Au 1 5.499143 5.499143 0.001714 0.000000
125 Au 1 5.485631 5.485631 0.028737 0.000000
126 Au 1 5.456450 5.456450 0.087100 0.000000
127 Au 1 5.454108 5.454108 0.091784 0.000000
128 Au 1 5.481470 5.481470 0.037061 -0.000000
129 Au 1 5.505277 5.505277 -0.010555 0.000000
130 Au 1 5.492110 5.492110 0.015780 -0.000000
131 Au 1 5.486951 5.486951 0.026098 -0.000000
132 Au 1 5.493384 5.493384 0.013232 -0.000000
133 Au 1 5.502952 5.502952 -0.005904 0.000000
134 Au 1 5.528349 5.528349 -0.056697 -0.000000
135 Au 1 5.519100 5.519100 -0.038201 0.000000
136 Au 1 5.511994 5.511994 -0.023987 0.000000
137 Au 1 5.529067 5.529067 -0.058134 0.000000
138 Au 1 5.500895 5.500895 -0.001791 -0.000000
139 Au 1 5.550762 5.550762 -0.101523 0.000000
140 Au 1 5.487308 5.487308 0.025385 -0.000000
141 Au 1 5.492578 5.492578 0.014845 -0.000000
142 Au 1 5.527015 5.527015 -0.054029 -0.000000
143 Au 1 5.503877 5.503877 -0.007754 -0.000000
144 Au 1 5.515660 5.515660 -0.031319 0.000000
145 Au 1 5.523731 5.523731 -0.047462 -0.000000
146 Au 1 5.500310 5.500310 -0.000620 0.000000
147 Au 1 5.532804 5.532804 -0.065608 0.000000
148 Au 1 5.490563 5.490563 0.018873 -0.000000
149 Au 1 5.489008 5.489008 0.021983 0.000000
150 Au 1 5.540471 5.540471 -0.080941 -0.000000
151 Au 1 5.503464 5.503464 -0.006928 -0.000000
152 Au 1 5.518578 5.518578 -0.037156 0.000000
153 Au 1 5.516851 5.516851 -0.033701 0.000000
154 Au 1 5.511709 5.511709 -0.023418 -0.000000
155 Au 1 5.529455 5.529455 -0.058909 -0.000000
156 Au 1 5.501745 5.501745 -0.003491 0.000000
157 Au 1 5.500023 5.500023 -0.000046 -0.000000
158 Au 1 5.494391 5.494391 0.011219 0.000000
159 Au 1 5.503502 5.503502 -0.007004 -0.000000
160 Au 1 5.515047 5.515047 -0.030093 0.000000
161 C 2 1.995830 1.995830 0.008340 -0.000000
162 C 2 1.992830 1.992830 0.014341 0.000000
163 C 2 2.002236 2.002236 -0.004473 0.000000
164 C 2 1.996949 1.996949 0.006102 -0.000000
165 C 2 1.999105 1.999105 0.001791 0.000000
166 C 2 1.998120 1.998120 0.003760 0.000000
167 C 2 1.992193 1.992193 0.015614 -0.000000
168 C 2 1.997439 1.997439 0.005121 0.000000
169 C 2 1.995391 1.995391 0.009218 -0.000000
170 C 2 2.003337 2.003337 -0.006673 -0.000000
171 C 2 1.991537 1.991537 0.016926 0.000000
172 C 2 2.000750 2.000750 -0.001500 -0.000000
173 C 2 2.003276 2.003276 -0.006553 0.000000
174 C 2 1.998947 1.998947 0.002106 -0.000000
175 C 2 2.000294 2.000294 -0.000588 0.000000
176 C 2 2.000439 2.000439 -0.000877 -0.000000
177 C 2 1.996944 1.996944 0.006112 0.000000
178 C 2 1.993525 1.993525 0.012951 -0.000000
179 C 2 2.000500 2.000500 -0.001000 0.000000
180 C 2 1.991505 1.991505 0.016991 0.000000
181 C 2 1.985137 1.985137 0.029725 0.000000
182 C 2 1.993648 1.993648 0.012704 0.000000
183 C 2 1.999402 1.999402 0.001195 -0.000000
184 C 2 1.996496 1.996496 0.007007 0.000000
185 C 2 1.997427 1.997427 0.005146 0.000000
186 C 2 1.999161 1.999161 0.001677 0.000000
187 C 2 2.005987 2.005987 -0.011974 0.000000
188 C 2 2.003086 2.003086 -0.006172 -0.000000
189 C 2 2.003157 2.003157 -0.006313 -0.000000
190 C 2 1.994120 1.994120 0.011761 -0.000000
191 C 2 2.035635 2.035635 -0.071270 0.000000
192 C 2 1.980027 1.980027 0.039947 0.000000
193 C 2 1.992855 1.992855 0.014291 0.000000
194 C 2 1.998870 1.998870 0.002260 -0.000000
195 C 2 2.002035 2.002035 -0.004070 -0.000000
196 C 2 2.001274 2.001274 -0.002549 0.000000
197 C 2 1.996917 1.996917 0.006167 -0.000000
198 C 2 2.003214 2.003214 -0.006428 0.000000
199 C 2 1.995500 1.995500 0.009000 -0.000000
200 C 2 1.999933 1.999933 0.000135 0.000000
201 C 2 1.998739 1.998739 0.002522 -0.000000
202 C 2 1.994776 1.994776 0.010448 0.000000
203 C 2 1.991872 1.991872 0.016257 -0.000000
204 C 2 1.988330 1.988330 0.023339 0.000000
205 C 2 1.992183 1.992183 0.015634 -0.000000
206 C 2 2.005577 2.005577 -0.011154 -0.000000
207 C 2 2.002331 2.002331 -0.004661 0.000000
208 C 2 2.002306 2.002306 -0.004611 -0.000000
209 C 2 1.998620 1.998620 0.002761 0.000000
210 C 2 1.999728 1.999728 0.000543 -0.000000
211 C 2 1.991806 1.991806 0.016388 0.000000
212 C 2 1.998758 1.998758 0.002484 -0.000000
213 C 2 1.997796 1.997796 0.004409 0.000000
214 C 2 2.000907 2.000907 -0.001815 0.000000
215 C 2 1.996560 1.996560 0.006880 -0.000000
216 C 2 2.000657 2.000657 -0.001315 -0.000000
217 C 2 1.999264 1.999264 0.001472 -0.000000
218 C 2 1.997359 1.997359 0.005281 0.000000
219 C 2 1.995225 1.995225 0.009550 -0.000000
220 C 2 1.994580 1.994580 0.010840 0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.514 5.514 -0.000 -0.029
2 Au 1 11.000 5.510 5.510 -0.000 -0.019
3 Au 1 11.000 5.512 5.512 -0.000 -0.023
4 Au 1 11.000 5.514 5.514 0.000 -0.028
5 Au 1 11.000 5.509 5.509 0.000 -0.018
6 Au 1 11.000 5.502 5.502 0.000 -0.005
7 Au 1 11.000 5.516 5.516 -0.000 -0.032
8 Au 1 11.000 5.504 5.504 0.000 -0.009
9 Au 1 11.000 5.514 5.514 -0.000 -0.028
10 Au 1 11.000 5.501 5.501 0.000 -0.001
11 Au 1 11.000 5.509 5.509 -0.000 -0.018
12 Au 1 11.000 5.509 5.509 -0.000 -0.018
13 Au 1 11.000 5.514 5.514 0.000 -0.027
14 Au 1 11.000 5.497 5.497 0.000 0.007
15 Au 1 11.000 5.497 5.497 -0.000 0.005
16 Au 1 11.000 5.505 5.505 0.000 -0.009
17 Au 1 11.000 5.499 5.499 0.000 0.003
18 Au 1 11.000 5.501 5.501 0.000 -0.002
19 Au 1 11.000 5.492 5.492 0.000 0.016
20 Au 1 11.000 5.510 5.510 -0.000 -0.020
21 Au 1 11.000 5.515 5.515 -0.000 -0.031
22 Au 1 11.000 5.501 5.501 -0.000 -0.002
23 Au 1 11.000 5.479 5.479 0.000 0.043
24 Au 1 11.000 5.517 5.517 0.000 -0.034
25 Au 1 11.000 5.483 5.483 0.000 0.034
26 Au 1 11.000 5.515 5.515 0.000 -0.031
27 Au 1 11.000 5.482 5.482 -0.000 0.035
28 Au 1 11.000 5.595 5.595 -0.000 -0.190
29 Au 1 11.000 5.489 5.489 -0.000 0.023
30 Au 1 11.000 5.521 5.521 -0.000 -0.043
31 Au 1 11.000 5.482 5.482 -0.000 0.036
32 Au 1 11.000 5.546 5.546 -0.000 -0.091
33 Au 1 11.000 5.482 5.482 -0.000 0.035
34 Au 1 11.000 5.509 5.509 -0.000 -0.017
35 Au 1 11.000 5.508 5.508 0.000 -0.015
36 Au 1 11.000 5.501 5.501 -0.000 -0.001
37 Au 1 11.000 5.509 5.509 -0.000 -0.018
38 Au 1 11.000 5.499 5.499 0.000 0.001
39 Au 1 11.000 5.505 5.505 0.000 -0.010
40 Au 1 11.000 5.507 5.507 -0.000 -0.015
41 Au 1 11.000 5.507 5.507 -0.000 -0.015
42 Au 1 11.000 5.505 5.505 -0.000 -0.010
43 Au 1 11.000 5.499 5.499 0.000 0.003
44 Au 1 11.000 5.510 5.510 -0.000 -0.020
45 Au 1 11.000 5.512 5.512 0.000 -0.024
46 Au 1 11.000 5.506 5.506 -0.000 -0.011
47 Au 1 11.000 5.483 5.483 0.000 0.034
48 Au 1 11.000 5.533 5.533 0.000 -0.066
49 Au 1 11.000 5.490 5.490 0.000 0.021
50 Au 1 11.000 5.597 5.597 -0.000 -0.195
51 Au 1 11.000 5.494 5.494 0.000 0.011
52 Au 1 11.000 5.680 5.680 -0.000 -0.361
53 Au 1 11.000 5.494 5.494 0.000 0.012
54 Au 1 11.000 5.620 5.620 -0.000 -0.240
55 Au 1 11.000 5.488 5.488 0.000 0.024
56 Au 1 11.000 5.588 5.588 0.000 -0.176
57 Au 1 11.000 5.482 5.482 0.000 0.036
58 Au 1 11.000 5.524 5.524 0.000 -0.048
59 Au 1 11.000 5.514 5.514 0.000 -0.027
60 Au 1 11.000 5.505 5.505 0.000 -0.009
61 Au 1 11.000 5.511 5.511 -0.000 -0.022
62 Au 1 11.000 5.494 5.494 -0.000 0.012
63 Au 1 11.000 5.503 5.503 0.000 -0.006
64 Au 1 11.000 5.499 5.499 -0.000 0.001
65 Au 1 11.000 5.505 5.505 -0.000 -0.010
66 Au 1 11.000 5.498 5.498 -0.000 0.004
67 Au 1 11.000 5.498 5.498 0.000 0.005
68 Au 1 11.000 5.512 5.512 0.000 -0.024
69 Au 1 11.000 5.507 5.507 0.000 -0.014
70 Au 1 11.000 5.501 5.501 -0.000 -0.002
71 Au 1 11.000 5.482 5.482 -0.000 0.035
72 Au 1 11.000 5.509 5.509 0.000 -0.019
73 Au 1 11.000 5.483 5.483 0.000 0.035
74 Au 1 11.000 5.563 5.563 0.000 -0.127
75 Au 1 11.000 5.490 5.490 -0.000 0.020
76 Au 1 11.000 5.536 5.536 0.000 -0.072
77 Au 1 11.000 5.483 5.483 0.000 0.033
78 Au 1 11.000 5.596 5.596 0.000 -0.192
79 Au 1 11.000 5.483 5.483 0.000 0.034
80 Au 1 11.000 5.517 5.517 0.000 -0.035
81 Au 1 11.000 5.479 5.479 -0.000 0.042
82 Au 1 11.000 5.517 5.517 0.000 -0.035
83 Au 1 11.000 5.514 5.514 -0.000 -0.028
84 Au 1 11.000 5.501 5.501 -0.000 -0.003
85 Au 1 11.000 5.511 5.511 0.000 -0.022
86 Au 1 11.000 5.508 5.508 0.000 -0.016
87 Au 1 11.000 5.507 5.507 0.000 -0.015
88 Au 1 11.000 5.511 5.511 0.000 -0.021
89 Au 1 11.000 5.509 5.509 -0.000 -0.018
90 Au 1 11.000 5.508 5.508 0.000 -0.016
91 Au 1 11.000 5.501 5.501 0.000 -0.003
92 Au 1 11.000 5.516 5.516 0.000 -0.032
93 Au 1 11.000 5.505 5.505 0.000 -0.011
94 Au 1 11.000 5.518 5.518 0.000 -0.037
95 Au 1 11.000 5.501 5.501 0.000 -0.002
96 Au 1 11.000 5.513 5.513 -0.000 -0.026
97 Au 1 11.000 5.510 5.510 0.000 -0.020
98 Au 1 11.000 5.508 5.508 -0.000 -0.015
99 Au 1 11.000 5.507 5.507 -0.000 -0.015
100 Au 1 11.000 5.518 5.518 0.000 -0.036
101 Au 1 11.000 5.510 5.510 0.000 -0.019
102 Au 1 11.000 5.488 5.488 -0.000 0.024
103 Au 1 11.000 5.487 5.487 -0.000 0.026
104 Au 1 11.000 5.492 5.492 0.000 0.016
105 Au 1 11.000 5.488 5.488 -0.000 0.023
106 Au 1 11.000 5.489 5.489 0.000 0.021
107 Au 1 11.000 5.485 5.485 -0.000 0.030
108 Au 1 11.000 5.507 5.507 -0.000 -0.015
109 Au 1 11.000 5.508 5.508 0.000 -0.015
110 Au 1 11.000 5.489 5.489 0.000 0.023
111 Au 1 11.000 5.491 5.491 -0.000 0.019
112 Au 1 11.000 5.494 5.494 -0.000 0.011
113 Au 1 11.000 5.495 5.495 0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.019
115 Au 1 11.000 5.489 5.489 0.000 0.023
116 Au 1 11.000 5.507 5.507 0.000 -0.013
117 Au 1 11.000 5.507 5.507 0.000 -0.013
118 Au 1 11.000 5.484 5.484 -0.000 0.032
119 Au 1 11.000 5.490 5.490 0.000 0.020
120 Au 1 11.000 5.488 5.488 0.000 0.023
121 Au 1 11.000 5.492 5.492 0.000 0.016
122 Au 1 11.000 5.486 5.486 0.000 0.027
123 Au 1 11.000 5.488 5.488 0.000 0.024
124 Au 1 11.000 5.509 5.509 -0.000 -0.018
125 Au 1 11.000 5.521 5.521 0.000 -0.042
126 Au 1 11.000 5.508 5.508 -0.000 -0.015
127 Au 1 11.000 5.510 5.510 0.000 -0.019
128 Au 1 11.000 5.510 5.510 0.000 -0.021
129 Au 1 11.000 5.500 5.500 0.000 0.000
130 Au 1 11.000 5.500 5.500 -0.000 0.001
131 Au 1 11.000 5.501 5.501 -0.000 -0.001
132 Au 1 11.000 5.504 5.504 0.000 -0.009
133 Au 1 11.000 5.500 5.500 0.000 0.000
134 Au 1 11.000 5.488 5.488 -0.000 0.025
135 Au 1 11.000 5.486 5.486 -0.000 0.028
136 Au 1 11.000 5.496 5.496 -0.000 0.007
137 Au 1 11.000 5.487 5.487 0.000 0.027
138 Au 1 11.000 5.491 5.491 0.000 0.019
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.502 5.502 -0.000 -0.003
141 Au 1 11.000 5.501 5.501 -0.000 -0.002
142 Au 1 11.000 5.487 5.487 -0.000 0.025
143 Au 1 11.000 5.497 5.497 0.000 0.007
144 Au 1 11.000 5.506 5.506 -0.000 -0.012
145 Au 1 11.000 5.505 5.505 0.000 -0.010
146 Au 1 11.000 5.496 5.496 0.000 0.008
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.501 5.501 -0.000 -0.002
149 Au 1 11.000 5.500 5.500 -0.000 0.001
150 Au 1 11.000 5.483 5.483 0.000 0.033
151 Au 1 11.000 5.493 5.493 0.000 0.013
152 Au 1 11.000 5.488 5.488 0.000 0.023
153 Au 1 11.000 5.499 5.499 0.000 0.003
154 Au 1 11.000 5.487 5.487 0.000 0.025
155 Au 1 11.000 5.488 5.488 0.000 0.024
156 Au 1 11.000 5.499 5.499 -0.000 0.002
157 Au 1 11.000 5.504 5.504 -0.000 -0.008
158 Au 1 11.000 5.500 5.500 0.000 0.000
159 Au 1 11.000 5.502 5.502 0.000 -0.004
160 Au 1 11.000 5.501 5.501 0.000 -0.002
161 C 2 4.000 1.995 1.995 -0.000 0.010
162 C 2 4.000 1.994 1.994 0.000 0.012
163 C 2 4.000 2.001 2.001 0.000 -0.001
164 C 2 4.000 1.999 1.999 0.000 0.002
165 C 2 4.000 1.999 1.999 0.000 0.002
166 C 2 4.000 1.999 1.999 -0.000 0.002
167 C 2 4.000 1.974 1.974 0.000 0.051
168 C 2 4.000 1.984 1.984 0.000 0.033
169 C 2 4.000 1.998 1.998 -0.000 0.004
170 C 2 4.000 2.001 2.001 0.000 -0.003
171 C 2 4.000 1.990 1.990 0.000 0.021
172 C 2 4.000 2.000 2.000 0.000 0.000
173 C 2 4.000 2.001 2.001 0.000 -0.003
174 C 2 4.000 1.998 1.998 0.000 0.003
175 C 2 4.000 2.000 2.000 0.000 -0.000
176 C 2 4.000 2.000 2.000 0.000 -0.000
177 C 2 4.000 1.998 1.998 0.000 0.005
178 C 2 4.000 1.986 1.986 -0.000 0.027
179 C 2 4.000 1.929 1.929 0.000 0.142
180 C 2 4.000 1.934 1.934 0.000 0.133
181 C 2 4.000 1.910 1.910 0.000 0.179
182 C 2 4.000 1.957 1.957 -0.000 0.085
183 C 2 4.000 1.926 1.926 -0.000 0.148
184 C 2 4.000 1.977 1.977 0.000 0.045
185 C 2 4.000 1.999 1.999 0.000 0.002
186 C 2 4.000 2.000 2.000 0.000 0.001
187 C 2 4.000 1.994 1.994 -0.000 0.012
188 C 2 4.000 1.995 1.995 0.000 0.010
189 C 2 4.000 2.001 2.001 0.000 -0.003
190 C 2 4.000 1.997 1.997 -0.000 0.005
191 C 2 4.000 1.865 1.865 -0.000 0.270
192 C 2 4.000 1.921 1.921 0.000 0.158
193 C 2 4.000 1.989 1.989 -0.000 0.022
194 C 2 4.000 1.999 1.999 -0.000 0.003
195 C 2 4.000 2.000 2.000 0.000 -0.000
196 C 2 4.000 1.995 1.995 0.000 0.010
197 C 2 4.000 1.999 1.999 -0.000 0.002
198 C 2 4.000 1.998 1.998 0.000 0.005
199 C 2 4.000 1.980 1.980 0.000 0.039
200 C 2 4.000 1.999 1.999 -0.000 0.002
201 C 2 4.000 1.950 1.950 -0.000 0.101
202 C 2 4.000 1.988 1.988 0.000 0.025
203 C 2 4.000 1.974 1.974 -0.000 0.053
204 C 2 4.000 1.945 1.945 0.000 0.111
205 C 2 4.000 1.996 1.996 -0.000 0.007
206 C 2 4.000 2.002 2.002 0.000 -0.005
207 C 2 4.000 1.999 1.999 0.000 0.003
208 C 2 4.000 1.998 1.998 -0.000 0.005
209 C 2 4.000 1.999 1.999 0.000 0.001
210 C 2 4.000 2.000 2.000 -0.000 -0.001
211 C 2 4.000 1.968 1.968 0.000 0.064
212 C 2 4.000 1.998 1.998 0.000 0.004
213 C 2 4.000 1.999 1.999 0.000 0.002
214 C 2 4.000 2.001 2.001 0.000 -0.002
215 C 2 4.000 1.997 1.997 0.000 0.006
216 C 2 4.000 2.001 2.001 0.000 -0.001
217 C 2 4.000 1.999 1.999 -0.000 0.002
218 C 2 4.000 1.998 1.998 0.000 0.004
219 C 2 4.000 1.995 1.995 -0.000 0.009
220 C 2 4.000 1.998 1.998 0.000 0.003
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.167399806710819
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -5655.1673998067
Real energy change = -0.0140937864
Predicted change in energy = -0.0131666753
Scaling factor = 0.5899106337
Step size = 0.2129597802
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1682.848
Convergence check :
Max. step size = 0.2129597802
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0455275426
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0162876222
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0019767074
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 10
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.0 0.02341311 -5655.1104091040 -5.66E+03
2 Broy./Diag. 0.40E+00 34.3 0.00843186 -5655.5455903185 -4.35E-01
3 Broy./Diag. 0.40E+00 34.8 0.00497192 -5655.2051599452 3.40E-01
4 Broy./Diag. 0.40E+00 34.8 0.00572925 -5655.1995763777 5.58E-03
5 Broy./Diag. 0.40E+00 35.1 0.00332680 -5655.1772143903 2.24E-02
6 Broy./Diag. 0.40E+00 35.2 0.00090553 -5655.1462411788 3.10E-02
7 Broy./Diag. 0.40E+00 35.6 0.00066566 -5655.1730766559 -2.68E-02
8 Broy./Diag. 0.40E+00 35.9 0.00037556 -5655.1763987044 -3.32E-03
9 Broy./Diag. 0.40E+00 36.3 0.00020506 -5655.1752960198 1.10E-03
10 Broy./Diag. 0.40E+00 36.7 0.00017964 -5655.1769174458 -1.62E-03
11 Broy./Diag. 0.40E+00 36.7 0.00015127 -5655.1773726207 -4.55E-04
12 Broy./Diag. 0.40E+00 36.7 0.00008708 -5655.1762763272 1.10E-03
13 Broy./Diag. 0.40E+00 36.6 0.00003618 -5655.1769541781 -6.78E-04
14 Broy./Diag. 0.40E+00 36.6 0.00001851 -5655.1785703624 -1.62E-03
15 Broy./Diag. 0.40E+00 36.6 0.00002347 -5655.1789503574 -3.80E-04
16 Broy./Diag. 0.40E+00 36.6 0.00002737 -5655.1790922102 -1.42E-04
17 Broy./Diag. 0.40E+00 36.7 0.00001469 -5655.1792025085 -1.10E-04
18 Broy./Diag. 0.40E+00 36.6 0.00001248 -5655.1789129325 2.90E-04
19 Broy./Diag. 0.40E+00 36.7 0.00001404 -5655.1785966935 3.16E-04
20 Broy./Diag. 0.40E+00 36.8 0.00001078 -5655.1786800845 -8.34E-05
21 Broy./Diag. 0.40E+00 36.8 0.00001141 -5655.1787000818 -2.00E-05
22 Broy./Diag. 0.40E+00 37.0 0.00000749 -5655.1785687565 1.31E-04
23 Broy./Diag. 0.40E+00 36.9 0.00000422 -5655.1785306262 3.81E-05
24 Broy./Diag. 0.40E+00 37.0 0.00000183 -5655.1785118505 1.88E-05
25 Broy./Diag. 0.40E+00 37.0 0.00000211 -5655.1783994202 1.12E-04
26 Broy./Diag. 0.40E+00 37.0 0.00000232 -5655.1783446542 5.48E-05
27 Broy./Diag. 0.40E+00 36.9 0.00000207 -5655.1783478481 -3.19E-06
28 Broy./Diag. 0.40E+00 36.8 0.00000135 -5655.1783240197 2.38E-05
29 Broy./Diag. 0.40E+00 36.7 0.00000147 -5655.1782958562 2.82E-05
30 Broy./Diag. 0.40E+00 36.8 0.00000114 -5655.1783049217 -9.07E-06
31 Broy./Diag. 0.40E+00 36.8 0.00000123 -5655.1782937657 1.12E-05
32 Broy./Diag. 0.40E+00 36.8 0.00000120 -5655.1782710072 2.28E-05
33 Broy./Diag. 0.40E+00 36.8 0.00000060 -5655.1782728600 -1.85E-06
34 Broy./Diag. 0.40E+00 36.8 0.00000029 -5655.1782767541 -3.89E-06
35 Broy./Diag. 0.40E+00 36.7 0.00000030 -5655.1782713084 5.45E-06
36 Broy./Diag. 0.40E+00 36.7 0.00000039 -5655.1782748263 -3.52E-06
37 Broy./Diag. 0.40E+00 36.8 0.00000036 -5655.1782785244 -3.70E-06
38 Broy./Diag. 0.40E+00 36.9 0.00000022 -5655.1782765626 1.96E-06
39 Broy./Diag. 0.40E+00 37.0 0.00000021 -5655.1782760577 5.05E-07
40 Broy./Diag. 0.40E+00 37.1 0.00000018 -5655.1782799770 -3.92E-06
41 Broy./Diag. 0.40E+00 37.0 0.00000024 -5655.1782803668 -3.90E-07
42 Broy./Diag. 0.40E+00 37.1 0.00000020 -5655.1782804004 -3.36E-08
43 Broy./Diag. 0.40E+00 37.1 0.00000012 -5655.1782839041 -3.50E-06
44 Broy./Diag. 0.40E+00 37.1 0.00000006 -5655.1782855638 -1.66E-06
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -1999.9999999975 0.0000000025
Core density on regular grids: 1999.9999996918 -0.0000003082
Total charge density on r-space grids: -0.0000003057
Total charge density g-space grids: -0.0000003057
Overlap energy of the core charge distribution: 0.00606513526101
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3222.96406392814242
Hartree energy: 2128.30024446094285
Exchange-correlation energy: -945.77568101692623
Dispersion energy: -4.03431861274296
Electronic entropic energy: -0.00399954368082
Fermi energy: -0.09945983464047
Total energy: -5655.17828556380937
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.514755 5.514755 -0.029509 -0.000000
2 Au 1 5.524203 5.524203 -0.048406 0.000000
3 Au 1 5.519349 5.519349 -0.038697 0.000000
4 Au 1 5.520297 5.520297 -0.040594 0.000000
5 Au 1 5.529117 5.529117 -0.058234 0.000000
6 Au 1 5.520535 5.520535 -0.041070 -0.000000
7 Au 1 5.529987 5.529987 -0.059974 -0.000000
8 Au 1 5.526794 5.526794 -0.053589 0.000000
9 Au 1 5.532061 5.532061 -0.064122 -0.000000
10 Au 1 5.524436 5.524436 -0.048873 0.000000
11 Au 1 5.544036 5.544036 -0.088072 0.000000
12 Au 1 5.509196 5.509196 -0.018391 -0.000000
13 Au 1 5.513665 5.513665 -0.027330 0.000000
14 Au 1 5.479886 5.479886 0.040227 -0.000000
15 Au 1 5.483452 5.483452 0.033096 -0.000000
16 Au 1 5.494988 5.494988 0.010023 -0.000000
17 Au 1 5.499104 5.499104 0.001792 -0.000000
18 Au 1 5.503196 5.503196 -0.006392 -0.000000
19 Au 1 5.473160 5.473160 0.053680 -0.000000
20 Au 1 5.519336 5.519336 -0.038671 -0.000000
21 Au 1 5.525526 5.525526 -0.051051 0.000000
22 Au 1 5.519960 5.519960 -0.039920 -0.000000
23 Au 1 5.473250 5.473250 0.053499 -0.000000
24 Au 1 5.527128 5.527128 -0.054256 0.000000
25 Au 1 5.467024 5.467024 0.065953 0.000000
26 Au 1 5.529097 5.529097 -0.058195 -0.000000
27 Au 1 5.444482 5.444482 0.111037 0.000000
28 Au 1 5.534064 5.534064 -0.068128 0.000000
29 Au 1 5.465072 5.465072 0.069857 -0.000000
30 Au 1 5.539966 5.539966 -0.079932 0.000000
31 Au 1 5.433625 5.433625 0.132749 0.000000
32 Au 1 5.507484 5.507484 -0.014968 0.000000
33 Au 1 5.436562 5.436562 0.126876 0.000000
34 Au 1 5.538405 5.538405 -0.076811 -0.000000
35 Au 1 5.540540 5.540540 -0.081081 -0.000000
36 Au 1 5.523338 5.523338 -0.046676 0.000000
37 Au 1 5.525272 5.525272 -0.050545 -0.000000
38 Au 1 5.498504 5.498504 0.002993 0.000000
39 Au 1 5.493278 5.493278 0.013444 0.000000
40 Au 1 5.471001 5.471001 0.057998 0.000000
41 Au 1 5.480856 5.480856 0.038288 -0.000000
42 Au 1 5.492203 5.492203 0.015594 -0.000000
43 Au 1 5.498221 5.498221 0.003559 -0.000000
44 Au 1 5.524955 5.524955 -0.049910 -0.000000
45 Au 1 5.530974 5.530974 -0.061947 -0.000000
46 Au 1 5.528076 5.528076 -0.056152 0.000000
47 Au 1 5.447910 5.447910 0.104180 0.000000
48 Au 1 5.537955 5.537955 -0.075909 0.000000
49 Au 1 5.474157 5.474157 0.051685 0.000000
50 Au 1 5.530056 5.530056 -0.060112 -0.000000
51 Au 1 5.512268 5.512268 -0.024536 0.000000
52 Au 1 5.558030 5.558030 -0.116060 0.000000
53 Au 1 5.516472 5.516472 -0.032944 0.000000
54 Au 1 5.550608 5.550608 -0.101216 -0.000000
55 Au 1 5.465253 5.465253 0.069494 0.000000
56 Au 1 5.526212 5.526212 -0.052423 -0.000000
57 Au 1 5.443953 5.443953 0.112094 -0.000000
58 Au 1 5.538517 5.538517 -0.077034 -0.000000
59 Au 1 5.530362 5.530362 -0.060723 0.000000
60 Au 1 5.527418 5.527418 -0.054836 0.000000
61 Au 1 5.515902 5.515902 -0.031803 0.000000
62 Au 1 5.466625 5.466625 0.066750 0.000000
63 Au 1 5.495776 5.495776 0.008448 -0.000000
64 Au 1 5.501621 5.501621 -0.003242 0.000000
65 Au 1 5.488900 5.488900 0.022201 -0.000000
66 Au 1 5.481470 5.481470 0.037059 0.000000
67 Au 1 5.479167 5.479167 0.041666 -0.000000
68 Au 1 5.517558 5.517558 -0.035116 -0.000000
69 Au 1 5.544447 5.544447 -0.088894 0.000000
70 Au 1 5.525128 5.525128 -0.050257 0.000000
71 Au 1 5.435806 5.435806 0.128388 0.000000
72 Au 1 5.533223 5.533223 -0.066446 -0.000000
73 Au 1 5.438196 5.438196 0.123609 -0.000000
74 Au 1 5.514805 5.514805 -0.029611 -0.000000
75 Au 1 5.480981 5.480981 0.038037 -0.000000
76 Au 1 5.528620 5.528620 -0.057240 0.000000
77 Au 1 5.449971 5.449971 0.100058 -0.000000
78 Au 1 5.530665 5.530665 -0.061329 -0.000000
79 Au 1 5.466442 5.466442 0.067115 -0.000000
80 Au 1 5.520552 5.520552 -0.041104 -0.000000
81 Au 1 5.468491 5.468491 0.063019 -0.000000
82 Au 1 5.531429 5.531429 -0.062857 0.000000
83 Au 1 5.521967 5.521967 -0.043933 -0.000000
84 Au 1 5.519999 5.519999 -0.039997 0.000000
85 Au 1 5.524452 5.524452 -0.048904 0.000000
86 Au 1 5.520744 5.520744 -0.041488 0.000000
87 Au 1 5.529679 5.529679 -0.059357 -0.000000
88 Au 1 5.516318 5.516318 -0.032636 -0.000000
89 Au 1 5.512707 5.512707 -0.025414 -0.000000
90 Au 1 5.541342 5.541342 -0.082684 0.000000
91 Au 1 5.527649 5.527649 -0.055298 -0.000000
92 Au 1 5.537169 5.537169 -0.074338 -0.000000
93 Au 1 5.529769 5.529769 -0.059538 0.000000
94 Au 1 5.534977 5.534977 -0.069955 0.000000
95 Au 1 5.524476 5.524476 -0.048951 -0.000000
96 Au 1 5.531169 5.531169 -0.062338 0.000000
97 Au 1 5.494960 5.494960 0.010080 0.000000
98 Au 1 5.468921 5.468921 0.062157 -0.000000
99 Au 1 5.468962 5.468962 0.062075 0.000000
100 Au 1 5.495488 5.495488 0.009024 -0.000000
101 Au 1 5.494813 5.494813 0.010374 -0.000000
102 Au 1 5.466855 5.466855 0.066290 0.000000
103 Au 1 5.473664 5.473664 0.052673 0.000000
104 Au 1 5.441254 5.441254 0.117491 -0.000000
105 Au 1 5.473232 5.473232 0.053536 0.000000
106 Au 1 5.436737 5.436737 0.126527 -0.000000
107 Au 1 5.503514 5.503514 -0.007029 0.000000
108 Au 1 5.462235 5.462235 0.075530 0.000000
109 Au 1 5.467316 5.467316 0.065368 -0.000000
110 Au 1 5.477365 5.477365 0.045271 -0.000000
111 Au 1 5.444914 5.444914 0.110171 0.000000
112 Au 1 5.454826 5.454826 0.090348 -0.000000
113 Au 1 5.449032 5.449032 0.101937 -0.000000
114 Au 1 5.446642 5.446642 0.106716 0.000000
115 Au 1 5.470166 5.470166 0.059667 -0.000000
116 Au 1 5.471850 5.471850 0.056301 0.000000
117 Au 1 5.473975 5.473975 0.052049 -0.000000
118 Au 1 5.510811 5.510811 -0.021622 -0.000000
119 Au 1 5.441374 5.441374 0.117253 0.000000
120 Au 1 5.478301 5.478301 0.043399 -0.000000
121 Au 1 5.445729 5.445729 0.108542 -0.000000
122 Au 1 5.475781 5.475781 0.048438 -0.000000
123 Au 1 5.472447 5.472447 0.055105 0.000000
124 Au 1 5.498675 5.498675 0.002650 -0.000000
125 Au 1 5.487067 5.487067 0.025867 0.000000
126 Au 1 5.454974 5.454974 0.090051 0.000000
127 Au 1 5.453252 5.453252 0.093496 -0.000000
128 Au 1 5.481558 5.481558 0.036883 -0.000000
129 Au 1 5.505059 5.505059 -0.010118 -0.000000
130 Au 1 5.492031 5.492031 0.015938 -0.000000
131 Au 1 5.486809 5.486809 0.026382 -0.000000
132 Au 1 5.493634 5.493634 0.012732 0.000000
133 Au 1 5.502711 5.502711 -0.005422 -0.000000
134 Au 1 5.528596 5.528596 -0.057192 -0.000000
135 Au 1 5.519350 5.519350 -0.038701 0.000000
136 Au 1 5.512020 5.512020 -0.024040 -0.000000
137 Au 1 5.529445 5.529445 -0.058891 0.000000
138 Au 1 5.500986 5.500986 -0.001972 0.000000
139 Au 1 5.550941 5.550941 -0.101883 -0.000000
140 Au 1 5.486925 5.486925 0.026149 -0.000000
141 Au 1 5.492534 5.492534 0.014933 -0.000000
142 Au 1 5.527442 5.527442 -0.054884 0.000000
143 Au 1 5.503900 5.503900 -0.007800 0.000000
144 Au 1 5.516179 5.516179 -0.032358 0.000000
145 Au 1 5.524019 5.524019 -0.048037 0.000000
146 Au 1 5.500569 5.500569 -0.001137 0.000000
147 Au 1 5.533144 5.533144 -0.066288 0.000000
148 Au 1 5.490698 5.490698 0.018604 0.000000
149 Au 1 5.489174 5.489174 0.021651 0.000000
150 Au 1 5.540418 5.540418 -0.080836 -0.000000
151 Au 1 5.503721 5.503721 -0.007442 0.000000
152 Au 1 5.519069 5.519069 -0.038137 0.000000
153 Au 1 5.516799 5.516799 -0.033597 -0.000000
154 Au 1 5.512490 5.512490 -0.024980 -0.000000
155 Au 1 5.529631 5.529631 -0.059261 -0.000000
156 Au 1 5.501843 5.501843 -0.003685 -0.000000
157 Au 1 5.500226 5.500226 -0.000451 0.000000
158 Au 1 5.494153 5.494153 0.011694 0.000000
159 Au 1 5.503144 5.503144 -0.006288 0.000000
160 Au 1 5.514428 5.514428 -0.028856 0.000000
161 C 2 1.995554 1.995554 0.008892 0.000000
162 C 2 1.995709 1.995709 0.008581 -0.000000
163 C 2 1.996448 1.996448 0.007104 -0.000000
164 C 2 2.000945 2.000945 -0.001890 0.000000
165 C 2 1.997829 1.997829 0.004343 -0.000000
166 C 2 1.998386 1.998386 0.003228 0.000000
167 C 2 1.992646 1.992646 0.014707 -0.000000
168 C 2 1.994499 1.994499 0.011003 -0.000000
169 C 2 2.001695 2.001695 -0.003391 0.000000
170 C 2 1.999925 1.999925 0.000149 0.000000
171 C 2 1.995296 1.995296 0.009408 0.000000
172 C 2 1.996115 1.996115 0.007770 -0.000000
173 C 2 1.999147 1.999147 0.001707 0.000000
174 C 2 2.002596 2.002596 -0.005192 -0.000000
175 C 2 2.001263 2.001263 -0.002526 0.000000
176 C 2 2.000966 2.000966 -0.001932 -0.000000
177 C 2 1.996362 1.996362 0.007276 0.000000
178 C 2 1.993314 1.993314 0.013372 0.000000
179 C 2 1.999577 1.999577 0.000845 -0.000000
180 C 2 1.993554 1.993554 0.012892 -0.000000
181 C 2 1.984217 1.984217 0.031567 -0.000000
182 C 2 1.995339 1.995339 0.009322 -0.000000
183 C 2 1.999157 1.999157 0.001686 0.000000
184 C 2 1.994546 1.994546 0.010907 -0.000000
185 C 2 1.999527 1.999527 0.000946 -0.000000
186 C 2 2.000043 2.000043 -0.000086 0.000000
187 C 2 2.004582 2.004582 -0.009164 0.000000
188 C 2 2.003738 2.003738 -0.007477 -0.000000
189 C 2 1.999063 1.999063 0.001874 0.000000
190 C 2 1.998223 1.998223 0.003555 0.000000
191 C 2 2.036533 2.036533 -0.073066 0.000000
192 C 2 1.979318 1.979318 0.041364 -0.000000
193 C 2 1.994834 1.994834 0.010331 -0.000000
194 C 2 1.997048 1.997048 0.005905 0.000000
195 C 2 2.001646 2.001646 -0.003293 -0.000000
196 C 2 2.002510 2.002510 -0.005020 -0.000000
197 C 2 2.001016 2.001016 -0.002032 -0.000000
198 C 2 2.001716 2.001716 -0.003433 -0.000000
199 C 2 1.993889 1.993889 0.012222 -0.000000
200 C 2 1.995644 1.995644 0.008713 0.000000
201 C 2 2.000585 2.000585 -0.001169 0.000000
202 C 2 1.993622 1.993622 0.012755 -0.000000
203 C 2 1.994871 1.994871 0.010258 -0.000000
204 C 2 1.986696 1.986696 0.026608 -0.000000
205 C 2 1.997994 1.997994 0.004011 0.000000
206 C 2 2.000715 2.000715 -0.001430 -0.000000
207 C 2 2.003843 2.003843 -0.007685 -0.000000
208 C 2 2.001342 2.001342 -0.002685 0.000000
209 C 2 1.999175 1.999175 0.001650 0.000000
210 C 2 1.999367 1.999367 0.001266 -0.000000
211 C 2 1.990244 1.990244 0.019511 0.000000
212 C 2 1.994797 1.994797 0.010405 0.000000
213 C 2 1.997900 1.997900 0.004200 -0.000000
214 C 2 2.001719 2.001719 -0.003438 0.000000
215 C 2 1.996838 1.996838 0.006323 -0.000000
216 C 2 2.001729 2.001729 -0.003457 0.000000
217 C 2 1.998144 1.998144 0.003712 0.000000
218 C 2 1.996418 1.996418 0.007164 0.000000
219 C 2 1.997388 1.997388 0.005224 0.000000
220 C 2 1.995642 1.995642 0.008715 0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.514 5.514 0.000 -0.028
2 Au 1 11.000 5.510 5.510 0.000 -0.019
3 Au 1 11.000 5.511 5.511 0.000 -0.022
4 Au 1 11.000 5.514 5.514 0.000 -0.028
5 Au 1 11.000 5.509 5.509 0.000 -0.018
6 Au 1 11.000 5.502 5.502 0.000 -0.004
7 Au 1 11.000 5.517 5.517 0.000 -0.033
8 Au 1 11.000 5.504 5.504 0.000 -0.008
9 Au 1 11.000 5.515 5.515 0.000 -0.030
10 Au 1 11.000 5.500 5.500 0.000 0.000
11 Au 1 11.000 5.509 5.509 0.000 -0.018
12 Au 1 11.000 5.509 5.509 0.000 -0.018
13 Au 1 11.000 5.513 5.513 -0.000 -0.027
14 Au 1 11.000 5.496 5.496 0.000 0.008
15 Au 1 11.000 5.497 5.497 0.000 0.006
16 Au 1 11.000 5.504 5.504 0.000 -0.008
17 Au 1 11.000 5.498 5.498 0.000 0.003
18 Au 1 11.000 5.500 5.500 0.000 -0.001
19 Au 1 11.000 5.491 5.491 0.000 0.018
20 Au 1 11.000 5.510 5.510 0.000 -0.020
21 Au 1 11.000 5.516 5.516 0.000 -0.031
22 Au 1 11.000 5.501 5.501 0.000 -0.002
23 Au 1 11.000 5.479 5.479 0.000 0.042
24 Au 1 11.000 5.517 5.517 0.000 -0.034
25 Au 1 11.000 5.483 5.483 0.000 0.034
26 Au 1 11.000 5.515 5.515 0.000 -0.030
27 Au 1 11.000 5.483 5.483 0.000 0.034
28 Au 1 11.000 5.598 5.598 0.000 -0.196
29 Au 1 11.000 5.489 5.489 -0.000 0.022
30 Au 1 11.000 5.522 5.522 0.000 -0.043
31 Au 1 11.000 5.482 5.482 0.000 0.035
32 Au 1 11.000 5.549 5.549 -0.000 -0.099
33 Au 1 11.000 5.483 5.483 0.000 0.034
34 Au 1 11.000 5.508 5.508 0.000 -0.017
35 Au 1 11.000 5.508 5.508 -0.000 -0.016
36 Au 1 11.000 5.500 5.500 0.000 0.000
37 Au 1 11.000 5.509 5.509 0.000 -0.019
38 Au 1 11.000 5.499 5.499 0.000 0.001
39 Au 1 11.000 5.504 5.504 0.000 -0.009
40 Au 1 11.000 5.507 5.507 0.000 -0.015
41 Au 1 11.000 5.507 5.507 -0.000 -0.014
42 Au 1 11.000 5.504 5.504 -0.000 -0.009
43 Au 1 11.000 5.499 5.499 0.000 0.003
44 Au 1 11.000 5.510 5.510 0.000 -0.020
45 Au 1 11.000 5.513 5.513 0.000 -0.026
46 Au 1 11.000 5.505 5.505 0.000 -0.010
47 Au 1 11.000 5.483 5.483 0.000 0.033
48 Au 1 11.000 5.534 5.534 0.000 -0.067
49 Au 1 11.000 5.490 5.490 0.000 0.019
50 Au 1 11.000 5.601 5.601 0.000 -0.202
51 Au 1 11.000 5.495 5.495 -0.000 0.010
52 Au 1 11.000 5.677 5.677 0.000 -0.355
53 Au 1 11.000 5.494 5.494 -0.000 0.011
54 Au 1 11.000 5.619 5.619 -0.000 -0.239
55 Au 1 11.000 5.489 5.489 0.000 0.023
56 Au 1 11.000 5.589 5.589 0.000 -0.178
57 Au 1 11.000 5.483 5.483 -0.000 0.035
58 Au 1 11.000 5.524 5.524 -0.000 -0.048
59 Au 1 11.000 5.514 5.514 -0.000 -0.029
60 Au 1 11.000 5.504 5.504 0.000 -0.008
61 Au 1 11.000 5.511 5.511 0.000 -0.022
62 Au 1 11.000 5.493 5.493 0.000 0.015
63 Au 1 11.000 5.502 5.502 0.000 -0.004
64 Au 1 11.000 5.499 5.499 -0.000 0.002
65 Au 1 11.000 5.504 5.504 -0.000 -0.008
66 Au 1 11.000 5.497 5.497 -0.000 0.005
67 Au 1 11.000 5.497 5.497 -0.000 0.006
68 Au 1 11.000 5.513 5.513 0.000 -0.025
69 Au 1 11.000 5.507 5.507 0.000 -0.015
70 Au 1 11.000 5.500 5.500 0.000 -0.001
71 Au 1 11.000 5.483 5.483 0.000 0.035
72 Au 1 11.000 5.510 5.510 0.000 -0.020
73 Au 1 11.000 5.483 5.483 -0.000 0.034
74 Au 1 11.000 5.567 5.567 0.000 -0.134
75 Au 1 11.000 5.490 5.490 0.000 0.019
76 Au 1 11.000 5.537 5.537 0.000 -0.074
77 Au 1 11.000 5.484 5.484 -0.000 0.032
78 Au 1 11.000 5.597 5.597 0.000 -0.195
79 Au 1 11.000 5.483 5.483 0.000 0.034
80 Au 1 11.000 5.518 5.518 0.000 -0.036
81 Au 1 11.000 5.480 5.480 -0.000 0.041
82 Au 1 11.000 5.517 5.517 0.000 -0.035
83 Au 1 11.000 5.515 5.515 -0.000 -0.030
84 Au 1 11.000 5.502 5.502 0.000 -0.003
85 Au 1 11.000 5.511 5.511 0.000 -0.023
86 Au 1 11.000 5.508 5.508 0.000 -0.016
87 Au 1 11.000 5.508 5.508 -0.000 -0.016
88 Au 1 11.000 5.510 5.510 -0.000 -0.020
89 Au 1 11.000 5.509 5.509 -0.000 -0.019
90 Au 1 11.000 5.509 5.509 0.000 -0.017
91 Au 1 11.000 5.500 5.500 -0.000 -0.001
92 Au 1 11.000 5.517 5.517 -0.000 -0.033
93 Au 1 11.000 5.505 5.505 0.000 -0.010
94 Au 1 11.000 5.518 5.518 0.000 -0.037
95 Au 1 11.000 5.501 5.501 -0.000 -0.001
96 Au 1 11.000 5.512 5.512 0.000 -0.025
97 Au 1 11.000 5.510 5.510 0.000 -0.020
98 Au 1 11.000 5.508 5.508 -0.000 -0.015
99 Au 1 11.000 5.507 5.507 0.000 -0.015
100 Au 1 11.000 5.518 5.518 -0.000 -0.037
101 Au 1 11.000 5.510 5.510 0.000 -0.019
102 Au 1 11.000 5.488 5.488 0.000 0.024
103 Au 1 11.000 5.487 5.487 0.000 0.026
104 Au 1 11.000 5.492 5.492 0.000 0.016
105 Au 1 11.000 5.488 5.488 -0.000 0.023
106 Au 1 11.000 5.489 5.489 -0.000 0.022
107 Au 1 11.000 5.485 5.485 0.000 0.030
108 Au 1 11.000 5.507 5.507 0.000 -0.014
109 Au 1 11.000 5.508 5.508 0.000 -0.015
110 Au 1 11.000 5.489 5.489 0.000 0.023
111 Au 1 11.000 5.491 5.491 -0.000 0.019
112 Au 1 11.000 5.494 5.494 0.000 0.011
113 Au 1 11.000 5.495 5.495 -0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.019
115 Au 1 11.000 5.489 5.489 0.000 0.023
116 Au 1 11.000 5.506 5.506 -0.000 -0.013
117 Au 1 11.000 5.507 5.507 0.000 -0.013
118 Au 1 11.000 5.484 5.484 -0.000 0.032
119 Au 1 11.000 5.490 5.490 0.000 0.020
120 Au 1 11.000 5.488 5.488 0.000 0.024
121 Au 1 11.000 5.492 5.492 0.000 0.016
122 Au 1 11.000 5.486 5.486 0.000 0.027
123 Au 1 11.000 5.488 5.488 0.000 0.024
124 Au 1 11.000 5.509 5.509 0.000 -0.018
125 Au 1 11.000 5.521 5.521 0.000 -0.043
126 Au 1 11.000 5.508 5.508 0.000 -0.015
127 Au 1 11.000 5.509 5.509 0.000 -0.019
128 Au 1 11.000 5.510 5.510 0.000 -0.021
129 Au 1 11.000 5.500 5.500 0.000 0.000
130 Au 1 11.000 5.500 5.500 -0.000 0.000
131 Au 1 11.000 5.501 5.501 0.000 -0.001
132 Au 1 11.000 5.505 5.505 -0.000 -0.010
133 Au 1 11.000 5.500 5.500 -0.000 0.000
134 Au 1 11.000 5.488 5.488 -0.000 0.025
135 Au 1 11.000 5.486 5.486 -0.000 0.028
136 Au 1 11.000 5.496 5.496 0.000 0.007
137 Au 1 11.000 5.487 5.487 -0.000 0.027
138 Au 1 11.000 5.491 5.491 0.000 0.019
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.502 5.502 0.000 -0.003
141 Au 1 11.000 5.501 5.501 -0.000 -0.003
142 Au 1 11.000 5.487 5.487 0.000 0.025
143 Au 1 11.000 5.496 5.496 0.000 0.007
144 Au 1 11.000 5.506 5.506 -0.000 -0.011
145 Au 1 11.000 5.505 5.505 0.000 -0.010
146 Au 1 11.000 5.496 5.496 0.000 0.009
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.501 5.501 0.000 -0.002
149 Au 1 11.000 5.500 5.500 0.000 0.000
150 Au 1 11.000 5.483 5.483 0.000 0.033
151 Au 1 11.000 5.493 5.493 0.000 0.014
152 Au 1 11.000 5.488 5.488 0.000 0.023
153 Au 1 11.000 5.499 5.499 0.000 0.003
154 Au 1 11.000 5.487 5.487 0.000 0.025
155 Au 1 11.000 5.488 5.488 -0.000 0.024
156 Au 1 11.000 5.499 5.499 -0.000 0.002
157 Au 1 11.000 5.504 5.504 -0.000 -0.009
158 Au 1 11.000 5.500 5.500 0.000 0.000
159 Au 1 11.000 5.502 5.502 0.000 -0.004
160 Au 1 11.000 5.501 5.501 -0.000 -0.002
161 C 2 4.000 1.995 1.995 0.000 0.010
162 C 2 4.000 1.995 1.995 -0.000 0.010
163 C 2 4.000 1.999 1.999 0.000 0.003
164 C 2 4.000 2.000 2.000 0.000 -0.000
165 C 2 4.000 1.999 1.999 -0.000 0.002
166 C 2 4.000 1.999 1.999 0.000 0.001
167 C 2 4.000 1.974 1.974 -0.000 0.052
168 C 2 4.000 1.982 1.982 0.000 0.037
169 C 2 4.000 2.000 2.000 0.000 -0.000
170 C 2 4.000 2.000 2.000 0.000 0.000
171 C 2 4.000 1.991 1.991 -0.000 0.019
172 C 2 4.000 1.998 1.998 -0.000 0.003
173 C 2 4.000 2.000 2.000 0.000 0.000
174 C 2 4.000 2.000 2.000 0.000 0.000
175 C 2 4.000 2.000 2.000 0.000 -0.000
176 C 2 4.000 2.000 2.000 -0.000 -0.000
177 C 2 4.000 1.997 1.997 0.000 0.005
178 C 2 4.000 1.986 1.986 0.000 0.027
179 C 2 4.000 1.928 1.928 -0.000 0.145
180 C 2 4.000 1.932 1.932 -0.000 0.137
181 C 2 4.000 1.909 1.909 0.000 0.181
182 C 2 4.000 1.955 1.955 -0.000 0.089
183 C 2 4.000 1.926 1.926 -0.000 0.149
184 C 2 4.000 1.976 1.976 -0.000 0.047
185 C 2 4.000 2.000 2.000 0.000 0.001
186 C 2 4.000 2.000 2.000 0.000 0.000
187 C 2 4.000 1.994 1.994 -0.000 0.012
188 C 2 4.000 1.995 1.995 -0.000 0.009
189 C 2 4.000 2.000 2.000 0.000 0.000
190 C 2 4.000 1.998 1.998 -0.000 0.003
191 C 2 4.000 1.865 1.865 -0.000 0.270
192 C 2 4.000 1.921 1.921 0.000 0.157
193 C 2 4.000 1.990 1.990 -0.000 0.021
194 C 2 4.000 1.998 1.998 0.000 0.004
195 C 2 4.000 2.000 2.000 -0.000 0.000
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.000 2.000 -0.000 -0.001
198 C 2 4.000 1.997 1.997 -0.000 0.006
199 C 2 4.000 1.980 1.980 0.000 0.039
200 C 2 4.000 1.998 1.998 0.000 0.005
201 C 2 4.000 1.948 1.948 0.000 0.103
202 C 2 4.000 1.987 1.987 -0.000 0.026
203 C 2 4.000 1.973 1.973 0.000 0.055
204 C 2 4.000 1.944 1.944 -0.000 0.112
205 C 2 4.000 1.998 1.998 0.000 0.004
206 C 2 4.000 2.001 2.001 0.000 -0.001
207 C 2 4.000 1.999 1.999 -0.000 0.002
208 C 2 4.000 1.998 1.998 0.000 0.005
209 C 2 4.000 1.999 1.999 -0.000 0.001
210 C 2 4.000 2.000 2.000 0.000 -0.000
211 C 2 4.000 1.968 1.968 -0.000 0.063
212 C 2 4.000 1.997 1.997 0.000 0.006
213 C 2 4.000 2.000 2.000 0.000 0.000
214 C 2 4.000 2.001 2.001 0.000 -0.002
215 C 2 4.000 1.997 1.997 0.000 0.005
216 C 2 4.000 2.000 2.000 0.000 -0.000
217 C 2 4.000 1.999 1.999 0.000 0.002
218 C 2 4.000 1.998 1.998 0.000 0.004
219 C 2 4.000 1.995 1.995 0.000 0.010
220 C 2 4.000 1.999 1.999 0.000 0.003
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.178289494121600
-------- Informations at step = 10 ------------
Optimization Method = BFGS
Total Energy = -5655.1782894941
Real energy change = -0.0108896874
Predicted change in energy = -0.0079883059
Scaling factor = 0.5899106337
Step size = 0.1211430175
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1644.068
Convergence check :
Max. step size = 0.1211430175
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0262262981
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0081043476
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0013526455
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 11
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1018
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.1 0.02205797 -5655.1372817454 -5.66E+03
2 Broy./Diag. 0.40E+00 34.4 0.00576049 -5655.5750479405 -4.38E-01
3 Broy./Diag. 0.40E+00 35.0 0.00262291 -5655.0944606404 4.81E-01
4 Broy./Diag. 0.40E+00 35.0 0.00304057 -5655.2391892780 -1.45E-01
5 Broy./Diag. 0.40E+00 35.3 0.00264826 -5655.1412216134 9.80E-02
6 Broy./Diag. 0.40E+00 35.5 0.00142763 -5655.1897923605 -4.86E-02
7 Broy./Diag. 0.40E+00 35.8 0.00056955 -5655.1982723483 -8.48E-03
8 Broy./Diag. 0.40E+00 36.1 0.00044382 -5655.1903613673 7.91E-03
9 Broy./Diag. 0.40E+00 36.5 0.00016628 -5655.1886793545 1.68E-03
10 Broy./Diag. 0.40E+00 36.9 0.00004973 -5655.1888984862 -2.19E-04
11 Broy./Diag. 0.40E+00 37.0 0.00004303 -5655.1888322244 6.63E-05
12 Broy./Diag. 0.40E+00 36.9 0.00005723 -5655.1883509218 4.81E-04
13 Broy./Diag. 0.40E+00 36.9 0.00004229 -5655.1881272223 2.24E-04
14 Broy./Diag. 0.40E+00 36.9 0.00001719 -5655.1882735279 -1.46E-04
15 Broy./Diag. 0.40E+00 37.0 0.00000910 -5655.1879379067 3.36E-04
16 Broy./Diag. 0.40E+00 37.0 0.00000583 -5655.1876523196 2.86E-04
17 Broy./Diag. 0.40E+00 37.1 0.00000675 -5655.1876971603 -4.48E-05
18 Broy./Diag. 0.40E+00 37.1 0.00001292 -5655.1875215140 1.76E-04
19 Broy./Diag. 0.40E+00 37.1 0.00001233 -5655.1876039424 -8.24E-05
20 Broy./Diag. 0.40E+00 37.1 0.00000559 -5655.1876076212 -3.68E-06
21 Broy./Diag. 0.40E+00 37.0 0.00000320 -5655.1875376891 6.99E-05
22 Broy./Diag. 0.40E+00 37.1 0.00000421 -5655.1875312730 6.42E-06
23 Broy./Diag. 0.40E+00 37.1 0.00000388 -5655.1875209775 1.03E-05
24 Broy./Diag. 0.40E+00 37.1 0.00000248 -5655.1875384341 -1.75E-05
25 Broy./Diag. 0.40E+00 37.2 0.00000200 -5655.1875297481 8.69E-06
26 Broy./Diag. 0.40E+00 37.2 0.00000105 -5655.1875403228 -1.06E-05
27 Broy./Diag. 0.40E+00 37.2 0.00000060 -5655.1875583266 -1.80E-05
28 Broy./Diag. 0.40E+00 37.2 0.00000051 -5655.1875560270 2.30E-06
29 Broy./Diag. 0.40E+00 37.2 0.00000065 -5655.1875584009 -2.37E-06
30 Broy./Diag. 0.40E+00 37.2 0.00000087 -5655.1875623134 -3.91E-06
31 Broy./Diag. 0.40E+00 37.1 0.00000048 -5655.1875609657 1.35E-06
32 Broy./Diag. 0.40E+00 37.1 0.00000033 -5655.1875607503 2.15E-07
33 Broy./Diag. 0.40E+00 37.1 0.00000052 -5655.1875643421 -3.59E-06
34 Broy./Diag. 0.40E+00 37.0 0.00000039 -5655.1875682177 -3.88E-06
35 Broy./Diag. 0.40E+00 37.0 0.00000027 -5655.1875670291 1.19E-06
36 Broy./Diag. 0.40E+00 36.9 0.00000023 -5655.1875687871 -1.76E-06
37 Broy./Diag. 0.40E+00 36.9 0.00000012 -5655.1875705794 -1.79E-06
38 Broy./Diag. 0.40E+00 36.9 0.00000009 -5655.1875694775 1.10E-06
*** SCF run converged in 38 steps ***
Electronic density on regular grids: -1999.9999999976 0.0000000024
Core density on regular grids: 1999.9999996918 -0.0000003082
Total charge density on r-space grids: -0.0000003058
Total charge density g-space grids: -0.0000003058
Overlap energy of the core charge distribution: 0.00606547008896
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.20653905713880
Hartree energy: 2128.22406158175181
Exchange-correlation energy: -945.92190143008543
Dispersion energy: -4.06325131254982
Electronic entropic energy: -0.00442292884328
Fermi energy: -0.09957391778046
Total energy: -5655.18756947751353
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.514289 5.514289 -0.028578 -0.000000
2 Au 1 5.526930 5.526930 -0.053860 -0.000000
3 Au 1 5.520593 5.520593 -0.041186 -0.000000
4 Au 1 5.519691 5.519691 -0.039382 0.000000
5 Au 1 5.528532 5.528532 -0.057064 -0.000000
6 Au 1 5.520206 5.520206 -0.040411 0.000000
7 Au 1 5.529951 5.529951 -0.059901 0.000000
8 Au 1 5.526592 5.526592 -0.053184 -0.000000
9 Au 1 5.533110 5.533110 -0.066220 0.000000
10 Au 1 5.524785 5.524785 -0.049570 -0.000000
11 Au 1 5.543813 5.543813 -0.087626 0.000000
12 Au 1 5.508357 5.508357 -0.016714 -0.000000
13 Au 1 5.513187 5.513187 -0.026373 0.000000
14 Au 1 5.481466 5.481466 0.037067 0.000000
15 Au 1 5.484712 5.484712 0.030576 -0.000000
16 Au 1 5.499067 5.499067 0.001865 0.000000
17 Au 1 5.501517 5.501517 -0.003034 -0.000000
18 Au 1 5.507483 5.507483 -0.014965 0.000000
19 Au 1 5.472935 5.472935 0.054129 -0.000000
20 Au 1 5.520467 5.520467 -0.040934 -0.000000
21 Au 1 5.525480 5.525480 -0.050960 0.000000
22 Au 1 5.519213 5.519213 -0.038425 0.000000
23 Au 1 5.470501 5.470501 0.058998 -0.000000
24 Au 1 5.527786 5.527786 -0.055572 -0.000000
25 Au 1 5.464411 5.464411 0.071179 0.000000
26 Au 1 5.530206 5.530206 -0.060413 0.000000
27 Au 1 5.441417 5.441417 0.117165 0.000000
28 Au 1 5.537032 5.537032 -0.074064 -0.000000
29 Au 1 5.460635 5.460635 0.078730 0.000000
30 Au 1 5.541103 5.541103 -0.082207 0.000000
31 Au 1 5.430326 5.430326 0.139347 0.000000
32 Au 1 5.505983 5.505983 -0.011965 -0.000000
33 Au 1 5.431232 5.431232 0.137536 0.000000
34 Au 1 5.539834 5.539834 -0.079668 0.000000
35 Au 1 5.540396 5.540396 -0.080791 -0.000000
36 Au 1 5.523620 5.523620 -0.047240 0.000000
37 Au 1 5.527463 5.527463 -0.054927 -0.000000
38 Au 1 5.500547 5.500547 -0.001094 -0.000000
39 Au 1 5.495792 5.495792 0.008416 -0.000000
40 Au 1 5.473869 5.473869 0.052261 0.000000
41 Au 1 5.482782 5.482782 0.034436 -0.000000
42 Au 1 5.494709 5.494709 0.010582 -0.000000
43 Au 1 5.500359 5.500359 -0.000717 -0.000000
44 Au 1 5.527376 5.527376 -0.054753 -0.000000
45 Au 1 5.531438 5.531438 -0.062875 -0.000000
46 Au 1 5.527665 5.527665 -0.055330 -0.000000
47 Au 1 5.444488 5.444488 0.111024 -0.000000
48 Au 1 5.538059 5.538059 -0.076119 -0.000000
49 Au 1 5.471096 5.471096 0.057809 0.000000
50 Au 1 5.533412 5.533412 -0.066824 0.000000
51 Au 1 5.512719 5.512719 -0.025439 -0.000000
52 Au 1 5.556825 5.556825 -0.113650 -0.000000
53 Au 1 5.516877 5.516877 -0.033754 0.000000
54 Au 1 5.552653 5.552653 -0.105306 0.000000
55 Au 1 5.461368 5.461368 0.077264 0.000000
56 Au 1 5.528108 5.528108 -0.056215 -0.000000
57 Au 1 5.441388 5.441388 0.117224 -0.000000
58 Au 1 5.539703 5.539703 -0.079406 0.000000
59 Au 1 5.531107 5.531107 -0.062213 -0.000000
60 Au 1 5.527720 5.527720 -0.055441 -0.000000
61 Au 1 5.517279 5.517279 -0.034558 0.000000
62 Au 1 5.468098 5.468098 0.063805 -0.000000
63 Au 1 5.499719 5.499719 0.000562 0.000000
64 Au 1 5.503521 5.503521 -0.007042 -0.000000
65 Au 1 5.492479 5.492479 0.015042 0.000000
66 Au 1 5.484384 5.484384 0.031233 0.000000
67 Au 1 5.480672 5.480672 0.038656 0.000000
68 Au 1 5.518578 5.518578 -0.037156 -0.000000
69 Au 1 5.543888 5.543888 -0.087776 0.000000
70 Au 1 5.525302 5.525302 -0.050604 0.000000
71 Au 1 5.434241 5.434241 0.131518 0.000000
72 Au 1 5.534499 5.534499 -0.068998 -0.000000
73 Au 1 5.432656 5.432656 0.134688 -0.000000
74 Au 1 5.516461 5.516461 -0.032922 -0.000000
75 Au 1 5.477853 5.477853 0.044295 0.000000
76 Au 1 5.530576 5.530576 -0.061152 -0.000000
77 Au 1 5.444669 5.444669 0.110661 -0.000000
78 Au 1 5.534098 5.534098 -0.068197 -0.000000
79 Au 1 5.465869 5.465869 0.068262 -0.000000
80 Au 1 5.520824 5.520824 -0.041648 0.000000
81 Au 1 5.464527 5.464527 0.070946 0.000000
82 Au 1 5.531708 5.531708 -0.063417 0.000000
83 Au 1 5.520843 5.520843 -0.041686 0.000000
84 Au 1 5.521622 5.521622 -0.043243 0.000000
85 Au 1 5.524809 5.524809 -0.049619 0.000000
86 Au 1 5.522006 5.522006 -0.044011 0.000000
87 Au 1 5.533337 5.533337 -0.066674 0.000000
88 Au 1 5.515090 5.515090 -0.030180 0.000000
89 Au 1 5.512439 5.512439 -0.024878 -0.000000
90 Au 1 5.540192 5.540192 -0.080383 -0.000000
91 Au 1 5.527894 5.527894 -0.055788 0.000000
92 Au 1 5.537222 5.537222 -0.074444 0.000000
93 Au 1 5.530843 5.530843 -0.061686 -0.000000
94 Au 1 5.533649 5.533649 -0.067297 -0.000000
95 Au 1 5.524001 5.524001 -0.048001 0.000000
96 Au 1 5.529615 5.529615 -0.059229 -0.000000
97 Au 1 5.494471 5.494471 0.011058 -0.000000
98 Au 1 5.467310 5.467310 0.065380 0.000000
99 Au 1 5.467405 5.467405 0.065189 0.000000
100 Au 1 5.496185 5.496185 0.007631 -0.000000
101 Au 1 5.494284 5.494284 0.011432 0.000000
102 Au 1 5.467469 5.467469 0.065062 0.000000
103 Au 1 5.473241 5.473241 0.053517 -0.000000
104 Au 1 5.439341 5.439341 0.121319 0.000000
105 Au 1 5.472622 5.472622 0.054757 -0.000000
106 Au 1 5.435089 5.435089 0.129821 0.000000
107 Au 1 5.503655 5.503655 -0.007310 0.000000
108 Au 1 5.460735 5.460735 0.078529 0.000000
109 Au 1 5.466122 5.466122 0.067756 -0.000000
110 Au 1 5.476544 5.476544 0.046911 0.000000
111 Au 1 5.443031 5.443031 0.113937 -0.000000
112 Au 1 5.450816 5.450816 0.098368 -0.000000
113 Au 1 5.446010 5.446010 0.107979 -0.000000
114 Au 1 5.444151 5.444151 0.111698 0.000000
115 Au 1 5.470181 5.470181 0.059639 -0.000000
116 Au 1 5.470335 5.470335 0.059331 0.000000
117 Au 1 5.471997 5.471997 0.056006 0.000000
118 Au 1 5.511307 5.511307 -0.022614 0.000000
119 Au 1 5.439182 5.439182 0.121637 -0.000000
120 Au 1 5.476853 5.476853 0.046294 0.000000
121 Au 1 5.443971 5.443971 0.112058 0.000000
122 Au 1 5.475607 5.475607 0.048786 -0.000000
123 Au 1 5.472901 5.472901 0.054197 -0.000000
124 Au 1 5.498111 5.498111 0.003777 0.000000
125 Au 1 5.488705 5.488705 0.022591 -0.000000
126 Au 1 5.453887 5.453887 0.092226 0.000000
127 Au 1 5.452057 5.452057 0.095887 -0.000000
128 Au 1 5.481649 5.481649 0.036702 -0.000000
129 Au 1 5.504902 5.504902 -0.009805 0.000000
130 Au 1 5.491901 5.491901 0.016199 -0.000000
131 Au 1 5.486754 5.486754 0.026492 0.000000
132 Au 1 5.494110 5.494110 0.011781 -0.000000
133 Au 1 5.502524 5.502524 -0.005047 -0.000000
134 Au 1 5.529098 5.529098 -0.058196 -0.000000
135 Au 1 5.520031 5.520031 -0.040062 -0.000000
136 Au 1 5.512083 5.512083 -0.024166 0.000000
137 Au 1 5.530401 5.530401 -0.060801 -0.000000
138 Au 1 5.501056 5.501056 -0.002111 0.000000
139 Au 1 5.551581 5.551581 -0.103162 -0.000000
140 Au 1 5.486536 5.486536 0.026927 0.000000
141 Au 1 5.492591 5.492591 0.014817 -0.000000
142 Au 1 5.528480 5.528480 -0.056960 0.000000
143 Au 1 5.504131 5.504131 -0.008261 -0.000000
144 Au 1 5.517157 5.517157 -0.034314 -0.000000
145 Au 1 5.524565 5.524565 -0.049129 0.000000
146 Au 1 5.501017 5.501017 -0.002034 0.000000
147 Au 1 5.534013 5.534013 -0.068026 -0.000000
148 Au 1 5.490837 5.490837 0.018326 -0.000000
149 Au 1 5.489365 5.489365 0.021270 -0.000000
150 Au 1 5.540465 5.540465 -0.080930 0.000000
151 Au 1 5.503935 5.503935 -0.007870 0.000000
152 Au 1 5.519813 5.519813 -0.039626 0.000000
153 Au 1 5.516850 5.516850 -0.033701 0.000000
154 Au 1 5.513180 5.513180 -0.026361 -0.000000
155 Au 1 5.530231 5.530231 -0.060462 0.000000
156 Au 1 5.502050 5.502050 -0.004101 -0.000000
157 Au 1 5.500702 5.500702 -0.001403 0.000000
158 Au 1 5.494204 5.494204 0.011591 -0.000000
159 Au 1 5.503026 5.503026 -0.006052 -0.000000
160 Au 1 5.514057 5.514057 -0.028115 0.000000
161 C 2 1.994827 1.994827 0.010347 0.000000
162 C 2 1.993746 1.993746 0.012509 0.000000
163 C 2 2.000269 2.000269 -0.000539 0.000000
164 C 2 1.999279 1.999279 0.001442 -0.000000
165 C 2 1.997700 1.997700 0.004600 0.000000
166 C 2 2.000371 2.000371 -0.000742 -0.000000
167 C 2 1.993677 1.993677 0.012645 -0.000000
168 C 2 1.996025 1.996025 0.007949 -0.000000
169 C 2 1.997103 1.997103 0.005794 -0.000000
170 C 2 2.000466 2.000466 -0.000931 0.000000
171 C 2 1.994767 1.994767 0.010466 0.000000
172 C 2 1.998550 1.998550 0.002900 -0.000000
173 C 2 2.001065 2.001065 -0.002131 0.000000
174 C 2 2.002673 2.002673 -0.005346 -0.000000
175 C 2 2.002713 2.002713 -0.005427 0.000000
176 C 2 1.999180 1.999180 0.001640 0.000000
177 C 2 1.995590 1.995590 0.008821 0.000000
178 C 2 1.991560 1.991560 0.016880 0.000000
179 C 2 2.000519 2.000519 -0.001039 -0.000000
180 C 2 1.992393 1.992393 0.015215 -0.000000
181 C 2 1.981799 1.981799 0.036402 -0.000000
182 C 2 2.000451 2.000451 -0.000903 -0.000000
183 C 2 1.999042 1.999042 0.001916 0.000000
184 C 2 1.992818 1.992818 0.014365 -0.000000
185 C 2 1.998631 1.998631 0.002738 0.000000
186 C 2 2.000903 2.000903 -0.001806 -0.000000
187 C 2 2.003157 2.003157 -0.006315 0.000000
188 C 2 2.003486 2.003486 -0.006972 -0.000000
189 C 2 1.998282 1.998282 0.003435 -0.000000
190 C 2 1.999407 1.999407 0.001186 -0.000000
191 C 2 2.036394 2.036394 -0.072788 -0.000000
192 C 2 1.982325 1.982325 0.035351 0.000000
193 C 2 1.995308 1.995308 0.009384 0.000000
194 C 2 1.996763 1.996763 0.006474 -0.000000
195 C 2 1.999641 1.999641 0.000718 -0.000000
196 C 2 2.003501 2.003501 -0.007002 0.000000
197 C 2 2.002319 2.002319 -0.004638 -0.000000
198 C 2 2.002827 2.002827 -0.005654 0.000000
199 C 2 1.988397 1.988397 0.023205 -0.000000
200 C 2 1.996109 1.996109 0.007782 -0.000000
201 C 2 1.995134 1.995134 0.009732 -0.000000
202 C 2 1.997873 1.997873 0.004255 0.000000
203 C 2 1.998013 1.998013 0.003975 -0.000000
204 C 2 1.984107 1.984107 0.031787 0.000000
205 C 2 1.999068 1.999068 0.001864 0.000000
206 C 2 1.997629 1.997629 0.004742 -0.000000
207 C 2 2.000051 2.000051 -0.000101 -0.000000
208 C 2 2.004886 2.004886 -0.009773 -0.000000
209 C 2 1.999007 1.999007 0.001986 -0.000000
210 C 2 2.001645 2.001645 -0.003291 0.000000
211 C 2 1.995173 1.995173 0.009653 -0.000000
212 C 2 1.993016 1.993016 0.013968 -0.000000
213 C 2 2.002774 2.002774 -0.005547 -0.000000
214 C 2 1.998260 1.998260 0.003480 -0.000000
215 C 2 1.993528 1.993528 0.012943 -0.000000
216 C 2 1.997780 1.997780 0.004440 -0.000000
217 C 2 2.000401 2.000401 -0.000802 0.000000
218 C 2 1.999614 1.999614 0.000771 -0.000000
219 C 2 1.992394 1.992394 0.015212 -0.000000
220 C 2 1.998899 1.998899 0.002202 -0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.514 5.514 0.000 -0.029
2 Au 1 11.000 5.509 5.509 0.000 -0.019
3 Au 1 11.000 5.511 5.511 0.000 -0.022
4 Au 1 11.000 5.515 5.515 0.000 -0.030
5 Au 1 11.000 5.508 5.508 -0.000 -0.017
6 Au 1 11.000 5.502 5.502 -0.000 -0.004
7 Au 1 11.000 5.516 5.516 -0.000 -0.033
8 Au 1 11.000 5.504 5.504 0.000 -0.007
9 Au 1 11.000 5.515 5.515 0.000 -0.031
10 Au 1 11.000 5.500 5.500 -0.000 0.001
11 Au 1 11.000 5.509 5.509 0.000 -0.018
12 Au 1 11.000 5.508 5.508 0.000 -0.016
13 Au 1 11.000 5.514 5.514 0.000 -0.027
14 Au 1 11.000 5.496 5.496 -0.000 0.008
15 Au 1 11.000 5.496 5.496 0.000 0.008
16 Au 1 11.000 5.503 5.503 0.000 -0.006
17 Au 1 11.000 5.498 5.498 0.000 0.003
18 Au 1 11.000 5.499 5.499 -0.000 0.001
19 Au 1 11.000 5.491 5.491 0.000 0.018
20 Au 1 11.000 5.510 5.510 0.000 -0.020
21 Au 1 11.000 5.515 5.515 -0.000 -0.030
22 Au 1 11.000 5.501 5.501 0.000 -0.001
23 Au 1 11.000 5.479 5.479 0.000 0.041
24 Au 1 11.000 5.517 5.517 -0.000 -0.034
25 Au 1 11.000 5.484 5.484 0.000 0.032
26 Au 1 11.000 5.516 5.516 -0.000 -0.031
27 Au 1 11.000 5.483 5.483 0.000 0.033
28 Au 1 11.000 5.601 5.601 0.000 -0.203
29 Au 1 11.000 5.490 5.490 0.000 0.020
30 Au 1 11.000 5.522 5.522 0.000 -0.044
31 Au 1 11.000 5.483 5.483 0.000 0.035
32 Au 1 11.000 5.555 5.555 -0.000 -0.109
33 Au 1 11.000 5.483 5.483 0.000 0.034
34 Au 1 11.000 5.509 5.509 -0.000 -0.018
35 Au 1 11.000 5.508 5.508 -0.000 -0.016
36 Au 1 11.000 5.500 5.500 0.000 0.001
37 Au 1 11.000 5.510 5.510 -0.000 -0.019
38 Au 1 11.000 5.499 5.499 0.000 0.001
39 Au 1 11.000 5.503 5.503 0.000 -0.007
40 Au 1 11.000 5.506 5.506 0.000 -0.013
41 Au 1 11.000 5.506 5.506 -0.000 -0.012
42 Au 1 11.000 5.503 5.503 -0.000 -0.006
43 Au 1 11.000 5.498 5.498 -0.000 0.003
44 Au 1 11.000 5.510 5.510 -0.000 -0.020
45 Au 1 11.000 5.513 5.513 0.000 -0.026
46 Au 1 11.000 5.505 5.505 -0.000 -0.009
47 Au 1 11.000 5.484 5.484 0.000 0.032
48 Au 1 11.000 5.534 5.534 -0.000 -0.069
49 Au 1 11.000 5.491 5.491 0.000 0.018
50 Au 1 11.000 5.606 5.606 -0.000 -0.211
51 Au 1 11.000 5.495 5.495 0.000 0.009
52 Au 1 11.000 5.675 5.675 -0.000 -0.349
53 Au 1 11.000 5.495 5.495 -0.000 0.010
54 Au 1 11.000 5.619 5.619 -0.000 -0.239
55 Au 1 11.000 5.489 5.489 0.000 0.022
56 Au 1 11.000 5.590 5.590 -0.000 -0.181
57 Au 1 11.000 5.483 5.483 -0.000 0.034
58 Au 1 11.000 5.524 5.524 0.000 -0.047
59 Au 1 11.000 5.514 5.514 -0.000 -0.029
60 Au 1 11.000 5.504 5.504 0.000 -0.008
61 Au 1 11.000 5.511 5.511 0.000 -0.021
62 Au 1 11.000 5.492 5.492 0.000 0.017
63 Au 1 11.000 5.500 5.500 0.000 0.000
64 Au 1 11.000 5.499 5.499 0.000 0.002
65 Au 1 11.000 5.503 5.503 0.000 -0.006
66 Au 1 11.000 5.497 5.497 0.000 0.007
67 Au 1 11.000 5.497 5.497 -0.000 0.006
68 Au 1 11.000 5.513 5.513 0.000 -0.026
69 Au 1 11.000 5.508 5.508 -0.000 -0.016
70 Au 1 11.000 5.500 5.500 -0.000 0.001
71 Au 1 11.000 5.483 5.483 -0.000 0.034
72 Au 1 11.000 5.511 5.511 0.000 -0.021
73 Au 1 11.000 5.483 5.483 -0.000 0.033
74 Au 1 11.000 5.572 5.572 -0.000 -0.144
75 Au 1 11.000 5.491 5.491 0.000 0.018
76 Au 1 11.000 5.538 5.538 0.000 -0.076
77 Au 1 11.000 5.485 5.485 -0.000 0.030
78 Au 1 11.000 5.599 5.599 -0.000 -0.199
79 Au 1 11.000 5.484 5.484 0.000 0.033
80 Au 1 11.000 5.519 5.519 -0.000 -0.038
81 Au 1 11.000 5.480 5.480 0.000 0.040
82 Au 1 11.000 5.518 5.518 -0.000 -0.036
83 Au 1 11.000 5.515 5.515 0.000 -0.030
84 Au 1 11.000 5.501 5.501 -0.000 -0.003
85 Au 1 11.000 5.513 5.513 0.000 -0.026
86 Au 1 11.000 5.508 5.508 0.000 -0.016
87 Au 1 11.000 5.508 5.508 0.000 -0.016
88 Au 1 11.000 5.510 5.510 0.000 -0.021
89 Au 1 11.000 5.510 5.510 0.000 -0.019
90 Au 1 11.000 5.510 5.510 0.000 -0.019
91 Au 1 11.000 5.500 5.500 0.000 -0.000
92 Au 1 11.000 5.517 5.517 0.000 -0.033
93 Au 1 11.000 5.505 5.505 0.000 -0.009
94 Au 1 11.000 5.518 5.518 0.000 -0.036
95 Au 1 11.000 5.501 5.501 -0.000 -0.002
96 Au 1 11.000 5.511 5.511 0.000 -0.022
97 Au 1 11.000 5.510 5.510 0.000 -0.020
98 Au 1 11.000 5.508 5.508 -0.000 -0.015
99 Au 1 11.000 5.507 5.507 -0.000 -0.014
100 Au 1 11.000 5.519 5.519 0.000 -0.038
101 Au 1 11.000 5.510 5.510 0.000 -0.019
102 Au 1 11.000 5.488 5.488 0.000 0.024
103 Au 1 11.000 5.487 5.487 -0.000 0.026
104 Au 1 11.000 5.492 5.492 0.000 0.016
105 Au 1 11.000 5.489 5.489 0.000 0.023
106 Au 1 11.000 5.489 5.489 0.000 0.022
107 Au 1 11.000 5.485 5.485 0.000 0.030
108 Au 1 11.000 5.507 5.507 0.000 -0.014
109 Au 1 11.000 5.508 5.508 0.000 -0.015
110 Au 1 11.000 5.489 5.489 0.000 0.023
111 Au 1 11.000 5.491 5.491 -0.000 0.019
112 Au 1 11.000 5.494 5.494 -0.000 0.011
113 Au 1 11.000 5.496 5.496 0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.020
115 Au 1 11.000 5.489 5.489 0.000 0.022
116 Au 1 11.000 5.506 5.506 -0.000 -0.013
117 Au 1 11.000 5.507 5.507 0.000 -0.013
118 Au 1 11.000 5.484 5.484 0.000 0.032
119 Au 1 11.000 5.490 5.490 -0.000 0.021
120 Au 1 11.000 5.488 5.488 0.000 0.023
121 Au 1 11.000 5.492 5.492 0.000 0.016
122 Au 1 11.000 5.487 5.487 -0.000 0.027
123 Au 1 11.000 5.488 5.488 -0.000 0.024
124 Au 1 11.000 5.509 5.509 0.000 -0.018
125 Au 1 11.000 5.522 5.522 0.000 -0.044
126 Au 1 11.000 5.507 5.507 0.000 -0.015
127 Au 1 11.000 5.509 5.509 0.000 -0.019
128 Au 1 11.000 5.511 5.511 0.000 -0.021
129 Au 1 11.000 5.500 5.500 0.000 0.000
130 Au 1 11.000 5.500 5.500 0.000 0.000
131 Au 1 11.000 5.501 5.501 0.000 -0.001
132 Au 1 11.000 5.505 5.505 0.000 -0.011
133 Au 1 11.000 5.500 5.500 0.000 0.000
134 Au 1 11.000 5.488 5.488 -0.000 0.025
135 Au 1 11.000 5.486 5.486 -0.000 0.029
136 Au 1 11.000 5.496 5.496 0.000 0.008
137 Au 1 11.000 5.487 5.487 0.000 0.027
138 Au 1 11.000 5.490 5.490 0.000 0.019
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.501 5.501 0.000 -0.003
141 Au 1 11.000 5.502 5.502 -0.000 -0.003
142 Au 1 11.000 5.487 5.487 0.000 0.025
143 Au 1 11.000 5.496 5.496 -0.000 0.007
144 Au 1 11.000 5.506 5.506 0.000 -0.011
145 Au 1 11.000 5.505 5.505 0.000 -0.010
146 Au 1 11.000 5.495 5.495 -0.000 0.010
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.501 5.501 -0.000 -0.002
149 Au 1 11.000 5.500 5.500 0.000 0.000
150 Au 1 11.000 5.483 5.483 -0.000 0.034
151 Au 1 11.000 5.493 5.493 0.000 0.014
152 Au 1 11.000 5.488 5.488 0.000 0.024
153 Au 1 11.000 5.498 5.498 0.000 0.004
154 Au 1 11.000 5.487 5.487 0.000 0.025
155 Au 1 11.000 5.488 5.488 -0.000 0.025
156 Au 1 11.000 5.499 5.499 -0.000 0.002
157 Au 1 11.000 5.505 5.505 0.000 -0.009
158 Au 1 11.000 5.500 5.500 0.000 -0.000
159 Au 1 11.000 5.502 5.502 0.000 -0.005
160 Au 1 11.000 5.501 5.501 -0.000 -0.002
161 C 2 4.000 1.995 1.995 0.000 0.010
162 C 2 4.000 1.994 1.994 -0.000 0.012
163 C 2 4.000 2.000 2.000 -0.000 0.000
164 C 2 4.000 2.000 2.000 -0.000 0.001
165 C 2 4.000 1.999 1.999 0.000 0.002
166 C 2 4.000 2.000 2.000 -0.000 0.001
167 C 2 4.000 1.973 1.973 -0.000 0.055
168 C 2 4.000 1.980 1.980 -0.000 0.039
169 C 2 4.000 1.999 1.999 -0.000 0.002
170 C 2 4.000 2.000 2.000 0.000 -0.001
171 C 2 4.000 1.989 1.989 0.000 0.022
172 C 2 4.000 1.999 1.999 -0.000 0.002
173 C 2 4.000 2.000 2.000 -0.000 -0.001
174 C 2 4.000 2.000 2.000 -0.000 0.001
175 C 2 4.000 2.000 2.000 -0.000 -0.000
176 C 2 4.000 2.000 2.000 -0.000 -0.000
177 C 2 4.000 1.998 1.998 -0.000 0.004
178 C 2 4.000 1.986 1.986 -0.000 0.028
179 C 2 4.000 1.925 1.925 -0.000 0.149
180 C 2 4.000 1.930 1.930 -0.000 0.140
181 C 2 4.000 1.908 1.908 -0.000 0.184
182 C 2 4.000 1.953 1.953 -0.000 0.093
183 C 2 4.000 1.923 1.923 -0.000 0.154
184 C 2 4.000 1.977 1.977 -0.000 0.047
185 C 2 4.000 1.999 1.999 -0.000 0.002
186 C 2 4.000 2.000 2.000 -0.000 -0.000
187 C 2 4.000 1.994 1.994 0.000 0.012
188 C 2 4.000 1.995 1.995 -0.000 0.009
189 C 2 4.000 1.999 1.999 -0.000 0.001
190 C 2 4.000 1.998 1.998 -0.000 0.003
191 C 2 4.000 1.866 1.866 0.000 0.268
192 C 2 4.000 1.918 1.918 -0.000 0.164
193 C 2 4.000 1.989 1.989 -0.000 0.022
194 C 2 4.000 1.998 1.998 -0.000 0.003
195 C 2 4.000 2.000 2.000 -0.000 0.001
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.001 2.001 -0.000 -0.002
198 C 2 4.000 1.997 1.997 -0.000 0.005
199 C 2 4.000 1.980 1.980 -0.000 0.041
200 C 2 4.000 1.998 1.998 -0.000 0.005
201 C 2 4.000 1.948 1.948 -0.000 0.104
202 C 2 4.000 1.988 1.988 0.000 0.024
203 C 2 4.000 1.972 1.972 -0.000 0.055
204 C 2 4.000 1.942 1.942 0.000 0.117
205 C 2 4.000 1.999 1.999 -0.000 0.001
206 C 2 4.000 1.999 1.999 -0.000 0.002
207 C 2 4.000 1.998 1.998 0.000 0.004
208 C 2 4.000 1.999 1.999 -0.000 0.002
209 C 2 4.000 1.999 1.999 -0.000 0.002
210 C 2 4.000 2.000 2.000 -0.000 -0.001
211 C 2 4.000 1.969 1.969 -0.000 0.063
212 C 2 4.000 1.995 1.995 0.000 0.009
213 C 2 4.000 2.002 2.002 -0.000 -0.004
214 C 2 4.000 2.000 2.000 -0.000 -0.000
215 C 2 4.000 1.996 1.996 0.000 0.008
216 C 2 4.000 1.998 1.998 -0.000 0.003
217 C 2 4.000 2.000 2.000 0.000 -0.001
218 C 2 4.000 1.999 1.999 -0.000 0.001
219 C 2 4.000 1.993 1.993 0.000 0.014
220 C 2 4.000 1.999 1.999 -0.000 0.001
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.187570787024924
-------- Informations at step = 11 ------------
Optimization Method = BFGS
Total Energy = -5655.1875707870
Real energy change = -0.0092812929
Predicted change in energy = -0.0085280364
Scaling factor = 0.5899106337
Step size = 0.1463947640
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1431.146
Convergence check :
Max. step size = 0.1463947640
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0331662191
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0057476826
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0014061595
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 12
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.1 0.02369693 -5655.1498268185 -5.66E+03
2 Broy./Diag. 0.40E+00 34.4 0.00956861 -5655.2082088137 -5.84E-02
3 Broy./Diag. 0.40E+00 34.9 0.00609059 -5654.9695381859 2.39E-01
4 Broy./Diag. 0.40E+00 35.0 0.00533969 -5655.2090987647 -2.40E-01
5 Broy./Diag. 0.40E+00 35.2 0.00328799 -5655.1936246629 1.55E-02
6 Broy./Diag. 0.40E+00 35.5 0.00098972 -5655.1682560375 2.54E-02
7 Broy./Diag. 0.40E+00 35.7 0.00030688 -5655.2105336351 -4.23E-02
8 Broy./Diag. 0.40E+00 36.1 0.00026788 -5655.1946758434 1.59E-02
9 Broy./Diag. 0.40E+00 36.5 0.00016232 -5655.1923779776 2.30E-03
10 Broy./Diag. 0.40E+00 36.9 0.00012101 -5655.1916639941 7.14E-04
11 Broy./Diag. 0.40E+00 36.9 0.00014216 -5655.1919621559 -2.98E-04
12 Broy./Diag. 0.40E+00 36.9 0.00008367 -5655.1928515555 -8.89E-04
13 Broy./Diag. 0.40E+00 36.9 0.00003076 -5655.1933877759 -5.36E-04
14 Broy./Diag. 0.40E+00 36.8 0.00001538 -5655.1937869548 -3.99E-04
15 Broy./Diag. 0.40E+00 36.8 0.00001175 -5655.1935614205 2.26E-04
16 Broy./Diag. 0.40E+00 36.8 0.00001135 -5655.1934038085 1.58E-04
17 Broy./Diag. 0.40E+00 36.8 0.00001079 -5655.1937542270 -3.50E-04
18 Broy./Diag. 0.40E+00 36.8 0.00001118 -5655.1936099672 1.44E-04
19 Broy./Diag. 0.40E+00 36.8 0.00000925 -5655.1937760449 -1.66E-04
20 Broy./Diag. 0.40E+00 36.9 0.00000527 -5655.1938819353 -1.06E-04
21 Broy./Diag. 0.40E+00 37.0 0.00000680 -5655.1938014467 8.05E-05
22 Broy./Diag. 0.40E+00 37.1 0.00000520 -5655.1937564430 4.50E-05
23 Broy./Diag. 0.40E+00 37.3 0.00000362 -5655.1937383171 1.81E-05
24 Broy./Diag. 0.40E+00 37.0 0.00000315 -5655.1937092726 2.90E-05
25 Broy./Diag. 0.40E+00 37.0 0.00000230 -5655.1936603467 4.89E-05
26 Broy./Diag. 0.40E+00 36.9 0.00000126 -5655.1936645667 -4.22E-06
27 Broy./Diag. 0.40E+00 36.9 0.00000086 -5655.1936599933 4.57E-06
28 Broy./Diag. 0.40E+00 37.0 0.00000097 -5655.1936451818 1.48E-05
29 Broy./Diag. 0.40E+00 36.9 0.00000102 -5655.1936419631 3.22E-06
30 Broy./Diag. 0.40E+00 37.0 0.00000081 -5655.1936363383 5.62E-06
31 Broy./Diag. 0.40E+00 36.9 0.00000074 -5655.1936315943 4.74E-06
32 Broy./Diag. 0.40E+00 37.0 0.00000093 -5655.1936239562 7.64E-06
33 Broy./Diag. 0.40E+00 36.9 0.00000061 -5655.1936230429 9.13E-07
34 Broy./Diag. 0.40E+00 36.9 0.00000040 -5655.1936240025 -9.60E-07
35 Broy./Diag. 0.40E+00 36.9 0.00000044 -5655.1936193251 4.68E-06
36 Broy./Diag. 0.40E+00 37.0 0.00000030 -5655.1936205909 -1.27E-06
37 Broy./Diag. 0.40E+00 37.0 0.00000015 -5655.1936214190 -8.28E-07
38 Broy./Diag. 0.40E+00 37.0 0.00000013 -5655.1936210162 4.03E-07
39 Broy./Diag. 0.40E+00 37.0 0.00000017 -5655.1936222033 -1.19E-06
40 Broy./Diag. 0.40E+00 37.0 0.00000013 -5655.1936223828 -1.80E-07
41 Broy./Diag. 0.40E+00 37.1 0.00000011 -5655.1936234916 -1.11E-06
42 Broy./Diag. 0.40E+00 37.1 0.00000014 -5655.1936235154 -2.38E-08
43 Broy./Diag. 0.40E+00 37.1 0.00000010 -5655.1936241457 -6.30E-07
44 Broy./Diag. 0.40E+00 37.1 0.00000006 -5655.1936250322 -8.86E-07
*** SCF run converged in 44 steps ***
Electronic density on regular grids: -1999.9999999976 0.0000000024
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003059
Total charge density g-space grids: -0.0000003059
Overlap energy of the core charge distribution: 0.00606565593861
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.39345645992398
Hartree energy: 2128.14660108631733
Exchange-correlation energy: -946.02167492083186
Dispersion energy: -4.07868744465689
Electronic entropic energy: -0.00472595268717
Fermi energy: -0.09961676003244
Total energy: -5655.19362503217326
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.514315 5.514315 -0.028630 0.000000
2 Au 1 5.529032 5.529032 -0.058065 -0.000000
3 Au 1 5.521546 5.521546 -0.043093 -0.000000
4 Au 1 5.519462 5.519462 -0.038925 0.000000
5 Au 1 5.527687 5.527687 -0.055374 0.000000
6 Au 1 5.519738 5.519738 -0.039476 -0.000000
7 Au 1 5.530631 5.530631 -0.061261 -0.000000
8 Au 1 5.526763 5.526763 -0.053525 -0.000000
9 Au 1 5.534943 5.534943 -0.069885 0.000000
10 Au 1 5.524818 5.524818 -0.049636 0.000000
11 Au 1 5.543659 5.543659 -0.087319 0.000000
12 Au 1 5.508407 5.508407 -0.016814 -0.000000
13 Au 1 5.513230 5.513230 -0.026461 0.000000
14 Au 1 5.482470 5.482470 0.035060 0.000000
15 Au 1 5.485942 5.485942 0.028115 -0.000000
16 Au 1 5.501247 5.501247 -0.002493 -0.000000
17 Au 1 5.502059 5.502059 -0.004118 0.000000
18 Au 1 5.511426 5.511426 -0.022852 0.000000
19 Au 1 5.471871 5.471871 0.056257 -0.000000
20 Au 1 5.521148 5.521148 -0.042297 0.000000
21 Au 1 5.525898 5.525898 -0.051796 -0.000000
22 Au 1 5.518655 5.518655 -0.037311 0.000000
23 Au 1 5.470132 5.470132 0.059735 -0.000000
24 Au 1 5.528178 5.528178 -0.056357 -0.000000
25 Au 1 5.461873 5.461873 0.076254 0.000000
26 Au 1 5.530941 5.530941 -0.061882 -0.000000
27 Au 1 5.439447 5.439447 0.121107 0.000000
28 Au 1 5.538920 5.538920 -0.077840 -0.000000
29 Au 1 5.457240 5.457240 0.085520 -0.000000
30 Au 1 5.541768 5.541768 -0.083536 -0.000000
31 Au 1 5.428638 5.428638 0.142724 -0.000000
32 Au 1 5.504845 5.504845 -0.009691 -0.000000
33 Au 1 5.428518 5.428518 0.142964 0.000000
34 Au 1 5.540267 5.540267 -0.080534 0.000000
35 Au 1 5.540464 5.540464 -0.080928 0.000000
36 Au 1 5.523700 5.523700 -0.047401 -0.000000
37 Au 1 5.529151 5.529151 -0.058302 0.000000
38 Au 1 5.501941 5.501941 -0.003882 -0.000000
39 Au 1 5.497067 5.497067 0.005866 -0.000000
40 Au 1 5.477477 5.477477 0.045047 0.000000
41 Au 1 5.485122 5.485122 0.029756 -0.000000
42 Au 1 5.496285 5.496285 0.007429 0.000000
43 Au 1 5.500701 5.500701 -0.001402 0.000000
44 Au 1 5.529527 5.529527 -0.059055 -0.000000
45 Au 1 5.532554 5.532554 -0.065108 -0.000000
46 Au 1 5.527851 5.527851 -0.055701 0.000000
47 Au 1 5.442727 5.442727 0.114546 -0.000000
48 Au 1 5.538846 5.538846 -0.077691 -0.000000
49 Au 1 5.468487 5.468487 0.063025 0.000000
50 Au 1 5.533859 5.533859 -0.067718 -0.000000
51 Au 1 5.511722 5.511722 -0.023444 0.000000
52 Au 1 5.555408 5.555408 -0.110815 0.000000
53 Au 1 5.516252 5.516252 -0.032504 -0.000000
54 Au 1 5.552137 5.552137 -0.104273 0.000000
55 Au 1 5.459099 5.459099 0.081802 0.000000
56 Au 1 5.529959 5.529959 -0.059917 0.000000
57 Au 1 5.440352 5.440352 0.119296 0.000000
58 Au 1 5.540271 5.540271 -0.080541 0.000000
59 Au 1 5.532278 5.532278 -0.064557 -0.000000
60 Au 1 5.528265 5.528265 -0.056530 -0.000000
61 Au 1 5.518168 5.518168 -0.036336 -0.000000
62 Au 1 5.469583 5.469583 0.060834 -0.000000
63 Au 1 5.503664 5.503664 -0.007327 -0.000000
64 Au 1 5.505808 5.505808 -0.011615 0.000000
65 Au 1 5.494204 5.494204 0.011591 -0.000000
66 Au 1 5.487653 5.487653 0.024695 -0.000000
67 Au 1 5.481885 5.481885 0.036230 0.000000
68 Au 1 5.518840 5.518840 -0.037680 0.000000
69 Au 1 5.544131 5.544131 -0.088261 -0.000000
70 Au 1 5.525387 5.525387 -0.050773 0.000000
71 Au 1 5.433056 5.433056 0.133888 0.000000
72 Au 1 5.535353 5.535353 -0.070706 0.000000
73 Au 1 5.429343 5.429343 0.141313 0.000000
74 Au 1 5.516719 5.516719 -0.033439 0.000000
75 Au 1 5.475326 5.475326 0.049349 0.000000
76 Au 1 5.532152 5.532152 -0.064304 -0.000000
77 Au 1 5.440436 5.440436 0.119128 0.000000
78 Au 1 5.535942 5.535942 -0.071884 -0.000000
79 Au 1 5.464435 5.464435 0.071130 0.000000
80 Au 1 5.520835 5.520835 -0.041669 -0.000000
81 Au 1 5.462673 5.462673 0.074655 -0.000000
82 Au 1 5.532268 5.532268 -0.064537 0.000000
83 Au 1 5.520887 5.520887 -0.041774 0.000000
84 Au 1 5.521939 5.521939 -0.043877 -0.000000
85 Au 1 5.524820 5.524820 -0.049641 0.000000
86 Au 1 5.522116 5.522116 -0.044232 -0.000000
87 Au 1 5.535623 5.535623 -0.071246 -0.000000
88 Au 1 5.514353 5.514353 -0.028707 -0.000000
89 Au 1 5.512564 5.512564 -0.025129 0.000000
90 Au 1 5.539581 5.539581 -0.079162 0.000000
91 Au 1 5.527696 5.527696 -0.055392 0.000000
92 Au 1 5.538136 5.538136 -0.076272 -0.000000
93 Au 1 5.531557 5.531557 -0.063113 0.000000
94 Au 1 5.533528 5.533528 -0.067056 0.000000
95 Au 1 5.524016 5.524016 -0.048033 0.000000
96 Au 1 5.528559 5.528559 -0.057117 0.000000
97 Au 1 5.494001 5.494001 0.011997 -0.000000
98 Au 1 5.465703 5.465703 0.068595 0.000000
99 Au 1 5.466396 5.466396 0.067209 -0.000000
100 Au 1 5.496538 5.496538 0.006923 -0.000000
101 Au 1 5.493905 5.493905 0.012190 -0.000000
102 Au 1 5.467894 5.467894 0.064212 -0.000000
103 Au 1 5.473056 5.473056 0.053888 -0.000000
104 Au 1 5.438489 5.438489 0.123022 0.000000
105 Au 1 5.471645 5.471645 0.056710 0.000000
106 Au 1 5.434588 5.434588 0.130823 -0.000000
107 Au 1 5.503716 5.503716 -0.007431 0.000000
108 Au 1 5.459744 5.459744 0.080512 -0.000000
109 Au 1 5.464766 5.464766 0.070467 -0.000000
110 Au 1 5.475785 5.475785 0.048429 -0.000000
111 Au 1 5.441679 5.441679 0.116643 0.000000
112 Au 1 5.448947 5.448947 0.102106 -0.000000
113 Au 1 5.444463 5.444463 0.111074 -0.000000
114 Au 1 5.442916 5.442916 0.114168 -0.000000
115 Au 1 5.469609 5.469609 0.060782 0.000000
116 Au 1 5.468731 5.468731 0.062538 0.000000
117 Au 1 5.470696 5.470696 0.058609 -0.000000
118 Au 1 5.510821 5.510821 -0.021642 -0.000000
119 Au 1 5.437716 5.437716 0.124568 0.000000
120 Au 1 5.475880 5.475880 0.048241 0.000000
121 Au 1 5.442319 5.442319 0.115362 -0.000000
122 Au 1 5.476392 5.476392 0.047216 0.000000
123 Au 1 5.472678 5.472678 0.054644 0.000000
124 Au 1 5.497651 5.497651 0.004699 -0.000000
125 Au 1 5.489475 5.489475 0.021049 -0.000000
126 Au 1 5.453438 5.453438 0.093124 0.000000
127 Au 1 5.450607 5.450607 0.098786 -0.000000
128 Au 1 5.481397 5.481397 0.037207 0.000000
129 Au 1 5.504786 5.504786 -0.009572 0.000000
130 Au 1 5.491456 5.491456 0.017087 0.000000
131 Au 1 5.486556 5.486556 0.026888 -0.000000
132 Au 1 5.493937 5.493937 0.012127 0.000000
133 Au 1 5.502317 5.502317 -0.004634 -0.000000
134 Au 1 5.529272 5.529272 -0.058544 -0.000000
135 Au 1 5.520381 5.520381 -0.040762 0.000000
136 Au 1 5.511919 5.511919 -0.023838 -0.000000
137 Au 1 5.530968 5.530968 -0.061935 0.000000
138 Au 1 5.500864 5.500864 -0.001727 -0.000000
139 Au 1 5.552155 5.552155 -0.104310 0.000000
140 Au 1 5.486189 5.486189 0.027622 0.000000
141 Au 1 5.492431 5.492431 0.015138 -0.000000
142 Au 1 5.528973 5.528973 -0.057947 0.000000
143 Au 1 5.504188 5.504188 -0.008376 -0.000000
144 Au 1 5.517206 5.517206 -0.034412 0.000000
145 Au 1 5.524595 5.524595 -0.049191 0.000000
146 Au 1 5.500986 5.500986 -0.001973 -0.000000
147 Au 1 5.534461 5.534461 -0.068922 0.000000
148 Au 1 5.490554 5.490554 0.018892 0.000000
149 Au 1 5.489173 5.489173 0.021654 0.000000
150 Au 1 5.540475 5.540475 -0.080949 -0.000000
151 Au 1 5.503667 5.503667 -0.007335 0.000000
152 Au 1 5.519880 5.519880 -0.039760 0.000000
153 Au 1 5.516724 5.516724 -0.033448 0.000000
154 Au 1 5.512869 5.512869 -0.025737 0.000000
155 Au 1 5.530636 5.530636 -0.061273 -0.000000
156 Au 1 5.501905 5.501905 -0.003810 0.000000
157 Au 1 5.500594 5.500594 -0.001188 0.000000
158 Au 1 5.494080 5.494080 0.011839 0.000000
159 Au 1 5.502995 5.502995 -0.005989 -0.000000
160 Au 1 5.514220 5.514220 -0.028439 0.000000
161 C 2 1.994724 1.994724 0.010552 -0.000000
162 C 2 1.996251 1.996251 0.007498 -0.000000
163 C 2 1.995545 1.995545 0.008911 0.000000
164 C 2 2.001357 2.001357 -0.002715 0.000000
165 C 2 1.997441 1.997441 0.005118 0.000000
166 C 2 1.999512 1.999512 0.000976 0.000000
167 C 2 1.992924 1.992924 0.014152 0.000000
168 C 2 1.994279 1.994279 0.011443 -0.000000
169 C 2 2.002287 2.002287 -0.004574 0.000000
170 C 2 1.999643 1.999643 0.000714 -0.000000
171 C 2 1.995916 1.995916 0.008168 0.000000
172 C 2 1.995562 1.995562 0.008877 -0.000000
173 C 2 1.999167 1.999167 0.001666 -0.000000
174 C 2 2.003198 2.003198 -0.006395 -0.000000
175 C 2 2.002127 2.002127 -0.004253 0.000000
176 C 2 1.999985 1.999985 0.000030 -0.000000
177 C 2 1.995843 1.995843 0.008314 -0.000000
178 C 2 1.993776 1.993776 0.012447 -0.000000
179 C 2 2.000389 2.000389 -0.000779 0.000000
180 C 2 1.993235 1.993235 0.013530 -0.000000
181 C 2 1.983836 1.983836 0.032327 0.000000
182 C 2 1.995695 1.995695 0.008610 -0.000000
183 C 2 1.999896 1.999896 0.000207 -0.000000
184 C 2 1.993118 1.993118 0.013764 -0.000000
185 C 2 1.999951 1.999951 0.000097 0.000000
186 C 2 2.000069 2.000069 -0.000137 0.000000
187 C 2 2.004013 2.004013 -0.008025 0.000000
188 C 2 2.004175 2.004175 -0.008350 -0.000000
189 C 2 1.998655 1.998655 0.002691 -0.000000
190 C 2 1.999246 1.999246 0.001508 0.000000
191 C 2 2.039061 2.039061 -0.078121 -0.000000
192 C 2 1.978967 1.978967 0.042066 -0.000000
193 C 2 1.995882 1.995882 0.008236 0.000000
194 C 2 1.996400 1.996400 0.007200 0.000000
195 C 2 2.001608 2.001608 -0.003217 -0.000000
196 C 2 2.003456 2.003456 -0.006912 0.000000
197 C 2 2.002973 2.002973 -0.005946 -0.000000
198 C 2 2.001542 2.001542 -0.003084 -0.000000
199 C 2 1.992361 1.992361 0.015278 0.000000
200 C 2 1.993641 1.993641 0.012718 0.000000
201 C 2 1.999308 1.999308 0.001384 0.000000
202 C 2 1.993724 1.993724 0.012552 -0.000000
203 C 2 1.998343 1.998343 0.003314 0.000000
204 C 2 1.982913 1.982913 0.034174 0.000000
205 C 2 2.001420 2.001420 -0.002840 0.000000
206 C 2 1.996237 1.996237 0.007526 -0.000000
207 C 2 2.002841 2.002841 -0.005682 0.000000
208 C 2 2.001644 2.001644 -0.003287 -0.000000
209 C 2 1.999170 1.999170 0.001660 0.000000
210 C 2 1.999089 1.999089 0.001823 -0.000000
211 C 2 1.993713 1.993713 0.012575 -0.000000
212 C 2 1.991333 1.991333 0.017333 0.000000
213 C 2 2.001756 2.001756 -0.003512 0.000000
214 C 2 2.002210 2.002210 -0.004421 -0.000000
215 C 2 1.997227 1.997227 0.005546 0.000000
216 C 2 1.999141 1.999141 0.001718 0.000000
217 C 2 1.998240 1.998240 0.003520 0.000000
218 C 2 1.996407 1.996407 0.007186 -0.000000
219 C 2 1.994560 1.994560 0.010880 0.000000
220 C 2 1.999514 1.999514 0.000972 -0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 -0.000 -0.030
2 Au 1 11.000 5.509 5.509 0.000 -0.018
3 Au 1 11.000 5.511 5.511 -0.000 -0.023
4 Au 1 11.000 5.515 5.515 -0.000 -0.031
5 Au 1 11.000 5.508 5.508 -0.000 -0.016
6 Au 1 11.000 5.502 5.502 -0.000 -0.005
7 Au 1 11.000 5.516 5.516 0.000 -0.031
8 Au 1 11.000 5.504 5.504 0.000 -0.008
9 Au 1 11.000 5.515 5.515 -0.000 -0.030
10 Au 1 11.000 5.500 5.500 -0.000 0.001
11 Au 1 11.000 5.509 5.509 -0.000 -0.017
12 Au 1 11.000 5.508 5.508 -0.000 -0.016
13 Au 1 11.000 5.514 5.514 0.000 -0.028
14 Au 1 11.000 5.496 5.496 0.000 0.008
15 Au 1 11.000 5.496 5.496 0.000 0.007
16 Au 1 11.000 5.503 5.503 0.000 -0.006
17 Au 1 11.000 5.498 5.498 0.000 0.004
18 Au 1 11.000 5.499 5.499 -0.000 0.001
19 Au 1 11.000 5.491 5.491 0.000 0.017
20 Au 1 11.000 5.510 5.510 -0.000 -0.020
21 Au 1 11.000 5.514 5.514 -0.000 -0.028
22 Au 1 11.000 5.501 5.501 0.000 -0.002
23 Au 1 11.000 5.480 5.480 -0.000 0.041
24 Au 1 11.000 5.518 5.518 -0.000 -0.036
25 Au 1 11.000 5.484 5.484 0.000 0.032
26 Au 1 11.000 5.516 5.516 -0.000 -0.033
27 Au 1 11.000 5.484 5.484 -0.000 0.033
28 Au 1 11.000 5.604 5.604 0.000 -0.209
29 Au 1 11.000 5.490 5.490 0.000 0.020
30 Au 1 11.000 5.523 5.523 0.000 -0.045
31 Au 1 11.000 5.483 5.483 -0.000 0.035
32 Au 1 11.000 5.559 5.559 -0.000 -0.119
33 Au 1 11.000 5.483 5.483 -0.000 0.034
34 Au 1 11.000 5.509 5.509 -0.000 -0.019
35 Au 1 11.000 5.508 5.508 -0.000 -0.016
36 Au 1 11.000 5.500 5.500 -0.000 0.001
37 Au 1 11.000 5.509 5.509 0.000 -0.019
38 Au 1 11.000 5.499 5.499 -0.000 0.001
39 Au 1 11.000 5.503 5.503 0.000 -0.006
40 Au 1 11.000 5.505 5.505 0.000 -0.011
41 Au 1 11.000 5.505 5.505 0.000 -0.010
42 Au 1 11.000 5.502 5.502 -0.000 -0.005
43 Au 1 11.000 5.498 5.498 -0.000 0.003
44 Au 1 11.000 5.510 5.510 -0.000 -0.020
45 Au 1 11.000 5.513 5.513 0.000 -0.025
46 Au 1 11.000 5.505 5.505 -0.000 -0.010
47 Au 1 11.000 5.484 5.484 0.000 0.031
48 Au 1 11.000 5.535 5.535 0.000 -0.071
49 Au 1 11.000 5.491 5.491 0.000 0.017
50 Au 1 11.000 5.608 5.608 0.000 -0.217
51 Au 1 11.000 5.496 5.496 0.000 0.009
52 Au 1 11.000 5.676 5.676 -0.000 -0.351
53 Au 1 11.000 5.495 5.495 0.000 0.010
54 Au 1 11.000 5.619 5.619 0.000 -0.238
55 Au 1 11.000 5.489 5.489 -0.000 0.021
56 Au 1 11.000 5.592 5.592 0.000 -0.184
57 Au 1 11.000 5.483 5.483 0.000 0.033
58 Au 1 11.000 5.524 5.524 -0.000 -0.048
59 Au 1 11.000 5.514 5.514 -0.000 -0.028
60 Au 1 11.000 5.505 5.505 -0.000 -0.009
61 Au 1 11.000 5.511 5.511 -0.000 -0.021
62 Au 1 11.000 5.492 5.492 -0.000 0.016
63 Au 1 11.000 5.499 5.499 -0.000 0.001
64 Au 1 11.000 5.499 5.499 0.000 0.002
65 Au 1 11.000 5.502 5.502 -0.000 -0.004
66 Au 1 11.000 5.497 5.497 0.000 0.007
67 Au 1 11.000 5.497 5.497 -0.000 0.006
68 Au 1 11.000 5.513 5.513 -0.000 -0.027
69 Au 1 11.000 5.508 5.508 -0.000 -0.016
70 Au 1 11.000 5.499 5.499 -0.000 0.001
71 Au 1 11.000 5.483 5.483 -0.000 0.034
72 Au 1 11.000 5.511 5.511 0.000 -0.021
73 Au 1 11.000 5.484 5.484 0.000 0.033
74 Au 1 11.000 5.576 5.576 0.000 -0.152
75 Au 1 11.000 5.491 5.491 0.000 0.017
76 Au 1 11.000 5.538 5.538 0.000 -0.076
77 Au 1 11.000 5.485 5.485 0.000 0.029
78 Au 1 11.000 5.602 5.602 0.000 -0.203
79 Au 1 11.000 5.484 5.484 -0.000 0.032
80 Au 1 11.000 5.520 5.520 -0.000 -0.040
81 Au 1 11.000 5.480 5.480 -0.000 0.039
82 Au 1 11.000 5.519 5.519 0.000 -0.038
83 Au 1 11.000 5.514 5.514 0.000 -0.029
84 Au 1 11.000 5.501 5.501 -0.000 -0.003
85 Au 1 11.000 5.513 5.513 -0.000 -0.027
86 Au 1 11.000 5.508 5.508 -0.000 -0.016
87 Au 1 11.000 5.508 5.508 0.000 -0.015
88 Au 1 11.000 5.511 5.511 -0.000 -0.022
89 Au 1 11.000 5.510 5.510 0.000 -0.020
90 Au 1 11.000 5.510 5.510 0.000 -0.021
91 Au 1 11.000 5.500 5.500 -0.000 0.000
92 Au 1 11.000 5.516 5.516 -0.000 -0.033
93 Au 1 11.000 5.505 5.505 -0.000 -0.009
94 Au 1 11.000 5.518 5.518 -0.000 -0.035
95 Au 1 11.000 5.502 5.502 0.000 -0.004
96 Au 1 11.000 5.510 5.510 -0.000 -0.020
97 Au 1 11.000 5.510 5.510 0.000 -0.019
98 Au 1 11.000 5.507 5.507 -0.000 -0.015
99 Au 1 11.000 5.507 5.507 0.000 -0.014
100 Au 1 11.000 5.519 5.519 0.000 -0.038
101 Au 1 11.000 5.510 5.510 0.000 -0.020
102 Au 1 11.000 5.488 5.488 -0.000 0.024
103 Au 1 11.000 5.487 5.487 -0.000 0.026
104 Au 1 11.000 5.492 5.492 -0.000 0.016
105 Au 1 11.000 5.489 5.489 0.000 0.023
106 Au 1 11.000 5.489 5.489 0.000 0.022
107 Au 1 11.000 5.485 5.485 -0.000 0.030
108 Au 1 11.000 5.507 5.507 -0.000 -0.014
109 Au 1 11.000 5.508 5.508 -0.000 -0.015
110 Au 1 11.000 5.489 5.489 -0.000 0.023
111 Au 1 11.000 5.491 5.491 -0.000 0.019
112 Au 1 11.000 5.494 5.494 0.000 0.011
113 Au 1 11.000 5.496 5.496 0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.019
115 Au 1 11.000 5.489 5.489 0.000 0.022
116 Au 1 11.000 5.506 5.506 -0.000 -0.013
117 Au 1 11.000 5.506 5.506 -0.000 -0.013
118 Au 1 11.000 5.484 5.484 -0.000 0.032
119 Au 1 11.000 5.489 5.489 -0.000 0.021
120 Au 1 11.000 5.488 5.488 -0.000 0.023
121 Au 1 11.000 5.492 5.492 -0.000 0.016
122 Au 1 11.000 5.487 5.487 0.000 0.027
123 Au 1 11.000 5.488 5.488 0.000 0.024
124 Au 1 11.000 5.509 5.509 0.000 -0.018
125 Au 1 11.000 5.522 5.522 -0.000 -0.044
126 Au 1 11.000 5.507 5.507 0.000 -0.015
127 Au 1 11.000 5.510 5.510 -0.000 -0.019
128 Au 1 11.000 5.511 5.511 0.000 -0.021
129 Au 1 11.000 5.500 5.500 0.000 0.000
130 Au 1 11.000 5.500 5.500 0.000 0.000
131 Au 1 11.000 5.501 5.501 0.000 -0.001
132 Au 1 11.000 5.506 5.506 -0.000 -0.011
133 Au 1 11.000 5.500 5.500 0.000 0.001
134 Au 1 11.000 5.488 5.488 -0.000 0.025
135 Au 1 11.000 5.486 5.486 0.000 0.029
136 Au 1 11.000 5.496 5.496 -0.000 0.008
137 Au 1 11.000 5.487 5.487 0.000 0.027
138 Au 1 11.000 5.490 5.490 0.000 0.020
139 Au 1 11.000 5.484 5.484 -0.000 0.033
140 Au 1 11.000 5.501 5.501 0.000 -0.003
141 Au 1 11.000 5.502 5.502 -0.000 -0.003
142 Au 1 11.000 5.487 5.487 -0.000 0.025
143 Au 1 11.000 5.496 5.496 -0.000 0.007
144 Au 1 11.000 5.506 5.506 0.000 -0.011
145 Au 1 11.000 5.505 5.505 0.000 -0.009
146 Au 1 11.000 5.495 5.495 0.000 0.010
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.501 5.501 0.000 -0.002
149 Au 1 11.000 5.500 5.500 0.000 -0.000
150 Au 1 11.000 5.483 5.483 -0.000 0.035
151 Au 1 11.000 5.493 5.493 -0.000 0.015
152 Au 1 11.000 5.488 5.488 -0.000 0.024
153 Au 1 11.000 5.498 5.498 -0.000 0.004
154 Au 1 11.000 5.487 5.487 -0.000 0.026
155 Au 1 11.000 5.488 5.488 -0.000 0.025
156 Au 1 11.000 5.499 5.499 -0.000 0.002
157 Au 1 11.000 5.505 5.505 0.000 -0.010
158 Au 1 11.000 5.500 5.500 0.000 -0.000
159 Au 1 11.000 5.502 5.502 -0.000 -0.005
160 Au 1 11.000 5.501 5.501 -0.000 -0.002
161 C 2 4.000 1.995 1.995 0.000 0.010
162 C 2 4.000 1.995 1.995 -0.000 0.010
163 C 2 4.000 1.999 1.999 0.000 0.003
164 C 2 4.000 2.000 2.000 -0.000 -0.001
165 C 2 4.000 1.999 1.999 0.000 0.002
166 C 2 4.000 2.000 2.000 0.000 0.001
167 C 2 4.000 1.972 1.972 0.000 0.056
168 C 2 4.000 1.979 1.979 -0.000 0.043
169 C 2 4.000 2.000 2.000 0.000 -0.001
170 C 2 4.000 2.000 2.000 -0.000 0.001
171 C 2 4.000 1.989 1.989 -0.000 0.021
172 C 2 4.000 1.998 1.998 0.000 0.004
173 C 2 4.000 2.000 2.000 0.000 0.000
174 C 2 4.000 2.000 2.000 -0.000 -0.001
175 C 2 4.000 2.000 2.000 -0.000 -0.000
176 C 2 4.000 2.000 2.000 0.000 -0.001
177 C 2 4.000 1.997 1.997 0.000 0.005
178 C 2 4.000 1.986 1.986 0.000 0.029
179 C 2 4.000 1.923 1.923 0.000 0.155
180 C 2 4.000 1.927 1.927 -0.000 0.145
181 C 2 4.000 1.905 1.905 0.000 0.191
182 C 2 4.000 1.953 1.953 0.000 0.094
183 C 2 4.000 1.921 1.921 -0.000 0.157
184 C 2 4.000 1.975 1.975 -0.000 0.050
185 C 2 4.000 2.000 2.000 -0.000 0.000
186 C 2 4.000 2.000 2.000 0.000 0.000
187 C 2 4.000 1.994 1.994 -0.000 0.012
188 C 2 4.000 1.996 1.996 -0.000 0.009
189 C 2 4.000 1.999 1.999 -0.000 0.002
190 C 2 4.000 1.999 1.999 0.000 0.002
191 C 2 4.000 1.862 1.862 -0.000 0.276
192 C 2 4.000 1.918 1.918 0.000 0.164
193 C 2 4.000 1.990 1.990 0.000 0.021
194 C 2 4.000 1.998 1.998 0.000 0.004
195 C 2 4.000 2.000 2.000 -0.000 -0.000
196 C 2 4.000 1.996 1.996 0.000 0.007
197 C 2 4.000 2.001 2.001 -0.000 -0.003
198 C 2 4.000 1.997 1.997 -0.000 0.006
199 C 2 4.000 1.979 1.979 0.000 0.041
200 C 2 4.000 1.997 1.997 0.000 0.006
201 C 2 4.000 1.946 1.946 -0.000 0.107
202 C 2 4.000 1.987 1.987 -0.000 0.026
203 C 2 4.000 1.971 1.971 0.000 0.058
204 C 2 4.000 1.941 1.941 0.000 0.117
205 C 2 4.000 2.000 2.000 -0.000 0.001
206 C 2 4.000 1.999 1.999 -0.000 0.002
207 C 2 4.000 1.999 1.999 -0.000 0.002
208 C 2 4.000 1.998 1.998 0.000 0.004
209 C 2 4.000 1.999 1.999 -0.000 0.001
210 C 2 4.000 2.000 2.000 0.000 -0.000
211 C 2 4.000 1.967 1.967 -0.000 0.066
212 C 2 4.000 1.996 1.996 0.000 0.009
213 C 2 4.000 2.001 2.001 0.000 -0.003
214 C 2 4.000 2.001 2.001 -0.000 -0.001
215 C 2 4.000 1.997 1.997 0.000 0.006
216 C 2 4.000 1.999 1.999 0.000 0.002
217 C 2 4.000 2.000 2.000 0.000 0.000
218 C 2 4.000 1.999 1.999 -0.000 0.002
219 C 2 4.000 1.994 1.994 0.000 0.013
220 C 2 4.000 1.999 1.999 0.000 0.002
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.193626866550403
-------- Informations at step = 12 ------------
Optimization Method = BFGS
Total Energy = -5655.1936268666
Real energy change = -0.0060560795
Predicted change in energy = -0.0050961111
Scaling factor = 0.5899106337
Step size = 0.1239665710
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1650.231
Convergence check :
Max. step size = 0.1239665710
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0234108721
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0081226434
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0013259372
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 13
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.1 0.02049586 -5655.1600376227 -5.66E+03
2 Broy./Diag. 0.40E+00 34.7 0.00517051 -5655.3631295343 -2.03E-01
3 Broy./Diag. 0.40E+00 35.1 0.00571980 -5655.2642181913 9.89E-02
4 Broy./Diag. 0.40E+00 35.1 0.00557523 -5655.1911383188 7.31E-02
5 Broy./Diag. 0.40E+00 35.4 0.00262824 -5655.1863387549 4.80E-03
6 Broy./Diag. 0.40E+00 35.6 0.00135259 -5655.1959487337 -9.61E-03
7 Broy./Diag. 0.40E+00 35.9 0.00064277 -5655.1956604944 2.88E-04
8 Broy./Diag. 0.40E+00 36.2 0.00018655 -5655.1928395607 2.82E-03
9 Broy./Diag. 0.40E+00 36.6 0.00011545 -5655.1983192100 -5.48E-03
10 Broy./Diag. 0.40E+00 37.0 0.00009862 -5655.1970887407 1.23E-03
11 Broy./Diag. 0.40E+00 37.0 0.00005540 -5655.1963467916 7.42E-04
12 Broy./Diag. 0.40E+00 37.1 0.00003082 -5655.1967029878 -3.56E-04
13 Broy./Diag. 0.40E+00 37.0 0.00002410 -5655.1972665026 -5.64E-04
14 Broy./Diag. 0.40E+00 37.0 0.00001206 -5655.1977110923 -4.45E-04
15 Broy./Diag. 0.40E+00 37.0 0.00000975 -5655.1983271111 -6.16E-04
16 Broy./Diag. 0.40E+00 36.9 0.00001083 -5655.1986136068 -2.86E-04
17 Broy./Diag. 0.40E+00 37.0 0.00001150 -5655.1986321282 -1.85E-05
18 Broy./Diag. 0.40E+00 36.9 0.00000909 -5655.1986341100 -1.98E-06
19 Broy./Diag. 0.40E+00 37.0 0.00000672 -5655.1987963504 -1.62E-04
20 Broy./Diag. 0.40E+00 37.1 0.00000771 -5655.1987407525 5.56E-05
21 Broy./Diag. 0.40E+00 37.1 0.00000529 -5655.1988230910 -8.23E-05
22 Broy./Diag. 0.40E+00 37.2 0.00000386 -5655.1988906465 -6.76E-05
23 Broy./Diag. 0.40E+00 37.1 0.00000298 -5655.1988790497 1.16E-05
24 Broy./Diag. 0.40E+00 37.1 0.00000173 -5655.1988694019 9.65E-06
25 Broy./Diag. 0.40E+00 37.1 0.00000098 -5655.1988840324 -1.46E-05
26 Broy./Diag. 0.40E+00 37.1 0.00000122 -5655.1988842038 -1.71E-07
27 Broy./Diag. 0.40E+00 37.1 0.00000115 -5655.1988836860 5.18E-07
28 Broy./Diag. 0.40E+00 37.0 0.00000108 -5655.1988926796 -8.99E-06
29 Broy./Diag. 0.40E+00 37.1 0.00000108 -5655.1989015030 -8.82E-06
30 Broy./Diag. 0.40E+00 37.0 0.00000093 -5655.1988890232 1.25E-05
31 Broy./Diag. 0.40E+00 37.0 0.00000077 -5655.1988891063 -8.31E-08
32 Broy./Diag. 0.40E+00 36.9 0.00000052 -5655.1988879411 1.17E-06
33 Broy./Diag. 0.40E+00 36.9 0.00000036 -5655.1988843269 3.61E-06
34 Broy./Diag. 0.40E+00 37.0 0.00000039 -5655.1988805117 3.82E-06
35 Broy./Diag. 0.40E+00 36.9 0.00000028 -5655.1988814860 -9.74E-07
36 Broy./Diag. 0.40E+00 37.0 0.00000019 -5655.1988817887 -3.03E-07
37 Broy./Diag. 0.40E+00 37.0 0.00000015 -5655.1988788389 2.95E-06
38 Broy./Diag. 0.40E+00 37.1 0.00000014 -5655.1988787798 5.92E-08
39 Broy./Diag. 0.40E+00 37.1 0.00000017 -5655.1988781115 6.68E-07
40 Broy./Diag. 0.40E+00 37.1 0.00000015 -5655.1988755528 2.56E-06
41 Broy./Diag. 0.40E+00 37.2 0.00000012 -5655.1988753217 2.31E-07
42 Broy./Diag. 0.40E+00 37.1 0.00000008 -5655.1988750558 2.66E-07
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1999.9999999976 0.0000000024
Core density on regular grids: 1999.9999996916 -0.0000003084
Total charge density on r-space grids: -0.0000003060
Total charge density g-space grids: -0.0000003060
Overlap energy of the core charge distribution: 0.00606571968379
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.51706054871374
Hartree energy: 2128.09017500654318
Exchange-correlation energy: -946.08445412886840
Dispersion energy: -4.08812727902985
Electronic entropic energy: -0.00493500777447
Fermi energy: -0.09961699874777
Total energy: -5655.19887505577026
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.514888 5.514888 -0.029775 0.000000
2 Au 1 5.530788 5.530788 -0.061577 0.000000
3 Au 1 5.522278 5.522278 -0.044557 -0.000000
4 Au 1 5.519547 5.519547 -0.039094 0.000000
5 Au 1 5.526600 5.526600 -0.053200 -0.000000
6 Au 1 5.519356 5.519356 -0.038712 0.000000
7 Au 1 5.531752 5.531752 -0.063503 -0.000000
8 Au 1 5.526753 5.526753 -0.053505 -0.000000
9 Au 1 5.537291 5.537291 -0.074582 0.000000
10 Au 1 5.524602 5.524602 -0.049204 0.000000
11 Au 1 5.543602 5.543602 -0.087203 -0.000000
12 Au 1 5.508832 5.508832 -0.017665 -0.000000
13 Au 1 5.513833 5.513833 -0.027666 -0.000000
14 Au 1 5.483310 5.483310 0.033379 -0.000000
15 Au 1 5.487220 5.487220 0.025559 0.000000
16 Au 1 5.502342 5.502342 -0.004683 0.000000
17 Au 1 5.502500 5.502500 -0.005001 -0.000000
18 Au 1 5.515702 5.515702 -0.031403 0.000000
19 Au 1 5.471039 5.471039 0.057922 0.000000
20 Au 1 5.521547 5.521547 -0.043095 -0.000000
21 Au 1 5.526306 5.526306 -0.052613 -0.000000
22 Au 1 5.518550 5.518550 -0.037099 0.000000
23 Au 1 5.470851 5.470851 0.058298 0.000000
24 Au 1 5.528389 5.528389 -0.056778 0.000000
25 Au 1 5.459882 5.459882 0.080237 -0.000000
26 Au 1 5.531761 5.531761 -0.063522 -0.000000
27 Au 1 5.437034 5.437034 0.125933 0.000000
28 Au 1 5.540713 5.540713 -0.081427 0.000000
29 Au 1 5.454581 5.454581 0.090838 -0.000000
30 Au 1 5.542598 5.542598 -0.085196 0.000000
31 Au 1 5.427045 5.427045 0.145910 0.000000
32 Au 1 5.504113 5.504113 -0.008226 -0.000000
33 Au 1 5.427186 5.427186 0.145628 0.000000
34 Au 1 5.540791 5.540791 -0.081582 -0.000000
35 Au 1 5.540943 5.540943 -0.081887 0.000000
36 Au 1 5.523513 5.523513 -0.047027 0.000000
37 Au 1 5.530510 5.530510 -0.061020 0.000000
38 Au 1 5.503672 5.503672 -0.007344 -0.000000
39 Au 1 5.498377 5.498377 0.003246 0.000000
40 Au 1 5.480627 5.480627 0.038745 -0.000000
41 Au 1 5.488031 5.488031 0.023938 -0.000000
42 Au 1 5.497864 5.497864 0.004271 0.000000
43 Au 1 5.500713 5.500713 -0.001426 0.000000
44 Au 1 5.531754 5.531754 -0.063507 0.000000
45 Au 1 5.534145 5.534145 -0.068291 0.000000
46 Au 1 5.527937 5.527937 -0.055874 -0.000000
47 Au 1 5.441537 5.441537 0.116926 -0.000000
48 Au 1 5.539278 5.539278 -0.078556 0.000000
49 Au 1 5.465457 5.465457 0.069085 0.000000
50 Au 1 5.534565 5.534565 -0.069131 -0.000000
51 Au 1 5.511192 5.511192 -0.022385 0.000000
52 Au 1 5.553150 5.553150 -0.106300 0.000000
53 Au 1 5.515264 5.515264 -0.030528 -0.000000
54 Au 1 5.549903 5.549903 -0.099806 -0.000000
55 Au 1 5.456869 5.456869 0.086261 0.000000
56 Au 1 5.532253 5.532253 -0.064506 0.000000
57 Au 1 5.439835 5.439835 0.120331 -0.000000
58 Au 1 5.541175 5.541175 -0.082351 -0.000000
59 Au 1 5.533560 5.533560 -0.067120 0.000000
60 Au 1 5.528476 5.528476 -0.056951 -0.000000
61 Au 1 5.519258 5.519258 -0.038515 0.000000
62 Au 1 5.471427 5.471427 0.057146 -0.000000
63 Au 1 5.508777 5.508777 -0.017553 -0.000000
64 Au 1 5.508761 5.508761 -0.017523 0.000000
65 Au 1 5.495510 5.495510 0.008980 -0.000000
66 Au 1 5.491675 5.491675 0.016649 -0.000000
67 Au 1 5.483267 5.483267 0.033465 0.000000
68 Au 1 5.519133 5.519133 -0.038265 0.000000
69 Au 1 5.544836 5.544836 -0.089671 -0.000000
70 Au 1 5.525419 5.525419 -0.050839 0.000000
71 Au 1 5.430524 5.430524 0.138952 0.000000
72 Au 1 5.536402 5.536402 -0.072805 0.000000
73 Au 1 5.426617 5.426617 0.146767 -0.000000
74 Au 1 5.517434 5.517434 -0.034867 -0.000000
75 Au 1 5.473058 5.473058 0.053884 -0.000000
76 Au 1 5.533828 5.533828 -0.067655 0.000000
77 Au 1 5.436453 5.436453 0.127094 0.000000
78 Au 1 5.536858 5.536858 -0.073716 -0.000000
79 Au 1 5.462789 5.462789 0.074422 0.000000
80 Au 1 5.521556 5.521556 -0.043111 -0.000000
81 Au 1 5.461111 5.461111 0.077778 -0.000000
82 Au 1 5.532524 5.532524 -0.065048 0.000000
83 Au 1 5.521385 5.521385 -0.042769 -0.000000
84 Au 1 5.521887 5.521887 -0.043774 0.000000
85 Au 1 5.524907 5.524907 -0.049814 -0.000000
86 Au 1 5.522144 5.522144 -0.044288 -0.000000
87 Au 1 5.536883 5.536883 -0.073765 0.000000
88 Au 1 5.514262 5.514262 -0.028525 -0.000000
89 Au 1 5.513164 5.513164 -0.026328 0.000000
90 Au 1 5.539978 5.539978 -0.079956 -0.000000
91 Au 1 5.527641 5.527641 -0.055281 0.000000
92 Au 1 5.539167 5.539167 -0.078335 -0.000000
93 Au 1 5.531220 5.531220 -0.062441 -0.000000
94 Au 1 5.534697 5.534697 -0.069394 0.000000
95 Au 1 5.523994 5.523994 -0.047989 0.000000
96 Au 1 5.527567 5.527567 -0.055134 -0.000000
97 Au 1 5.493277 5.493277 0.013446 -0.000000
98 Au 1 5.464031 5.464031 0.071937 0.000000
99 Au 1 5.465382 5.465382 0.069236 -0.000000
100 Au 1 5.496655 5.496655 0.006691 0.000000
101 Au 1 5.493378 5.493378 0.013244 0.000000
102 Au 1 5.468219 5.468219 0.063562 -0.000000
103 Au 1 5.473206 5.473206 0.053588 -0.000000
104 Au 1 5.437902 5.437902 0.124196 0.000000
105 Au 1 5.470444 5.470444 0.059111 0.000000
106 Au 1 5.434707 5.434707 0.130586 -0.000000
107 Au 1 5.503561 5.503561 -0.007122 -0.000000
108 Au 1 5.458606 5.458606 0.082788 0.000000
109 Au 1 5.463112 5.463112 0.073775 -0.000000
110 Au 1 5.474780 5.474780 0.050440 0.000000
111 Au 1 5.440404 5.440404 0.119192 -0.000000
112 Au 1 5.448111 5.448111 0.103778 0.000000
113 Au 1 5.443662 5.443662 0.112675 0.000000
114 Au 1 5.442046 5.442046 0.115908 -0.000000
115 Au 1 5.468841 5.468841 0.062319 0.000000
116 Au 1 5.466813 5.466813 0.066375 0.000000
117 Au 1 5.469419 5.469419 0.061161 0.000000
118 Au 1 5.509637 5.509637 -0.019274 0.000000
119 Au 1 5.436880 5.436880 0.126240 -0.000000
120 Au 1 5.474879 5.474879 0.050241 -0.000000
121 Au 1 5.440547 5.440547 0.118906 0.000000
122 Au 1 5.477280 5.477280 0.045441 -0.000000
123 Au 1 5.472334 5.472334 0.055331 0.000000
124 Au 1 5.497022 5.497022 0.005957 -0.000000
125 Au 1 5.489825 5.489825 0.020349 0.000000
126 Au 1 5.452799 5.452799 0.094401 0.000000
127 Au 1 5.448931 5.448931 0.102138 0.000000
128 Au 1 5.480824 5.480824 0.038352 -0.000000
129 Au 1 5.504611 5.504611 -0.009222 0.000000
130 Au 1 5.491047 5.491047 0.017906 0.000000
131 Au 1 5.486117 5.486117 0.027766 -0.000000
132 Au 1 5.493612 5.493612 0.012777 0.000000
133 Au 1 5.502060 5.502060 -0.004120 0.000000
134 Au 1 5.529074 5.529074 -0.058147 0.000000
135 Au 1 5.520476 5.520476 -0.040952 -0.000000
136 Au 1 5.511484 5.511484 -0.022967 0.000000
137 Au 1 5.531184 5.531184 -0.062369 0.000000
138 Au 1 5.500422 5.500422 -0.000843 0.000000
139 Au 1 5.552640 5.552640 -0.105281 0.000000
140 Au 1 5.485748 5.485748 0.028504 -0.000000
141 Au 1 5.492159 5.492159 0.015681 -0.000000
142 Au 1 5.528975 5.528975 -0.057950 0.000000
143 Au 1 5.504083 5.504083 -0.008166 -0.000000
144 Au 1 5.516601 5.516601 -0.033201 0.000000
145 Au 1 5.524178 5.524178 -0.048357 -0.000000
146 Au 1 5.500588 5.500588 -0.001176 0.000000
147 Au 1 5.534549 5.534549 -0.069098 -0.000000
148 Au 1 5.490157 5.490157 0.019686 0.000000
149 Au 1 5.488750 5.488750 0.022501 -0.000000
150 Au 1 5.540330 5.540330 -0.080661 -0.000000
151 Au 1 5.503077 5.503077 -0.006154 -0.000000
152 Au 1 5.519412 5.519412 -0.038823 0.000000
153 Au 1 5.516495 5.516495 -0.032989 0.000000
154 Au 1 5.512032 5.512032 -0.024064 -0.000000
155 Au 1 5.530650 5.530650 -0.061301 -0.000000
156 Au 1 5.501584 5.501584 -0.003168 0.000000
157 Au 1 5.500117 5.500117 -0.000234 0.000000
158 Au 1 5.493945 5.493945 0.012110 -0.000000
159 Au 1 5.502916 5.502916 -0.005832 0.000000
160 Au 1 5.514399 5.514399 -0.028799 0.000000
161 C 2 1.995618 1.995618 0.008764 0.000000
162 C 2 1.994125 1.994125 0.011750 -0.000000
163 C 2 1.997813 1.997813 0.004374 0.000000
164 C 2 1.999949 1.999949 0.000103 0.000000
165 C 2 1.997878 1.997878 0.004243 0.000000
166 C 2 1.998767 1.998767 0.002467 0.000000
167 C 2 1.992282 1.992282 0.015437 -0.000000
168 C 2 1.995863 1.995863 0.008275 0.000000
169 C 2 2.000678 2.000678 -0.001356 -0.000000
170 C 2 2.000732 2.000732 -0.001463 -0.000000
171 C 2 1.994325 1.994325 0.011350 -0.000000
172 C 2 1.996675 1.996675 0.006650 0.000000
173 C 2 1.999737 1.999737 0.000526 0.000000
174 C 2 2.002480 2.002480 -0.004960 -0.000000
175 C 2 2.001901 2.001901 -0.003803 0.000000
176 C 2 2.000614 2.000614 -0.001229 -0.000000
177 C 2 1.996801 1.996801 0.006397 0.000000
178 C 2 1.992984 1.992984 0.014033 0.000000
179 C 2 2.001578 2.001578 -0.003156 -0.000000
180 C 2 1.993411 1.993411 0.013178 -0.000000
181 C 2 1.984383 1.984383 0.031234 -0.000000
182 C 2 1.995993 1.995993 0.008014 0.000000
183 C 2 1.998382 1.998382 0.003237 0.000000
184 C 2 1.995223 1.995223 0.009553 -0.000000
185 C 2 1.999098 1.999098 0.001803 -0.000000
186 C 2 2.000705 2.000705 -0.001409 -0.000000
187 C 2 2.004836 2.004836 -0.009673 0.000000
188 C 2 2.003520 2.003520 -0.007039 -0.000000
189 C 2 1.999441 1.999441 0.001119 -0.000000
190 C 2 1.997854 1.997854 0.004291 -0.000000
191 C 2 2.039270 2.039270 -0.078540 0.000000
192 C 2 1.979353 1.979353 0.041294 -0.000000
193 C 2 1.993820 1.993820 0.012360 0.000000
194 C 2 1.997161 1.997161 0.005678 0.000000
195 C 2 2.000918 2.000918 -0.001835 0.000000
196 C 2 2.002826 2.002826 -0.005652 -0.000000
197 C 2 2.001305 2.001305 -0.002611 0.000000
198 C 2 2.002649 2.002649 -0.005298 -0.000000
199 C 2 1.991808 1.991808 0.016384 -0.000000
200 C 2 1.995230 1.995230 0.009541 0.000000
201 C 2 1.998646 1.998646 0.002709 0.000000
202 C 2 1.995780 1.995780 0.008440 -0.000000
203 C 2 1.997669 1.997669 0.004662 0.000000
204 C 2 1.983920 1.983920 0.032161 0.000000
205 C 2 1.998742 1.998742 0.002517 -0.000000
206 C 2 1.998988 1.998988 0.002024 -0.000000
207 C 2 2.002256 2.002256 -0.004511 0.000000
208 C 2 2.003133 2.003133 -0.006265 -0.000000
209 C 2 1.999026 1.999026 0.001948 -0.000000
210 C 2 2.000126 2.000126 -0.000252 0.000000
211 C 2 1.993690 1.993690 0.012620 0.000000
212 C 2 1.992632 1.992632 0.014736 -0.000000
213 C 2 2.001142 2.001142 -0.002283 0.000000
214 C 2 2.000639 2.000639 -0.001277 0.000000
215 C 2 1.995566 1.995566 0.008868 0.000000
216 C 2 1.998385 1.998385 0.003231 0.000000
217 C 2 1.999457 1.999457 0.001085 -0.000000
218 C 2 1.997813 1.997813 0.004373 -0.000000
219 C 2 1.993287 1.993287 0.013425 -0.000000
220 C 2 1.999838 1.999838 0.000325 -0.000000
# Total charge and spin 1000.000000 1000.000000 0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 0.000 -0.030
2 Au 1 11.000 5.508 5.508 0.000 -0.017
3 Au 1 11.000 5.511 5.511 0.000 -0.023
4 Au 1 11.000 5.515 5.515 -0.000 -0.031
5 Au 1 11.000 5.508 5.508 -0.000 -0.016
6 Au 1 11.000 5.503 5.503 0.000 -0.006
7 Au 1 11.000 5.515 5.515 -0.000 -0.030
8 Au 1 11.000 5.504 5.504 0.000 -0.008
9 Au 1 11.000 5.514 5.514 0.000 -0.028
10 Au 1 11.000 5.499 5.499 -0.000 0.001
11 Au 1 11.000 5.509 5.509 -0.000 -0.017
12 Au 1 11.000 5.508 5.508 0.000 -0.016
13 Au 1 11.000 5.514 5.514 -0.000 -0.028
14 Au 1 11.000 5.496 5.496 0.000 0.007
15 Au 1 11.000 5.497 5.497 0.000 0.006
16 Au 1 11.000 5.503 5.503 0.000 -0.006
17 Au 1 11.000 5.498 5.498 -0.000 0.003
18 Au 1 11.000 5.500 5.500 -0.000 0.000
19 Au 1 11.000 5.492 5.492 0.000 0.016
20 Au 1 11.000 5.510 5.510 0.000 -0.019
21 Au 1 11.000 5.513 5.513 0.000 -0.026
22 Au 1 11.000 5.501 5.501 -0.000 -0.002
23 Au 1 11.000 5.479 5.479 0.000 0.041
24 Au 1 11.000 5.519 5.519 -0.000 -0.038
25 Au 1 11.000 5.484 5.484 -0.000 0.031
26 Au 1 11.000 5.517 5.517 -0.000 -0.034
27 Au 1 11.000 5.484 5.484 0.000 0.032
28 Au 1 11.000 5.608 5.608 0.000 -0.216
29 Au 1 11.000 5.490 5.490 -0.000 0.019
30 Au 1 11.000 5.523 5.523 -0.000 -0.046
31 Au 1 11.000 5.483 5.483 0.000 0.035
32 Au 1 11.000 5.565 5.565 -0.000 -0.131
33 Au 1 11.000 5.483 5.483 0.000 0.034
34 Au 1 11.000 5.509 5.509 0.000 -0.019
35 Au 1 11.000 5.508 5.508 0.000 -0.015
36 Au 1 11.000 5.500 5.500 0.000 0.001
37 Au 1 11.000 5.509 5.509 -0.000 -0.018
38 Au 1 11.000 5.499 5.499 0.000 0.001
39 Au 1 11.000 5.503 5.503 0.000 -0.006
40 Au 1 11.000 5.504 5.504 0.000 -0.009
41 Au 1 11.000 5.504 5.504 0.000 -0.009
42 Au 1 11.000 5.503 5.503 0.000 -0.005
43 Au 1 11.000 5.499 5.499 0.000 0.003
44 Au 1 11.000 5.509 5.509 0.000 -0.018
45 Au 1 11.000 5.512 5.512 0.000 -0.024
46 Au 1 11.000 5.505 5.505 -0.000 -0.010
47 Au 1 11.000 5.485 5.485 -0.000 0.031
48 Au 1 11.000 5.537 5.537 -0.000 -0.073
49 Au 1 11.000 5.492 5.492 0.000 0.016
50 Au 1 11.000 5.612 5.612 0.000 -0.223
51 Au 1 11.000 5.496 5.496 0.000 0.009
52 Au 1 11.000 5.677 5.677 -0.000 -0.353
53 Au 1 11.000 5.495 5.495 -0.000 0.010
54 Au 1 11.000 5.618 5.618 -0.000 -0.236
55 Au 1 11.000 5.490 5.490 0.000 0.021
56 Au 1 11.000 5.593 5.593 0.000 -0.186
57 Au 1 11.000 5.484 5.484 0.000 0.033
58 Au 1 11.000 5.525 5.525 -0.000 -0.049
59 Au 1 11.000 5.513 5.513 0.000 -0.027
60 Au 1 11.000 5.504 5.504 0.000 -0.009
61 Au 1 11.000 5.510 5.510 -0.000 -0.021
62 Au 1 11.000 5.493 5.493 0.000 0.015
63 Au 1 11.000 5.500 5.500 -0.000 0.000
64 Au 1 11.000 5.499 5.499 0.000 0.002
65 Au 1 11.000 5.502 5.502 0.000 -0.005
66 Au 1 11.000 5.497 5.497 0.000 0.007
67 Au 1 11.000 5.497 5.497 0.000 0.006
68 Au 1 11.000 5.513 5.513 0.000 -0.027
69 Au 1 11.000 5.508 5.508 -0.000 -0.017
70 Au 1 11.000 5.500 5.500 0.000 0.001
71 Au 1 11.000 5.483 5.483 -0.000 0.034
72 Au 1 11.000 5.511 5.511 -0.000 -0.022
73 Au 1 11.000 5.484 5.484 -0.000 0.033
74 Au 1 11.000 5.581 5.581 0.000 -0.163
75 Au 1 11.000 5.491 5.491 0.000 0.017
76 Au 1 11.000 5.539 5.539 0.000 -0.079
77 Au 1 11.000 5.485 5.485 -0.000 0.029
78 Au 1 11.000 5.604 5.604 -0.000 -0.208
79 Au 1 11.000 5.484 5.484 0.000 0.032
80 Au 1 11.000 5.520 5.520 0.000 -0.041
81 Au 1 11.000 5.480 5.480 0.000 0.039
82 Au 1 11.000 5.520 5.520 0.000 -0.039
83 Au 1 11.000 5.514 5.514 0.000 -0.028
84 Au 1 11.000 5.502 5.502 0.000 -0.004
85 Au 1 11.000 5.514 5.514 -0.000 -0.027
86 Au 1 11.000 5.508 5.508 0.000 -0.015
87 Au 1 11.000 5.507 5.507 -0.000 -0.014
88 Au 1 11.000 5.512 5.512 0.000 -0.023
89 Au 1 11.000 5.510 5.510 -0.000 -0.021
90 Au 1 11.000 5.510 5.510 -0.000 -0.021
91 Au 1 11.000 5.500 5.500 -0.000 -0.000
92 Au 1 11.000 5.516 5.516 0.000 -0.033
93 Au 1 11.000 5.505 5.505 -0.000 -0.009
94 Au 1 11.000 5.517 5.517 0.000 -0.035
95 Au 1 11.000 5.502 5.502 -0.000 -0.005
96 Au 1 11.000 5.509 5.509 0.000 -0.018
97 Au 1 11.000 5.510 5.510 0.000 -0.019
98 Au 1 11.000 5.507 5.507 0.000 -0.015
99 Au 1 11.000 5.507 5.507 0.000 -0.014
100 Au 1 11.000 5.519 5.519 0.000 -0.039
101 Au 1 11.000 5.510 5.510 0.000 -0.020
102 Au 1 11.000 5.488 5.488 0.000 0.024
103 Au 1 11.000 5.487 5.487 0.000 0.026
104 Au 1 11.000 5.492 5.492 0.000 0.016
105 Au 1 11.000 5.489 5.489 0.000 0.023
106 Au 1 11.000 5.489 5.489 -0.000 0.022
107 Au 1 11.000 5.485 5.485 0.000 0.030
108 Au 1 11.000 5.507 5.507 0.000 -0.013
109 Au 1 11.000 5.508 5.508 -0.000 -0.015
110 Au 1 11.000 5.489 5.489 0.000 0.023
111 Au 1 11.000 5.491 5.491 0.000 0.019
112 Au 1 11.000 5.494 5.494 0.000 0.012
113 Au 1 11.000 5.495 5.495 0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.020
115 Au 1 11.000 5.489 5.489 -0.000 0.022
116 Au 1 11.000 5.506 5.506 0.000 -0.013
117 Au 1 11.000 5.506 5.506 0.000 -0.012
118 Au 1 11.000 5.484 5.484 0.000 0.032
119 Au 1 11.000 5.489 5.489 0.000 0.021
120 Au 1 11.000 5.488 5.488 -0.000 0.023
121 Au 1 11.000 5.492 5.492 0.000 0.016
122 Au 1 11.000 5.487 5.487 0.000 0.027
123 Au 1 11.000 5.488 5.488 0.000 0.024
124 Au 1 11.000 5.509 5.509 0.000 -0.018
125 Au 1 11.000 5.522 5.522 0.000 -0.044
126 Au 1 11.000 5.507 5.507 0.000 -0.014
127 Au 1 11.000 5.510 5.510 -0.000 -0.019
128 Au 1 11.000 5.511 5.511 -0.000 -0.021
129 Au 1 11.000 5.500 5.500 -0.000 0.000
130 Au 1 11.000 5.500 5.500 0.000 0.001
131 Au 1 11.000 5.501 5.501 0.000 -0.001
132 Au 1 11.000 5.506 5.506 0.000 -0.011
133 Au 1 11.000 5.500 5.500 0.000 0.001
134 Au 1 11.000 5.488 5.488 0.000 0.025
135 Au 1 11.000 5.486 5.486 0.000 0.028
136 Au 1 11.000 5.496 5.496 0.000 0.008
137 Au 1 11.000 5.487 5.487 0.000 0.027
138 Au 1 11.000 5.490 5.490 -0.000 0.020
139 Au 1 11.000 5.483 5.483 0.000 0.033
140 Au 1 11.000 5.501 5.501 0.000 -0.003
141 Au 1 11.000 5.502 5.502 0.000 -0.003
142 Au 1 11.000 5.487 5.487 -0.000 0.025
143 Au 1 11.000 5.496 5.496 0.000 0.007
144 Au 1 11.000 5.505 5.505 0.000 -0.011
145 Au 1 11.000 5.505 5.505 0.000 -0.009
146 Au 1 11.000 5.495 5.495 0.000 0.010
147 Au 1 11.000 5.487 5.487 -0.000 0.026
148 Au 1 11.000 5.501 5.501 0.000 -0.002
149 Au 1 11.000 5.500 5.500 0.000 -0.000
150 Au 1 11.000 5.482 5.482 0.000 0.035
151 Au 1 11.000 5.492 5.492 -0.000 0.015
152 Au 1 11.000 5.488 5.488 0.000 0.024
153 Au 1 11.000 5.498 5.498 0.000 0.004
154 Au 1 11.000 5.487 5.487 -0.000 0.026
155 Au 1 11.000 5.488 5.488 0.000 0.025
156 Au 1 11.000 5.499 5.499 -0.000 0.002
157 Au 1 11.000 5.505 5.505 0.000 -0.010
158 Au 1 11.000 5.500 5.500 -0.000 -0.001
159 Au 1 11.000 5.502 5.502 -0.000 -0.005
160 Au 1 11.000 5.501 5.501 0.000 -0.002
161 C 2 4.000 1.995 1.995 0.000 0.010
162 C 2 4.000 1.995 1.995 -0.000 0.011
163 C 2 4.000 1.999 1.999 -0.000 0.001
164 C 2 4.000 2.000 2.000 -0.000 0.000
165 C 2 4.000 1.999 1.999 -0.000 0.001
166 C 2 4.000 1.999 1.999 0.000 0.001
167 C 2 4.000 1.971 1.971 -0.000 0.058
168 C 2 4.000 1.977 1.977 -0.000 0.045
169 C 2 4.000 2.000 2.000 -0.000 0.001
170 C 2 4.000 2.000 2.000 -0.000 -0.001
171 C 2 4.000 1.988 1.988 -0.000 0.024
172 C 2 4.000 1.999 1.999 0.000 0.002
173 C 2 4.000 2.000 2.000 0.000 -0.001
174 C 2 4.000 2.000 2.000 0.000 -0.000
175 C 2 4.000 2.000 2.000 0.000 -0.000
176 C 2 4.000 2.000 2.000 -0.000 -0.001
177 C 2 4.000 1.998 1.998 0.000 0.005
178 C 2 4.000 1.985 1.985 0.000 0.030
179 C 2 4.000 1.919 1.919 0.000 0.161
180 C 2 4.000 1.925 1.925 0.000 0.150
181 C 2 4.000 1.902 1.902 0.000 0.197
182 C 2 4.000 1.952 1.952 0.000 0.096
183 C 2 4.000 1.920 1.920 0.000 0.159
184 C 2 4.000 1.975 1.975 -0.000 0.051
185 C 2 4.000 1.999 1.999 -0.000 0.001
186 C 2 4.000 2.000 2.000 0.000 0.000
187 C 2 4.000 1.994 1.994 -0.000 0.012
188 C 2 4.000 1.995 1.995 -0.000 0.010
189 C 2 4.000 2.000 2.000 -0.000 0.000
190 C 2 4.000 1.999 1.999 0.000 0.003
191 C 2 4.000 1.860 1.860 -0.000 0.279
192 C 2 4.000 1.917 1.917 -0.000 0.167
193 C 2 4.000 1.989 1.989 0.000 0.022
194 C 2 4.000 1.998 1.998 0.000 0.003
195 C 2 4.000 2.000 2.000 0.000 -0.000
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.001 2.001 0.000 -0.002
198 C 2 4.000 1.997 1.997 -0.000 0.005
199 C 2 4.000 1.979 1.979 0.000 0.043
200 C 2 4.000 1.998 1.998 0.000 0.004
201 C 2 4.000 1.944 1.944 0.000 0.112
202 C 2 4.000 1.987 1.987 -0.000 0.026
203 C 2 4.000 1.969 1.969 0.000 0.061
204 C 2 4.000 1.938 1.938 0.000 0.123
205 C 2 4.000 1.999 1.999 -0.000 0.002
206 C 2 4.000 2.000 2.000 -0.000 0.001
207 C 2 4.000 1.999 1.999 -0.000 0.002
208 C 2 4.000 1.998 1.998 -0.000 0.003
209 C 2 4.000 1.999 1.999 -0.000 0.001
210 C 2 4.000 2.000 2.000 0.000 -0.001
211 C 2 4.000 1.966 1.966 -0.000 0.068
212 C 2 4.000 1.996 1.996 0.000 0.009
213 C 2 4.000 2.001 2.001 -0.000 -0.003
214 C 2 4.000 2.001 2.001 0.000 -0.001
215 C 2 4.000 1.997 1.997 0.000 0.007
216 C 2 4.000 1.999 1.999 -0.000 0.002
217 C 2 4.000 2.000 2.000 -0.000 0.000
218 C 2 4.000 1.999 1.999 -0.000 0.002
219 C 2 4.000 1.993 1.993 -0.000 0.013
220 C 2 4.000 1.999 1.999 -0.000 0.002
Total Charge 0.017
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.198871778366083
-------- Informations at step = 13 ------------
Optimization Method = BFGS
Total Energy = -5655.1988717784
Real energy change = -0.0052449118
Predicted change in energy = -0.0040941995
Scaling factor = 0.5899106337
Step size = 0.1529198095
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1581.752
Convergence check :
Max. step size = 0.1529198095
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0232245116
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0059307142
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0010013794
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 14
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.2 0.01511925 -5655.1822458522 -5.66E+03
2 Broy./Diag. 0.40E+00 34.6 0.01108186 -5655.1060756401 7.62E-02
3 Broy./Diag. 0.40E+00 35.1 0.00516391 -5655.2945491870 -1.88E-01
4 Broy./Diag. 0.40E+00 35.1 0.00403274 -5655.1450131280 1.50E-01
5 Broy./Diag. 0.40E+00 35.4 0.00211018 -5655.2043812310 -5.94E-02
6 Broy./Diag. 0.40E+00 35.6 0.00109159 -5655.2237525739 -1.94E-02
7 Broy./Diag. 0.40E+00 35.8 0.00055857 -5655.1986875649 2.51E-02
8 Broy./Diag. 0.40E+00 36.2 0.00030390 -5655.1962010706 2.49E-03
9 Broy./Diag. 0.40E+00 36.6 0.00013289 -5655.2016956060 -5.49E-03
10 Broy./Diag. 0.40E+00 37.0 0.00011939 -5655.1989962498 2.70E-03
11 Broy./Diag. 0.40E+00 37.0 0.00009248 -5655.1989690450 2.72E-05
12 Broy./Diag. 0.40E+00 37.0 0.00005351 -5655.2002508425 -1.28E-03
13 Broy./Diag. 0.40E+00 36.9 0.00003861 -5655.2009184569 -6.68E-04
14 Broy./Diag. 0.40E+00 37.0 0.00001414 -5655.2014706825 -5.52E-04
15 Broy./Diag. 0.40E+00 36.9 0.00001284 -5655.2017651661 -2.94E-04
16 Broy./Diag. 0.40E+00 36.9 0.00000915 -5655.2020931669 -3.28E-04
17 Broy./Diag. 0.40E+00 37.0 0.00001181 -5655.2019915798 1.02E-04
18 Broy./Diag. 0.40E+00 37.0 0.00001387 -5655.2021778126 -1.86E-04
19 Broy./Diag. 0.40E+00 37.1 0.00001016 -5655.2023129801 -1.35E-04
20 Broy./Diag. 0.40E+00 37.2 0.00000593 -5655.2022019892 1.11E-04
21 Broy./Diag. 0.40E+00 37.3 0.00000720 -5655.2023104685 -1.08E-04
22 Broy./Diag. 0.40E+00 37.3 0.00000416 -5655.2023236021 -1.31E-05
23 Broy./Diag. 0.40E+00 37.4 0.00000202 -5655.2022640227 5.96E-05
24 Broy./Diag. 0.40E+00 37.3 0.00000198 -5655.2022651334 -1.11E-06
25 Broy./Diag. 0.40E+00 37.3 0.00000268 -5655.2022537563 1.14E-05
26 Broy./Diag. 0.40E+00 37.2 0.00000210 -5655.2022493342 4.42E-06
27 Broy./Diag. 0.40E+00 37.2 0.00000108 -5655.2022464482 2.89E-06
28 Broy./Diag. 0.40E+00 37.1 0.00000064 -5655.2022494737 -3.03E-06
29 Broy./Diag. 0.40E+00 37.1 0.00000106 -5655.2022523256 -2.85E-06
30 Broy./Diag. 0.40E+00 37.1 0.00000110 -5655.2022359489 1.64E-05
31 Broy./Diag. 0.40E+00 37.1 0.00000088 -5655.2022438907 -7.94E-06
32 Broy./Diag. 0.40E+00 37.0 0.00000074 -5655.2022392395 4.65E-06
33 Broy./Diag. 0.40E+00 37.2 0.00000052 -5655.2022315905 7.65E-06
34 Broy./Diag. 0.40E+00 37.1 0.00000039 -5655.2022353310 -3.74E-06
35 Broy./Diag. 0.40E+00 37.1 0.00000036 -5655.2022346144 7.17E-07
36 Broy./Diag. 0.40E+00 37.1 0.00000038 -5655.2022330548 1.56E-06
37 Broy./Diag. 0.40E+00 37.2 0.00000023 -5655.2022334692 -4.14E-07
38 Broy./Diag. 0.40E+00 37.3 0.00000012 -5655.2022338859 -4.17E-07
39 Broy./Diag. 0.40E+00 37.4 0.00000010 -5655.2022323977 1.49E-06
40 Broy./Diag. 0.40E+00 37.5 0.00000015 -5655.2022323322 6.55E-08
41 Broy./Diag. 0.40E+00 37.4 0.00000013 -5655.2022329621 -6.30E-07
42 Broy./Diag. 0.40E+00 37.5 0.00000008 -5655.2022320032 9.59E-07
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1999.9999999976 0.0000000024
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003059
Total charge density g-space grids: -0.0000003059
Overlap energy of the core charge distribution: 0.00606575747277
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.62210508959652
Hartree energy: 2128.04023387710367
Exchange-correlation energy: -946.13497655386755
Dispersion energy: -4.09592728586710
Electronic entropic energy: -0.00507297218429
Fermi energy: -0.09958865363808
Total energy: -5655.20223200321016
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.515705 5.515705 -0.031410 0.000000
2 Au 1 5.531463 5.531463 -0.062925 -0.000000
3 Au 1 5.522297 5.522297 -0.044594 0.000000
4 Au 1 5.520117 5.520117 -0.040234 0.000000
5 Au 1 5.525378 5.525378 -0.050757 -0.000000
6 Au 1 5.519148 5.519148 -0.038295 0.000000
7 Au 1 5.532532 5.532532 -0.065065 -0.000000
8 Au 1 5.526759 5.526759 -0.053518 0.000000
9 Au 1 5.538526 5.538526 -0.077051 -0.000000
10 Au 1 5.524820 5.524820 -0.049639 -0.000000
11 Au 1 5.543341 5.543341 -0.086683 0.000000
12 Au 1 5.509649 5.509649 -0.019298 0.000000
13 Au 1 5.514564 5.514564 -0.029127 -0.000000
14 Au 1 5.483399 5.483399 0.033203 -0.000000
15 Au 1 5.487321 5.487321 0.025357 -0.000000
16 Au 1 5.502564 5.502564 -0.005127 -0.000000
17 Au 1 5.502498 5.502498 -0.004996 0.000000
18 Au 1 5.518555 5.518555 -0.037111 0.000000
19 Au 1 5.470369 5.470369 0.059262 0.000000
20 Au 1 5.521087 5.521087 -0.042175 -0.000000
21 Au 1 5.526196 5.526196 -0.052391 0.000000
22 Au 1 5.518688 5.518688 -0.037375 0.000000
23 Au 1 5.472034 5.472034 0.055931 0.000000
24 Au 1 5.528618 5.528618 -0.057237 0.000000
25 Au 1 5.458774 5.458774 0.082452 -0.000000
26 Au 1 5.532471 5.532471 -0.064942 -0.000000
27 Au 1 5.435486 5.435486 0.129029 -0.000000
28 Au 1 5.541873 5.541873 -0.083746 -0.000000
29 Au 1 5.452841 5.452841 0.094319 -0.000000
30 Au 1 5.543933 5.543933 -0.087866 0.000000
31 Au 1 5.425135 5.425135 0.149731 -0.000000
32 Au 1 5.502650 5.502650 -0.005301 0.000000
33 Au 1 5.426073 5.426073 0.147853 -0.000000
34 Au 1 5.541663 5.541663 -0.083327 0.000000
35 Au 1 5.541147 5.541147 -0.082294 0.000000
36 Au 1 5.523823 5.523823 -0.047646 -0.000000
37 Au 1 5.530745 5.530745 -0.061490 -0.000000
38 Au 1 5.504846 5.504846 -0.009691 0.000000
39 Au 1 5.498997 5.498997 0.002006 -0.000000
40 Au 1 5.483724 5.483724 0.032551 0.000000
41 Au 1 5.490907 5.490907 0.018187 0.000000
42 Au 1 5.498865 5.498865 0.002269 0.000000
43 Au 1 5.500787 5.500787 -0.001573 -0.000000
44 Au 1 5.533044 5.533044 -0.066088 -0.000000
45 Au 1 5.535160 5.535160 -0.070319 0.000000
46 Au 1 5.527923 5.527923 -0.055847 -0.000000
47 Au 1 5.441279 5.441279 0.117442 0.000000
48 Au 1 5.539913 5.539913 -0.079826 0.000000
49 Au 1 5.462395 5.462395 0.075211 0.000000
50 Au 1 5.536013 5.536013 -0.072026 0.000000
51 Au 1 5.510636 5.510636 -0.021272 0.000000
52 Au 1 5.551072 5.551072 -0.102144 -0.000000
53 Au 1 5.515271 5.515271 -0.030542 -0.000000
54 Au 1 5.548268 5.548268 -0.096535 -0.000000
55 Au 1 5.455225 5.455225 0.089550 -0.000000
56 Au 1 5.533850 5.533850 -0.067700 0.000000
57 Au 1 5.438273 5.438273 0.123454 -0.000000
58 Au 1 5.542819 5.542819 -0.085638 0.000000
59 Au 1 5.533848 5.533848 -0.067697 -0.000000
60 Au 1 5.528742 5.528742 -0.057484 0.000000
61 Au 1 5.520305 5.520305 -0.040610 -0.000000
62 Au 1 5.472407 5.472407 0.055185 -0.000000
63 Au 1 5.513016 5.513016 -0.026031 0.000000
64 Au 1 5.511085 5.511085 -0.022169 0.000000
65 Au 1 5.496580 5.496580 0.006839 -0.000000
66 Au 1 5.494245 5.494245 0.011510 -0.000000
67 Au 1 5.484157 5.484157 0.031685 0.000000
68 Au 1 5.519072 5.519072 -0.038144 -0.000000
69 Au 1 5.545141 5.545141 -0.090283 -0.000000
70 Au 1 5.525442 5.525442 -0.050885 -0.000000
71 Au 1 5.427138 5.427138 0.145724 -0.000000
72 Au 1 5.537592 5.537592 -0.075183 -0.000000
73 Au 1 5.424338 5.424338 0.151325 -0.000000
74 Au 1 5.518011 5.518011 -0.036021 0.000000
75 Au 1 5.470159 5.470159 0.059683 -0.000000
76 Au 1 5.535916 5.535916 -0.071833 0.000000
77 Au 1 5.433102 5.433102 0.133797 0.000000
78 Au 1 5.538652 5.538652 -0.077304 0.000000
79 Au 1 5.461498 5.461498 0.077005 0.000000
80 Au 1 5.522525 5.522525 -0.045049 -0.000000
81 Au 1 5.460512 5.460512 0.078976 0.000000
82 Au 1 5.532627 5.532627 -0.065254 0.000000
83 Au 1 5.522084 5.522084 -0.044168 0.000000
84 Au 1 5.521469 5.521469 -0.042939 -0.000000
85 Au 1 5.526135 5.526135 -0.052271 0.000000
86 Au 1 5.522468 5.522468 -0.044937 -0.000000
87 Au 1 5.537112 5.537112 -0.074224 -0.000000
88 Au 1 5.514966 5.514966 -0.029932 0.000000
89 Au 1 5.514192 5.514192 -0.028385 -0.000000
90 Au 1 5.540461 5.540461 -0.080922 0.000000
91 Au 1 5.527756 5.527756 -0.055512 -0.000000
92 Au 1 5.540120 5.540120 -0.080241 0.000000
93 Au 1 5.530299 5.530299 -0.060599 -0.000000
94 Au 1 5.536342 5.536342 -0.072685 0.000000
95 Au 1 5.523912 5.523912 -0.047824 0.000000
96 Au 1 5.525904 5.525904 -0.051808 -0.000000
97 Au 1 5.492616 5.492616 0.014767 -0.000000
98 Au 1 5.462957 5.462957 0.074085 0.000000
99 Au 1 5.464702 5.464702 0.070596 -0.000000
100 Au 1 5.496598 5.496598 0.006805 0.000000
101 Au 1 5.492901 5.492901 0.014197 0.000000
102 Au 1 5.468804 5.468804 0.062392 0.000000
103 Au 1 5.473900 5.473900 0.052200 0.000000
104 Au 1 5.437421 5.437421 0.125158 -0.000000
105 Au 1 5.470144 5.470144 0.059713 -0.000000
106 Au 1 5.435256 5.435256 0.129487 -0.000000
107 Au 1 5.504308 5.504308 -0.008615 0.000000
108 Au 1 5.457581 5.457581 0.084838 -0.000000
109 Au 1 5.461877 5.461877 0.076246 0.000000
110 Au 1 5.474258 5.474258 0.051484 -0.000000
111 Au 1 5.439669 5.439669 0.120661 -0.000000
112 Au 1 5.447626 5.447626 0.104747 0.000000
113 Au 1 5.443135 5.443135 0.113729 -0.000000
114 Au 1 5.441275 5.441275 0.117451 -0.000000
115 Au 1 5.468818 5.468818 0.062364 -0.000000
116 Au 1 5.465416 5.465416 0.069169 0.000000
117 Au 1 5.468469 5.468469 0.063063 -0.000000
118 Au 1 5.509357 5.509357 -0.018714 0.000000
119 Au 1 5.436837 5.436837 0.126326 -0.000000
120 Au 1 5.474000 5.474000 0.052001 -0.000000
121 Au 1 5.439224 5.439224 0.121553 0.000000
122 Au 1 5.478234 5.478234 0.043533 -0.000000
123 Au 1 5.472802 5.472802 0.054395 -0.000000
124 Au 1 5.496587 5.496587 0.006825 0.000000
125 Au 1 5.489739 5.489739 0.020523 -0.000000
126 Au 1 5.452091 5.452091 0.095819 -0.000000
127 Au 1 5.447700 5.447700 0.104599 0.000000
128 Au 1 5.480287 5.480287 0.039426 -0.000000
129 Au 1 5.504481 5.504481 -0.008961 -0.000000
130 Au 1 5.491108 5.491108 0.017784 -0.000000
131 Au 1 5.485843 5.485843 0.028314 -0.000000
132 Au 1 5.493671 5.493671 0.012658 0.000000
133 Au 1 5.501926 5.501926 -0.003852 0.000000
134 Au 1 5.528688 5.528688 -0.057376 -0.000000
135 Au 1 5.520307 5.520307 -0.040615 0.000000
136 Au 1 5.511053 5.511053 -0.022106 -0.000000
137 Au 1 5.531224 5.531224 -0.062448 0.000000
138 Au 1 5.500045 5.500045 -0.000090 0.000000
139 Au 1 5.552997 5.552997 -0.105995 0.000000
140 Au 1 5.485409 5.485409 0.029182 -0.000000
141 Au 1 5.492212 5.492212 0.015577 0.000000
142 Au 1 5.528768 5.528768 -0.057536 -0.000000
143 Au 1 5.503948 5.503948 -0.007896 0.000000
144 Au 1 5.515873 5.515873 -0.031747 0.000000
145 Au 1 5.523728 5.523728 -0.047456 0.000000
146 Au 1 5.500102 5.500102 -0.000204 0.000000
147 Au 1 5.534455 5.534455 -0.068910 0.000000
148 Au 1 5.490156 5.490156 0.019687 0.000000
149 Au 1 5.488425 5.488425 0.023150 -0.000000
150 Au 1 5.539960 5.539960 -0.079919 0.000000
151 Au 1 5.502486 5.502486 -0.004972 0.000000
152 Au 1 5.518878 5.518878 -0.037756 0.000000
153 Au 1 5.516158 5.516158 -0.032316 -0.000000
154 Au 1 5.511211 5.511211 -0.022421 -0.000000
155 Au 1 5.530320 5.530320 -0.060640 -0.000000
156 Au 1 5.501369 5.501369 -0.002737 -0.000000
157 Au 1 5.499905 5.499905 0.000190 -0.000000
158 Au 1 5.493875 5.493875 0.012250 -0.000000
159 Au 1 5.503045 5.503045 -0.006090 0.000000
160 Au 1 5.514511 5.514511 -0.029022 0.000000
161 C 2 1.995053 1.995053 0.009894 0.000000
162 C 2 1.994174 1.994174 0.011652 -0.000000
163 C 2 1.999066 1.999066 0.001868 0.000000
164 C 2 1.998658 1.998658 0.002685 -0.000000
165 C 2 1.998557 1.998557 0.002885 0.000000
166 C 2 1.999513 1.999513 0.000973 0.000000
167 C 2 1.991670 1.991670 0.016660 0.000000
168 C 2 1.996512 1.996512 0.006977 -0.000000
169 C 2 1.998001 1.998001 0.003998 -0.000000
170 C 2 2.001852 2.001852 -0.003703 -0.000000
171 C 2 1.994220 1.994220 0.011560 0.000000
172 C 2 1.998164 1.998164 0.003671 -0.000000
173 C 2 2.002306 2.002306 -0.004612 0.000000
174 C 2 2.001038 2.001038 -0.002075 0.000000
175 C 2 2.001715 2.001715 -0.003431 -0.000000
176 C 2 1.999895 1.999895 0.000210 -0.000000
177 C 2 1.995351 1.995351 0.009297 -0.000000
178 C 2 1.993599 1.993599 0.012802 -0.000000
179 C 2 2.004193 2.004193 -0.008387 0.000000
180 C 2 1.991354 1.991354 0.017291 -0.000000
181 C 2 1.985731 1.985731 0.028539 -0.000000
182 C 2 1.995448 1.995448 0.009104 0.000000
183 C 2 1.999740 1.999740 0.000519 0.000000
184 C 2 1.993367 1.993367 0.013267 0.000000
185 C 2 1.998516 1.998516 0.002967 0.000000
186 C 2 1.998807 1.998807 0.002386 -0.000000
187 C 2 2.004798 2.004798 -0.009596 0.000000
188 C 2 2.004276 2.004276 -0.008553 -0.000000
189 C 2 2.000755 2.000755 -0.001509 0.000000
190 C 2 1.997686 1.997686 0.004627 -0.000000
191 C 2 2.035236 2.035236 -0.070473 -0.000000
192 C 2 1.980076 1.980076 0.039847 -0.000000
193 C 2 1.994999 1.994999 0.010001 -0.000000
194 C 2 1.997405 1.997405 0.005191 -0.000000
195 C 2 2.002804 2.002804 -0.005608 0.000000
196 C 2 2.002664 2.002664 -0.005328 -0.000000
197 C 2 2.000026 2.000026 -0.000053 -0.000000
198 C 2 2.002405 2.002405 -0.004809 0.000000
199 C 2 1.992181 1.992181 0.015639 -0.000000
200 C 2 1.995737 1.995737 0.008525 0.000000
201 C 2 1.999417 1.999417 0.001165 0.000000
202 C 2 1.994402 1.994402 0.011195 0.000000
203 C 2 1.996221 1.996221 0.007559 -0.000000
204 C 2 1.986644 1.986644 0.026712 0.000000
205 C 2 1.997445 1.997445 0.005109 0.000000
206 C 2 2.000157 2.000157 -0.000314 -0.000000
207 C 2 2.003396 2.003396 -0.006792 -0.000000
208 C 2 2.002093 2.002093 -0.004185 -0.000000
209 C 2 1.998851 1.998851 0.002298 0.000000
210 C 2 1.999260 1.999260 0.001480 0.000000
211 C 2 1.992105 1.992105 0.015790 0.000000
212 C 2 1.993899 1.993899 0.012202 0.000000
213 C 2 2.000125 2.000125 -0.000249 0.000000
214 C 2 2.001749 2.001749 -0.003497 0.000000
215 C 2 1.996839 1.996839 0.006323 0.000000
216 C 2 1.999316 1.999316 0.001367 -0.000000
217 C 2 1.998643 1.998643 0.002714 -0.000000
218 C 2 1.997296 1.997296 0.005408 -0.000000
219 C 2 1.994238 1.994238 0.011525 0.000000
220 C 2 1.998792 1.998792 0.002416 -0.000000
# Total charge and spin 1000.000000 1000.000000 -0.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 0.000 -0.030
2 Au 1 11.000 5.509 5.509 0.000 -0.017
3 Au 1 11.000 5.511 5.511 0.000 -0.022
4 Au 1 11.000 5.516 5.516 0.000 -0.032
5 Au 1 11.000 5.508 5.508 0.000 -0.016
6 Au 1 11.000 5.503 5.503 0.000 -0.006
7 Au 1 11.000 5.515 5.515 0.000 -0.029
8 Au 1 11.000 5.504 5.504 0.000 -0.008
9 Au 1 11.000 5.513 5.513 -0.000 -0.027
10 Au 1 11.000 5.500 5.500 -0.000 0.001
11 Au 1 11.000 5.509 5.509 0.000 -0.017
12 Au 1 11.000 5.508 5.508 0.000 -0.016
13 Au 1 11.000 5.514 5.514 -0.000 -0.028
14 Au 1 11.000 5.496 5.496 0.000 0.007
15 Au 1 11.000 5.497 5.497 0.000 0.006
16 Au 1 11.000 5.503 5.503 0.000 -0.006
17 Au 1 11.000 5.499 5.499 -0.000 0.003
18 Au 1 11.000 5.500 5.500 0.000 0.001
19 Au 1 11.000 5.493 5.493 -0.000 0.015
20 Au 1 11.000 5.509 5.509 -0.000 -0.019
21 Au 1 11.000 5.512 5.512 -0.000 -0.025
22 Au 1 11.000 5.502 5.502 0.000 -0.003
23 Au 1 11.000 5.479 5.479 0.000 0.042
24 Au 1 11.000 5.519 5.519 0.000 -0.039
25 Au 1 11.000 5.484 5.484 0.000 0.031
26 Au 1 11.000 5.517 5.517 0.000 -0.035
27 Au 1 11.000 5.484 5.484 -0.000 0.032
28 Au 1 11.000 5.612 5.612 0.000 -0.224
29 Au 1 11.000 5.490 5.490 0.000 0.019
30 Au 1 11.000 5.523 5.523 0.000 -0.045
31 Au 1 11.000 5.482 5.482 0.000 0.035
32 Au 1 11.000 5.572 5.572 0.000 -0.144
33 Au 1 11.000 5.483 5.483 0.000 0.034
34 Au 1 11.000 5.509 5.509 0.000 -0.019
35 Au 1 11.000 5.508 5.508 0.000 -0.015
36 Au 1 11.000 5.500 5.500 0.000 0.000
37 Au 1 11.000 5.509 5.509 -0.000 -0.017
38 Au 1 11.000 5.499 5.499 0.000 0.001
39 Au 1 11.000 5.503 5.503 -0.000 -0.007
40 Au 1 11.000 5.504 5.504 0.000 -0.008
41 Au 1 11.000 5.505 5.505 0.000 -0.009
42 Au 1 11.000 5.503 5.503 0.000 -0.006
43 Au 1 11.000 5.499 5.499 -0.000 0.002
44 Au 1 11.000 5.509 5.509 0.000 -0.018
45 Au 1 11.000 5.512 5.512 0.000 -0.023
46 Au 1 11.000 5.505 5.505 0.000 -0.010
47 Au 1 11.000 5.485 5.485 -0.000 0.031
48 Au 1 11.000 5.537 5.537 0.000 -0.075
49 Au 1 11.000 5.492 5.492 0.000 0.016
50 Au 1 11.000 5.615 5.615 0.000 -0.231
51 Au 1 11.000 5.496 5.496 0.000 0.008
52 Au 1 11.000 5.675 5.675 0.000 -0.349
53 Au 1 11.000 5.495 5.495 -0.000 0.009
54 Au 1 11.000 5.617 5.617 0.000 -0.235
55 Au 1 11.000 5.490 5.490 0.000 0.020
56 Au 1 11.000 5.594 5.594 0.000 -0.188
57 Au 1 11.000 5.484 5.484 0.000 0.033
58 Au 1 11.000 5.525 5.525 0.000 -0.050
59 Au 1 11.000 5.513 5.513 0.000 -0.026
60 Au 1 11.000 5.504 5.504 -0.000 -0.009
61 Au 1 11.000 5.510 5.510 0.000 -0.020
62 Au 1 11.000 5.493 5.493 0.000 0.015
63 Au 1 11.000 5.500 5.500 0.000 -0.001
64 Au 1 11.000 5.499 5.499 0.000 0.002
65 Au 1 11.000 5.503 5.503 0.000 -0.005
66 Au 1 11.000 5.497 5.497 0.000 0.006
67 Au 1 11.000 5.497 5.497 0.000 0.005
68 Au 1 11.000 5.513 5.513 -0.000 -0.027
69 Au 1 11.000 5.508 5.508 0.000 -0.017
70 Au 1 11.000 5.500 5.500 0.000 0.001
71 Au 1 11.000 5.483 5.483 0.000 0.034
72 Au 1 11.000 5.511 5.511 0.000 -0.022
73 Au 1 11.000 5.483 5.483 -0.000 0.033
74 Au 1 11.000 5.587 5.587 -0.000 -0.174
75 Au 1 11.000 5.491 5.491 -0.000 0.017
76 Au 1 11.000 5.541 5.541 -0.000 -0.081
77 Au 1 11.000 5.485 5.485 0.000 0.029
78 Au 1 11.000 5.606 5.606 0.000 -0.212
79 Au 1 11.000 5.484 5.484 0.000 0.032
80 Au 1 11.000 5.521 5.521 -0.000 -0.042
81 Au 1 11.000 5.480 5.480 0.000 0.039
82 Au 1 11.000 5.520 5.520 -0.000 -0.040
83 Au 1 11.000 5.513 5.513 0.000 -0.026
84 Au 1 11.000 5.503 5.503 0.000 -0.005
85 Au 1 11.000 5.514 5.514 0.000 -0.029
86 Au 1 11.000 5.508 5.508 -0.000 -0.015
87 Au 1 11.000 5.507 5.507 0.000 -0.014
88 Au 1 11.000 5.512 5.512 0.000 -0.024
89 Au 1 11.000 5.510 5.510 -0.000 -0.021
90 Au 1 11.000 5.510 5.510 0.000 -0.020
91 Au 1 11.000 5.500 5.500 0.000 -0.000
92 Au 1 11.000 5.517 5.517 -0.000 -0.033
93 Au 1 11.000 5.505 5.505 0.000 -0.009
94 Au 1 11.000 5.517 5.517 0.000 -0.035
95 Au 1 11.000 5.502 5.502 -0.000 -0.005
96 Au 1 11.000 5.508 5.508 -0.000 -0.016
97 Au 1 11.000 5.509 5.509 -0.000 -0.019
98 Au 1 11.000 5.507 5.507 0.000 -0.015
99 Au 1 11.000 5.507 5.507 0.000 -0.013
100 Au 1 11.000 5.519 5.519 0.000 -0.039
101 Au 1 11.000 5.510 5.510 0.000 -0.020
102 Au 1 11.000 5.488 5.488 0.000 0.024
103 Au 1 11.000 5.487 5.487 0.000 0.026
104 Au 1 11.000 5.492 5.492 -0.000 0.016
105 Au 1 11.000 5.489 5.489 0.000 0.022
106 Au 1 11.000 5.489 5.489 0.000 0.022
107 Au 1 11.000 5.485 5.485 0.000 0.030
108 Au 1 11.000 5.506 5.506 0.000 -0.013
109 Au 1 11.000 5.508 5.508 0.000 -0.016
110 Au 1 11.000 5.489 5.489 -0.000 0.023
111 Au 1 11.000 5.491 5.491 0.000 0.019
112 Au 1 11.000 5.494 5.494 0.000 0.012
113 Au 1 11.000 5.495 5.495 0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.020
115 Au 1 11.000 5.489 5.489 0.000 0.022
116 Au 1 11.000 5.506 5.506 0.000 -0.013
117 Au 1 11.000 5.506 5.506 -0.000 -0.012
118 Au 1 11.000 5.484 5.484 -0.000 0.033
119 Au 1 11.000 5.489 5.489 0.000 0.021
120 Au 1 11.000 5.488 5.488 0.000 0.024
121 Au 1 11.000 5.492 5.492 0.000 0.016
122 Au 1 11.000 5.487 5.487 0.000 0.027
123 Au 1 11.000 5.488 5.488 0.000 0.024
124 Au 1 11.000 5.509 5.509 0.000 -0.018
125 Au 1 11.000 5.522 5.522 0.000 -0.044
126 Au 1 11.000 5.507 5.507 0.000 -0.014
127 Au 1 11.000 5.510 5.510 0.000 -0.020
128 Au 1 11.000 5.511 5.511 0.000 -0.022
129 Au 1 11.000 5.500 5.500 -0.000 0.000
130 Au 1 11.000 5.500 5.500 0.000 0.001
131 Au 1 11.000 5.501 5.501 0.000 -0.001
132 Au 1 11.000 5.506 5.506 0.000 -0.012
133 Au 1 11.000 5.500 5.500 -0.000 0.001
134 Au 1 11.000 5.488 5.488 0.000 0.025
135 Au 1 11.000 5.486 5.486 -0.000 0.028
136 Au 1 11.000 5.496 5.496 -0.000 0.008
137 Au 1 11.000 5.487 5.487 -0.000 0.026
138 Au 1 11.000 5.490 5.490 0.000 0.020
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.501 5.501 -0.000 -0.002
141 Au 1 11.000 5.502 5.502 0.000 -0.003
142 Au 1 11.000 5.487 5.487 0.000 0.025
143 Au 1 11.000 5.497 5.497 0.000 0.007
144 Au 1 11.000 5.505 5.505 0.000 -0.011
145 Au 1 11.000 5.504 5.504 0.000 -0.009
146 Au 1 11.000 5.495 5.495 0.000 0.010
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.501 5.501 0.000 -0.002
149 Au 1 11.000 5.500 5.500 0.000 -0.000
150 Au 1 11.000 5.482 5.482 0.000 0.036
151 Au 1 11.000 5.492 5.492 0.000 0.015
152 Au 1 11.000 5.488 5.488 0.000 0.024
153 Au 1 11.000 5.498 5.498 0.000 0.004
154 Au 1 11.000 5.487 5.487 -0.000 0.026
155 Au 1 11.000 5.488 5.488 0.000 0.025
156 Au 1 11.000 5.499 5.499 0.000 0.002
157 Au 1 11.000 5.505 5.505 -0.000 -0.010
158 Au 1 11.000 5.500 5.500 -0.000 -0.001
159 Au 1 11.000 5.502 5.502 0.000 -0.004
160 Au 1 11.000 5.501 5.501 0.000 -0.001
161 C 2 4.000 1.995 1.995 0.000 0.010
162 C 2 4.000 1.994 1.994 0.000 0.012
163 C 2 4.000 2.000 2.000 0.000 -0.000
164 C 2 4.000 2.000 2.000 0.000 0.001
165 C 2 4.000 1.999 1.999 -0.000 0.001
166 C 2 4.000 2.000 2.000 0.000 0.001
167 C 2 4.000 1.970 1.970 -0.000 0.060
168 C 2 4.000 1.976 1.976 -0.000 0.049
169 C 2 4.000 1.999 1.999 0.000 0.002
170 C 2 4.000 2.001 2.001 0.000 -0.002
171 C 2 4.000 1.987 1.987 0.000 0.026
172 C 2 4.000 1.999 1.999 0.000 0.002
173 C 2 4.000 2.001 2.001 0.000 -0.002
174 C 2 4.000 1.999 1.999 0.000 0.001
175 C 2 4.000 2.000 2.000 0.000 -0.001
176 C 2 4.000 2.000 2.000 0.000 -0.001
177 C 2 4.000 1.998 1.998 -0.000 0.005
178 C 2 4.000 1.985 1.985 0.000 0.030
179 C 2 4.000 1.916 1.916 0.000 0.169
180 C 2 4.000 1.924 1.924 -0.000 0.152
181 C 2 4.000 1.900 1.900 -0.000 0.201
182 C 2 4.000 1.950 1.950 -0.000 0.099
183 C 2 4.000 1.919 1.919 0.000 0.163
184 C 2 4.000 1.974 1.974 -0.000 0.053
185 C 2 4.000 2.000 2.000 0.000 0.001
186 C 2 4.000 2.000 2.000 0.000 0.001
187 C 2 4.000 1.994 1.994 0.000 0.012
188 C 2 4.000 1.995 1.995 0.000 0.009
189 C 2 4.000 2.000 2.000 0.000 -0.000
190 C 2 4.000 1.999 1.999 0.000 0.003
191 C 2 4.000 1.862 1.862 -0.000 0.275
192 C 2 4.000 1.914 1.914 -0.000 0.172
193 C 2 4.000 1.989 1.989 -0.000 0.023
194 C 2 4.000 1.998 1.998 0.000 0.004
195 C 2 4.000 2.001 2.001 -0.000 -0.001
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.001 2.001 -0.000 -0.001
198 C 2 4.000 1.997 1.997 0.000 0.006
199 C 2 4.000 1.978 1.978 -0.000 0.044
200 C 2 4.000 1.998 1.998 0.000 0.005
201 C 2 4.000 1.943 1.943 0.000 0.115
202 C 2 4.000 1.986 1.986 0.000 0.027
203 C 2 4.000 1.967 1.967 -0.000 0.066
204 C 2 4.000 1.936 1.936 0.000 0.129
205 C 2 4.000 1.998 1.998 0.000 0.003
206 C 2 4.000 2.000 2.000 -0.000 -0.001
207 C 2 4.000 1.999 1.999 -0.000 0.002
208 C 2 4.000 1.998 1.998 0.000 0.004
209 C 2 4.000 2.000 2.000 0.000 0.001
210 C 2 4.000 2.000 2.000 0.000 -0.001
211 C 2 4.000 1.965 1.965 -0.000 0.071
212 C 2 4.000 1.996 1.996 0.000 0.007
213 C 2 4.000 2.001 2.001 0.000 -0.001
214 C 2 4.000 2.001 2.001 0.000 -0.002
215 C 2 4.000 1.997 1.997 0.000 0.006
216 C 2 4.000 2.000 2.000 0.000 0.000
217 C 2 4.000 2.000 2.000 -0.000 0.001
218 C 2 4.000 1.999 1.999 -0.000 0.002
219 C 2 4.000 1.994 1.994 0.000 0.012
220 C 2 4.000 1.999 1.999 -0.000 0.003
Total Charge 0.016
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.202230856039023
-------- Informations at step = 14 ------------
Optimization Method = BFGS
Total Energy = -5655.2022308560
Real energy change = -0.0033590777
Predicted change in energy = -0.0031099428
Scaling factor = 0.5899106337
Step size = 0.1718738627
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1583.995
Convergence check :
Max. step size = 0.1718738627
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0233261257
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0048801740
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0009399973
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 15
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.2 0.01190149 -5655.1906745601 -5.66E+03
2 Broy./Diag. 0.40E+00 34.4 0.01041781 -5655.1378215485 5.29E-02
3 Broy./Diag. 0.40E+00 35.0 0.00404957 -5655.3243728487 -1.87E-01
4 Broy./Diag. 0.40E+00 35.0 0.00292972 -5655.1543480733 1.70E-01
5 Broy./Diag. 0.40E+00 35.2 0.00171809 -5655.2216037500 -6.73E-02
6 Broy./Diag. 0.40E+00 35.5 0.00067818 -5655.2307031665 -9.10E-03
7 Broy./Diag. 0.40E+00 35.7 0.00024133 -5655.2034495752 2.73E-02
8 Broy./Diag. 0.40E+00 36.1 0.00014587 -5655.2075445553 -4.09E-03
9 Broy./Diag. 0.40E+00 36.4 0.00010974 -5655.2067499768 7.95E-04
10 Broy./Diag. 0.40E+00 36.8 0.00008768 -5655.2046108357 2.14E-03
11 Broy./Diag. 0.40E+00 36.8 0.00006298 -5655.2049554831 -3.45E-04
12 Broy./Diag. 0.40E+00 36.8 0.00005032 -5655.2049274450 2.80E-05
13 Broy./Diag. 0.40E+00 36.8 0.00002931 -5655.2047534994 1.74E-04
14 Broy./Diag. 0.40E+00 36.8 0.00001087 -5655.2048942455 -1.41E-04
15 Broy./Diag. 0.40E+00 36.8 0.00001105 -5655.2045116667 3.83E-04
16 Broy./Diag. 0.40E+00 36.9 0.00001040 -5655.2047870265 -2.75E-04
17 Broy./Diag. 0.40E+00 36.9 0.00001039 -5655.2045365471 2.50E-04
18 Broy./Diag. 0.40E+00 36.9 0.00001101 -5655.2047421847 -2.06E-04
19 Broy./Diag. 0.40E+00 37.1 0.00000711 -5655.2048193301 -7.71E-05
20 Broy./Diag. 0.40E+00 37.1 0.00000609 -5655.2047792224 4.01E-05
21 Broy./Diag. 0.40E+00 37.2 0.00000510 -5655.2048422473 -6.30E-05
22 Broy./Diag. 0.40E+00 37.2 0.00000384 -5655.2047931049 4.91E-05
23 Broy./Diag. 0.40E+00 37.3 0.00000268 -5655.2047647429 2.84E-05
24 Broy./Diag. 0.40E+00 37.3 0.00000232 -5655.2047694903 -4.75E-06
25 Broy./Diag. 0.40E+00 37.2 0.00000147 -5655.2047378368 3.17E-05
26 Broy./Diag. 0.40E+00 37.2 0.00000083 -5655.2047374705 3.66E-07
27 Broy./Diag. 0.40E+00 37.1 0.00000082 -5655.2047346012 2.87E-06
28 Broy./Diag. 0.40E+00 37.1 0.00000113 -5655.2047287395 5.86E-06
29 Broy./Diag. 0.40E+00 37.1 0.00000109 -5655.2047252091 3.53E-06
30 Broy./Diag. 0.40E+00 37.0 0.00000081 -5655.2047233240 1.89E-06
31 Broy./Diag. 0.40E+00 37.1 0.00000073 -5655.2047189268 4.40E-06
32 Broy./Diag. 0.40E+00 37.0 0.00000073 -5655.2047117686 7.16E-06
33 Broy./Diag. 0.40E+00 37.0 0.00000050 -5655.2047134406 -1.67E-06
34 Broy./Diag. 0.40E+00 37.1 0.00000039 -5655.2047143809 -9.40E-07
35 Broy./Diag. 0.40E+00 37.2 0.00000028 -5655.2047104612 3.92E-06
36 Broy./Diag. 0.40E+00 37.2 0.00000015 -5655.2047128004 -2.34E-06
37 Broy./Diag. 0.40E+00 37.3 0.00000014 -5655.2047142241 -1.42E-06
38 Broy./Diag. 0.40E+00 37.4 0.00000015 -5655.2047133510 8.73E-07
39 Broy./Diag. 0.40E+00 37.4 0.00000017 -5655.2047147065 -1.36E-06
40 Broy./Diag. 0.40E+00 37.5 0.00000013 -5655.2047156847 -9.78E-07
41 Broy./Diag. 0.40E+00 37.4 0.00000010 -5655.2047152859 3.99E-07
42 Broy./Diag. 0.40E+00 37.3 0.00000012 -5655.2047157253 -4.39E-07
43 Broy./Diag. 0.40E+00 37.4 0.00000008 -5655.2047170536 -1.33E-06
*** SCF run converged in 43 steps ***
Electronic density on regular grids: -1999.9999999977 0.0000000023
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003060
Total charge density g-space grids: -0.0000003060
Overlap energy of the core charge distribution: 0.00606574397164
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.64463859068292
Hartree energy: 2128.03584651075653
Exchange-correlation energy: -946.15243617712849
Dispersion energy: -4.09904127479515
Electronic entropic energy: -0.00513053252499
Fermi energy: -0.09955410556163
Total energy: -5655.20471705364344
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.515582 5.515582 -0.031163 0.000000
2 Au 1 5.530541 5.530541 -0.061081 0.000000
3 Au 1 5.521096 5.521096 -0.042192 0.000000
4 Au 1 5.520021 5.520021 -0.040041 0.000000
5 Au 1 5.524301 5.524301 -0.048602 -0.000000
6 Au 1 5.518586 5.518586 -0.037172 0.000000
7 Au 1 5.533665 5.533665 -0.067331 -0.000000
8 Au 1 5.526285 5.526285 -0.052570 0.000000
9 Au 1 5.539309 5.539309 -0.078618 -0.000000
10 Au 1 5.524568 5.524568 -0.049137 0.000000
11 Au 1 5.543560 5.543560 -0.087121 -0.000000
12 Au 1 5.510004 5.510004 -0.020007 -0.000000
13 Au 1 5.514617 5.514617 -0.029234 0.000000
14 Au 1 5.482715 5.482715 0.034570 -0.000000
15 Au 1 5.486382 5.486382 0.027237 -0.000000
16 Au 1 5.502237 5.502237 -0.004474 -0.000000
17 Au 1 5.502078 5.502078 -0.004155 0.000000
18 Au 1 5.519154 5.519154 -0.038307 0.000000
19 Au 1 5.470660 5.470660 0.058679 -0.000000
20 Au 1 5.519777 5.519777 -0.039554 -0.000000
21 Au 1 5.526468 5.526468 -0.052937 0.000000
22 Au 1 5.518592 5.518592 -0.037183 -0.000000
23 Au 1 5.473762 5.473762 0.052475 -0.000000
24 Au 1 5.528918 5.528918 -0.057836 0.000000
25 Au 1 5.458361 5.458361 0.083278 -0.000000
26 Au 1 5.532865 5.532865 -0.065730 -0.000000
27 Au 1 5.435121 5.435121 0.129759 0.000000
28 Au 1 5.542396 5.542396 -0.084793 0.000000
29 Au 1 5.452925 5.452925 0.094151 -0.000000
30 Au 1 5.544836 5.544836 -0.089673 0.000000
31 Au 1 5.423842 5.423842 0.152317 -0.000000
32 Au 1 5.501030 5.501030 -0.002060 0.000000
33 Au 1 5.425000 5.425000 0.150000 -0.000000
34 Au 1 5.542396 5.542396 -0.084792 0.000000
35 Au 1 5.541433 5.541433 -0.082865 -0.000000
36 Au 1 5.523814 5.523814 -0.047628 -0.000000
37 Au 1 5.529489 5.529489 -0.058978 0.000000
38 Au 1 5.505497 5.505497 -0.010995 -0.000000
39 Au 1 5.498438 5.498438 0.003125 0.000000
40 Au 1 5.485534 5.485534 0.028932 -0.000000
41 Au 1 5.492504 5.492504 0.014992 -0.000000
42 Au 1 5.499008 5.499008 0.001983 0.000000
43 Au 1 5.500735 5.500735 -0.001470 -0.000000
44 Au 1 5.532568 5.532568 -0.065136 0.000000
45 Au 1 5.535800 5.535800 -0.071599 -0.000000
46 Au 1 5.527539 5.527539 -0.055077 0.000000
47 Au 1 5.441401 5.441401 0.117197 -0.000000
48 Au 1 5.540727 5.540727 -0.081455 0.000000
49 Au 1 5.461525 5.461525 0.076949 0.000000
50 Au 1 5.537150 5.537150 -0.074300 -0.000000
51 Au 1 5.509847 5.509847 -0.019694 0.000000
52 Au 1 5.549744 5.549744 -0.099487 -0.000000
53 Au 1 5.515474 5.515474 -0.030949 -0.000000
54 Au 1 5.547468 5.547468 -0.094937 -0.000000
55 Au 1 5.454814 5.454814 0.090372 0.000000
56 Au 1 5.534134 5.534134 -0.068269 0.000000
57 Au 1 5.436780 5.436780 0.126441 -0.000000
58 Au 1 5.544515 5.544515 -0.089030 -0.000000
59 Au 1 5.534067 5.534067 -0.068133 0.000000
60 Au 1 5.528698 5.528698 -0.057397 0.000000
61 Au 1 5.519930 5.519930 -0.039860 0.000000
62 Au 1 5.473129 5.473129 0.053742 0.000000
63 Au 1 5.514749 5.514749 -0.029498 0.000000
64 Au 1 5.511741 5.511741 -0.023481 0.000000
65 Au 1 5.496687 5.496687 0.006627 -0.000000
66 Au 1 5.494554 5.494554 0.010892 0.000000
67 Au 1 5.484148 5.484148 0.031704 -0.000000
68 Au 1 5.518233 5.518233 -0.036466 -0.000000
69 Au 1 5.545889 5.545889 -0.091779 -0.000000
70 Au 1 5.525134 5.525134 -0.050268 -0.000000
71 Au 1 5.424014 5.424014 0.151972 0.000000
72 Au 1 5.538436 5.538436 -0.076871 -0.000000
73 Au 1 5.422460 5.422460 0.155081 -0.000000
74 Au 1 5.517355 5.517355 -0.034709 -0.000000
75 Au 1 5.468988 5.468988 0.062023 0.000000
76 Au 1 5.537631 5.537631 -0.075262 -0.000000
77 Au 1 5.431576 5.431576 0.136847 -0.000000
78 Au 1 5.539689 5.539689 -0.079377 -0.000000
79 Au 1 5.460521 5.460521 0.078957 -0.000000
80 Au 1 5.523353 5.523353 -0.046706 -0.000000
81 Au 1 5.460506 5.460506 0.078988 -0.000000
82 Au 1 5.533063 5.533063 -0.066126 0.000000
83 Au 1 5.522789 5.522789 -0.045579 0.000000
84 Au 1 5.521024 5.521024 -0.042048 -0.000000
85 Au 1 5.526727 5.526727 -0.053455 -0.000000
86 Au 1 5.522346 5.522346 -0.044691 0.000000
87 Au 1 5.536549 5.536549 -0.073098 -0.000000
88 Au 1 5.515359 5.515359 -0.030717 -0.000000
89 Au 1 5.514392 5.514392 -0.028784 0.000000
90 Au 1 5.541281 5.541281 -0.082562 -0.000000
91 Au 1 5.527798 5.527798 -0.055597 0.000000
92 Au 1 5.540907 5.540907 -0.081814 -0.000000
93 Au 1 5.529697 5.529697 -0.059394 0.000000
94 Au 1 5.537442 5.537442 -0.074884 -0.000000
95 Au 1 5.523937 5.523937 -0.047873 -0.000000
96 Au 1 5.524768 5.524768 -0.049536 0.000000
97 Au 1 5.492594 5.492594 0.014813 -0.000000
98 Au 1 5.463112 5.463112 0.073776 0.000000
99 Au 1 5.464938 5.464938 0.070125 -0.000000
100 Au 1 5.496531 5.496531 0.006938 0.000000
101 Au 1 5.492871 5.492871 0.014258 0.000000
102 Au 1 5.469422 5.469422 0.061156 -0.000000
103 Au 1 5.474453 5.474453 0.051095 0.000000
104 Au 1 5.437382 5.437382 0.125235 0.000000
105 Au 1 5.470688 5.470688 0.058624 0.000000
106 Au 1 5.435526 5.435526 0.128947 -0.000000
107 Au 1 5.505448 5.505448 -0.010897 -0.000000
108 Au 1 5.457413 5.457413 0.085175 0.000000
109 Au 1 5.461865 5.461865 0.076270 -0.000000
110 Au 1 5.474502 5.474502 0.050995 0.000000
111 Au 1 5.439738 5.439738 0.120523 -0.000000
112 Au 1 5.447296 5.447296 0.105408 0.000000
113 Au 1 5.443081 5.443081 0.113837 0.000000
114 Au 1 5.440903 5.440903 0.118194 0.000000
115 Au 1 5.469565 5.469565 0.060870 -0.000000
116 Au 1 5.465268 5.465268 0.069464 -0.000000
117 Au 1 5.468630 5.468630 0.062739 0.000000
118 Au 1 5.509604 5.509604 -0.019208 0.000000
119 Au 1 5.437162 5.437162 0.125676 -0.000000
120 Au 1 5.473940 5.473940 0.052120 0.000000
121 Au 1 5.438909 5.438909 0.122182 0.000000
122 Au 1 5.478789 5.478789 0.042422 0.000000
123 Au 1 5.473921 5.473921 0.052158 -0.000000
124 Au 1 5.496788 5.496788 0.006425 0.000000
125 Au 1 5.489504 5.489504 0.020993 -0.000000
126 Au 1 5.452103 5.452103 0.095795 -0.000000
127 Au 1 5.447485 5.447485 0.105031 -0.000000
128 Au 1 5.480242 5.480242 0.039515 -0.000000
129 Au 1 5.504427 5.504427 -0.008854 -0.000000
130 Au 1 5.491458 5.491458 0.017083 -0.000000
131 Au 1 5.485999 5.485999 0.028002 -0.000000
132 Au 1 5.493937 5.493937 0.012127 0.000000
133 Au 1 5.502012 5.502012 -0.004023 -0.000000
134 Au 1 5.528358 5.528358 -0.056717 0.000000
135 Au 1 5.520143 5.520143 -0.040286 0.000000
136 Au 1 5.510870 5.510870 -0.021740 -0.000000
137 Au 1 5.531164 5.531164 -0.062327 0.000000
138 Au 1 5.499873 5.499873 0.000253 0.000000
139 Au 1 5.553090 5.553090 -0.106180 -0.000000
140 Au 1 5.485463 5.485463 0.029075 0.000000
141 Au 1 5.492540 5.492540 0.014921 -0.000000
142 Au 1 5.528591 5.528591 -0.057181 0.000000
143 Au 1 5.503899 5.503899 -0.007798 -0.000000
144 Au 1 5.515377 5.515377 -0.030754 0.000000
145 Au 1 5.523491 5.523491 -0.046983 0.000000
146 Au 1 5.499845 5.499845 0.000311 -0.000000
147 Au 1 5.534304 5.534304 -0.068608 -0.000000
148 Au 1 5.490533 5.490533 0.018934 -0.000000
149 Au 1 5.488424 5.488424 0.023151 0.000000
150 Au 1 5.539674 5.539674 -0.079348 -0.000000
151 Au 1 5.502103 5.502103 -0.004206 -0.000000
152 Au 1 5.518589 5.518589 -0.037177 0.000000
153 Au 1 5.515922 5.515922 -0.031845 0.000000
154 Au 1 5.510832 5.510832 -0.021663 -0.000000
155 Au 1 5.529962 5.529962 -0.059923 0.000000
156 Au 1 5.501406 5.501406 -0.002813 0.000000
157 Au 1 5.499861 5.499861 0.000278 -0.000000
158 Au 1 5.493936 5.493936 0.012129 -0.000000
159 Au 1 5.503364 5.503364 -0.006727 -0.000000
160 Au 1 5.514492 5.514492 -0.028984 0.000000
161 C 2 1.995685 1.995685 0.008631 -0.000000
162 C 2 1.993387 1.993387 0.013226 0.000000
163 C 2 1.998866 1.998866 0.002269 0.000000
164 C 2 1.999317 1.999317 0.001366 0.000000
165 C 2 1.998358 1.998358 0.003283 -0.000000
166 C 2 1.998738 1.998738 0.002525 0.000000
167 C 2 1.991451 1.991451 0.017098 0.000000
168 C 2 1.997136 1.997136 0.005729 -0.000000
169 C 2 1.999173 1.999173 0.001655 0.000000
170 C 2 2.001184 2.001184 -0.002368 0.000000
171 C 2 1.993914 1.993914 0.012173 -0.000000
172 C 2 1.997568 1.997568 0.004864 -0.000000
173 C 2 2.000411 2.000411 -0.000823 -0.000000
174 C 2 2.002183 2.002183 -0.004366 -0.000000
175 C 2 2.001586 2.001586 -0.003171 -0.000000
176 C 2 2.000675 2.000675 -0.001350 0.000000
177 C 2 1.996781 1.996781 0.006437 -0.000000
178 C 2 1.992577 1.992577 0.014846 0.000000
179 C 2 2.004784 2.004784 -0.009569 -0.000000
180 C 2 1.991516 1.991516 0.016968 0.000000
181 C 2 1.986262 1.986262 0.027477 0.000000
182 C 2 1.995512 1.995512 0.008975 0.000000
183 C 2 1.998786 1.998786 0.002428 0.000000
184 C 2 1.994802 1.994802 0.010396 0.000000
185 C 2 1.998163 1.998163 0.003674 0.000000
186 C 2 2.000571 2.000571 -0.001143 -0.000000
187 C 2 2.005124 2.005124 -0.010249 -0.000000
188 C 2 2.003785 2.003785 -0.007571 0.000000
189 C 2 2.000736 2.000736 -0.001471 0.000000
190 C 2 1.996428 1.996428 0.007144 0.000000
191 C 2 2.034655 2.034655 -0.069311 0.000000
192 C 2 1.980320 1.980320 0.039359 -0.000000
193 C 2 1.993452 1.993452 0.013096 -0.000000
194 C 2 1.997844 1.997844 0.004313 -0.000000
195 C 2 2.001098 2.001098 -0.002196 -0.000000
196 C 2 2.002588 2.002588 -0.005177 0.000000
197 C 2 1.999611 1.999611 0.000779 -0.000000
198 C 2 2.002988 2.002988 -0.005976 0.000000
199 C 2 1.992184 1.992184 0.015632 -0.000000
200 C 2 1.996853 1.996853 0.006294 -0.000000
201 C 2 1.998587 1.998587 0.002825 0.000000
202 C 2 1.996307 1.996307 0.007386 0.000000
203 C 2 1.995705 1.995705 0.008590 -0.000000
204 C 2 1.986959 1.986959 0.026082 0.000000
205 C 2 1.996093 1.996093 0.007814 0.000000
206 C 2 2.001412 2.001412 -0.002824 0.000000
207 C 2 2.002365 2.002365 -0.004730 -0.000000
208 C 2 2.003568 2.003568 -0.007136 0.000000
209 C 2 1.998675 1.998675 0.002650 -0.000000
210 C 2 2.000420 2.000420 -0.000840 0.000000
211 C 2 1.992604 1.992604 0.014792 -0.000000
212 C 2 1.995208 1.995208 0.009584 -0.000000
213 C 2 2.000118 2.000118 -0.000236 -0.000000
214 C 2 2.000164 2.000164 -0.000327 0.000000
215 C 2 1.995280 1.995280 0.009440 0.000000
216 C 2 1.999085 1.999085 0.001830 -0.000000
217 C 2 1.999782 1.999782 0.000435 -0.000000
218 C 2 1.998430 1.998430 0.003141 0.000000
219 C 2 1.993589 1.993589 0.012821 -0.000000
220 C 2 1.997832 1.997832 0.004336 0.000000
# Total charge and spin 1000.000000 1000.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 0.000 -0.030
2 Au 1 11.000 5.509 5.509 -0.000 -0.018
3 Au 1 11.000 5.511 5.511 0.000 -0.022
4 Au 1 11.000 5.517 5.517 -0.000 -0.033
5 Au 1 11.000 5.508 5.508 -0.000 -0.016
6 Au 1 11.000 5.503 5.503 -0.000 -0.006
7 Au 1 11.000 5.514 5.514 -0.000 -0.029
8 Au 1 11.000 5.504 5.504 0.000 -0.008
9 Au 1 11.000 5.513 5.513 -0.000 -0.026
10 Au 1 11.000 5.500 5.500 0.000 0.001
11 Au 1 11.000 5.508 5.508 -0.000 -0.017
12 Au 1 11.000 5.508 5.508 0.000 -0.016
13 Au 1 11.000 5.514 5.514 -0.000 -0.028
14 Au 1 11.000 5.496 5.496 -0.000 0.008
15 Au 1 11.000 5.497 5.497 -0.000 0.007
16 Au 1 11.000 5.503 5.503 -0.000 -0.006
17 Au 1 11.000 5.499 5.499 0.000 0.003
18 Au 1 11.000 5.500 5.500 0.000 0.001
19 Au 1 11.000 5.493 5.493 -0.000 0.014
20 Au 1 11.000 5.509 5.509 0.000 -0.019
21 Au 1 11.000 5.512 5.512 0.000 -0.024
22 Au 1 11.000 5.502 5.502 -0.000 -0.003
23 Au 1 11.000 5.479 5.479 -0.000 0.042
24 Au 1 11.000 5.520 5.520 -0.000 -0.039
25 Au 1 11.000 5.484 5.484 0.000 0.031
26 Au 1 11.000 5.517 5.517 -0.000 -0.035
27 Au 1 11.000 5.484 5.484 0.000 0.032
28 Au 1 11.000 5.615 5.615 0.000 -0.230
29 Au 1 11.000 5.490 5.490 0.000 0.019
30 Au 1 11.000 5.522 5.522 0.000 -0.045
31 Au 1 11.000 5.482 5.482 -0.000 0.035
32 Au 1 11.000 5.576 5.576 0.000 -0.153
33 Au 1 11.000 5.483 5.483 -0.000 0.034
34 Au 1 11.000 5.509 5.509 -0.000 -0.018
35 Au 1 11.000 5.508 5.508 -0.000 -0.015
36 Au 1 11.000 5.500 5.500 0.000 -0.000
37 Au 1 11.000 5.509 5.509 -0.000 -0.018
38 Au 1 11.000 5.500 5.500 0.000 0.001
39 Au 1 11.000 5.504 5.504 0.000 -0.007
40 Au 1 11.000 5.504 5.504 -0.000 -0.009
41 Au 1 11.000 5.505 5.505 0.000 -0.009
42 Au 1 11.000 5.503 5.503 -0.000 -0.006
43 Au 1 11.000 5.499 5.499 -0.000 0.002
44 Au 1 11.000 5.509 5.509 -0.000 -0.018
45 Au 1 11.000 5.511 5.511 -0.000 -0.023
46 Au 1 11.000 5.505 5.505 -0.000 -0.010
47 Au 1 11.000 5.485 5.485 -0.000 0.030
48 Au 1 11.000 5.537 5.537 -0.000 -0.075
49 Au 1 11.000 5.492 5.492 -0.000 0.017
50 Au 1 11.000 5.618 5.618 0.000 -0.236
51 Au 1 11.000 5.496 5.496 0.000 0.008
52 Au 1 11.000 5.673 5.673 0.000 -0.346
53 Au 1 11.000 5.495 5.495 0.000 0.009
54 Au 1 11.000 5.616 5.616 0.000 -0.232
55 Au 1 11.000 5.490 5.490 -0.000 0.021
56 Au 1 11.000 5.594 5.594 0.000 -0.188
57 Au 1 11.000 5.484 5.484 0.000 0.033
58 Au 1 11.000 5.525 5.525 -0.000 -0.050
59 Au 1 11.000 5.513 5.513 -0.000 -0.026
60 Au 1 11.000 5.504 5.504 0.000 -0.009
61 Au 1 11.000 5.510 5.510 0.000 -0.020
62 Au 1 11.000 5.493 5.493 0.000 0.014
63 Au 1 11.000 5.500 5.500 0.000 -0.000
64 Au 1 11.000 5.499 5.499 0.000 0.002
65 Au 1 11.000 5.503 5.503 0.000 -0.005
66 Au 1 11.000 5.497 5.497 0.000 0.007
67 Au 1 11.000 5.497 5.497 -0.000 0.006
68 Au 1 11.000 5.514 5.514 -0.000 -0.027
69 Au 1 11.000 5.508 5.508 0.000 -0.017
70 Au 1 11.000 5.500 5.500 0.000 0.001
71 Au 1 11.000 5.483 5.483 -0.000 0.034
72 Au 1 11.000 5.511 5.511 0.000 -0.021
73 Au 1 11.000 5.483 5.483 0.000 0.033
74 Au 1 11.000 5.590 5.590 0.000 -0.181
75 Au 1 11.000 5.491 5.491 -0.000 0.017
76 Au 1 11.000 5.541 5.541 -0.000 -0.082
77 Au 1 11.000 5.485 5.485 0.000 0.029
78 Au 1 11.000 5.607 5.607 -0.000 -0.215
79 Au 1 11.000 5.484 5.484 0.000 0.033
80 Au 1 11.000 5.521 5.521 0.000 -0.043
81 Au 1 11.000 5.480 5.480 0.000 0.040
82 Au 1 11.000 5.520 5.520 0.000 -0.040
83 Au 1 11.000 5.513 5.513 0.000 -0.026
84 Au 1 11.000 5.503 5.503 -0.000 -0.006
85 Au 1 11.000 5.515 5.515 -0.000 -0.030
86 Au 1 11.000 5.508 5.508 -0.000 -0.015
87 Au 1 11.000 5.507 5.507 0.000 -0.014
88 Au 1 11.000 5.512 5.512 -0.000 -0.024
89 Au 1 11.000 5.510 5.510 0.000 -0.020
90 Au 1 11.000 5.510 5.510 -0.000 -0.020
91 Au 1 11.000 5.500 5.500 -0.000 0.000
92 Au 1 11.000 5.517 5.517 0.000 -0.033
93 Au 1 11.000 5.504 5.504 0.000 -0.009
94 Au 1 11.000 5.517 5.517 -0.000 -0.034
95 Au 1 11.000 5.502 5.502 0.000 -0.005
96 Au 1 11.000 5.508 5.508 -0.000 -0.015
97 Au 1 11.000 5.510 5.510 -0.000 -0.019
98 Au 1 11.000 5.508 5.508 -0.000 -0.015
99 Au 1 11.000 5.507 5.507 0.000 -0.014
100 Au 1 11.000 5.520 5.520 -0.000 -0.039
101 Au 1 11.000 5.510 5.510 -0.000 -0.020
102 Au 1 11.000 5.488 5.488 0.000 0.024
103 Au 1 11.000 5.487 5.487 0.000 0.026
104 Au 1 11.000 5.492 5.492 0.000 0.016
105 Au 1 11.000 5.489 5.489 -0.000 0.022
106 Au 1 11.000 5.489 5.489 -0.000 0.022
107 Au 1 11.000 5.485 5.485 0.000 0.030
108 Au 1 11.000 5.507 5.507 0.000 -0.013
109 Au 1 11.000 5.508 5.508 0.000 -0.016
110 Au 1 11.000 5.489 5.489 0.000 0.023
111 Au 1 11.000 5.491 5.491 -0.000 0.019
112 Au 1 11.000 5.494 5.494 0.000 0.012
113 Au 1 11.000 5.496 5.496 0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.020
115 Au 1 11.000 5.489 5.489 -0.000 0.022
116 Au 1 11.000 5.507 5.507 -0.000 -0.013
117 Au 1 11.000 5.506 5.506 0.000 -0.012
118 Au 1 11.000 5.484 5.484 0.000 0.033
119 Au 1 11.000 5.489 5.489 0.000 0.021
120 Au 1 11.000 5.488 5.488 0.000 0.024
121 Au 1 11.000 5.492 5.492 0.000 0.016
122 Au 1 11.000 5.487 5.487 -0.000 0.027
123 Au 1 11.000 5.488 5.488 -0.000 0.024
124 Au 1 11.000 5.509 5.509 -0.000 -0.018
125 Au 1 11.000 5.522 5.522 -0.000 -0.044
126 Au 1 11.000 5.507 5.507 -0.000 -0.014
127 Au 1 11.000 5.510 5.510 -0.000 -0.020
128 Au 1 11.000 5.511 5.511 -0.000 -0.022
129 Au 1 11.000 5.500 5.500 0.000 0.001
130 Au 1 11.000 5.500 5.500 -0.000 0.001
131 Au 1 11.000 5.500 5.500 -0.000 -0.001
132 Au 1 11.000 5.506 5.506 0.000 -0.012
133 Au 1 11.000 5.500 5.500 0.000 0.001
134 Au 1 11.000 5.488 5.488 0.000 0.025
135 Au 1 11.000 5.486 5.486 -0.000 0.028
136 Au 1 11.000 5.496 5.496 0.000 0.008
137 Au 1 11.000 5.487 5.487 0.000 0.026
138 Au 1 11.000 5.490 5.490 -0.000 0.020
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.501 5.501 0.000 -0.002
141 Au 1 11.000 5.502 5.502 0.000 -0.003
142 Au 1 11.000 5.487 5.487 0.000 0.025
143 Au 1 11.000 5.497 5.497 0.000 0.007
144 Au 1 11.000 5.505 5.505 0.000 -0.010
145 Au 1 11.000 5.504 5.504 0.000 -0.009
146 Au 1 11.000 5.495 5.495 -0.000 0.010
147 Au 1 11.000 5.487 5.487 0.000 0.026
148 Au 1 11.000 5.501 5.501 0.000 -0.002
149 Au 1 11.000 5.500 5.500 -0.000 -0.000
150 Au 1 11.000 5.482 5.482 -0.000 0.036
151 Au 1 11.000 5.492 5.492 -0.000 0.015
152 Au 1 11.000 5.488 5.488 0.000 0.024
153 Au 1 11.000 5.498 5.498 0.000 0.004
154 Au 1 11.000 5.487 5.487 -0.000 0.026
155 Au 1 11.000 5.488 5.488 -0.000 0.025
156 Au 1 11.000 5.499 5.499 0.000 0.002
157 Au 1 11.000 5.505 5.505 -0.000 -0.010
158 Au 1 11.000 5.500 5.500 0.000 -0.001
159 Au 1 11.000 5.502 5.502 0.000 -0.004
160 Au 1 11.000 5.501 5.501 -0.000 -0.001
161 C 2 4.000 1.995 1.995 -0.000 0.011
162 C 2 4.000 1.994 1.994 0.000 0.012
163 C 2 4.000 2.000 2.000 -0.000 0.000
164 C 2 4.000 2.000 2.000 -0.000 0.000
165 C 2 4.000 1.999 1.999 0.000 0.001
166 C 2 4.000 2.000 2.000 0.000 0.001
167 C 2 4.000 1.970 1.970 0.000 0.061
168 C 2 4.000 1.974 1.974 0.000 0.052
169 C 2 4.000 1.999 1.999 -0.000 0.001
170 C 2 4.000 2.001 2.001 0.000 -0.001
171 C 2 4.000 1.986 1.986 -0.000 0.028
172 C 2 4.000 1.999 1.999 0.000 0.002
173 C 2 4.000 2.001 2.001 0.000 -0.001
174 C 2 4.000 2.000 2.000 -0.000 0.000
175 C 2 4.000 2.000 2.000 0.000 -0.001
176 C 2 4.000 2.000 2.000 0.000 -0.001
177 C 2 4.000 1.998 1.998 -0.000 0.004
178 C 2 4.000 1.985 1.985 0.000 0.031
179 C 2 4.000 1.914 1.914 0.000 0.172
180 C 2 4.000 1.923 1.923 -0.000 0.155
181 C 2 4.000 1.899 1.899 -0.000 0.202
182 C 2 4.000 1.950 1.950 0.000 0.101
183 C 2 4.000 1.919 1.919 0.000 0.162
184 C 2 4.000 1.973 1.973 0.000 0.053
185 C 2 4.000 1.999 1.999 0.000 0.002
186 C 2 4.000 2.000 2.000 -0.000 -0.000
187 C 2 4.000 1.994 1.994 0.000 0.012
188 C 2 4.000 1.995 1.995 0.000 0.010
189 C 2 4.000 2.000 2.000 -0.000 -0.001
190 C 2 4.000 1.998 1.998 -0.000 0.004
191 C 2 4.000 1.863 1.863 0.000 0.274
192 C 2 4.000 1.915 1.915 -0.000 0.171
193 C 2 4.000 1.988 1.988 0.000 0.024
194 C 2 4.000 1.999 1.999 -0.000 0.003
195 C 2 4.000 2.000 2.000 -0.000 -0.000
196 C 2 4.000 1.996 1.996 0.000 0.008
197 C 2 4.000 2.000 2.000 -0.000 -0.000
198 C 2 4.000 1.997 1.997 0.000 0.005
199 C 2 4.000 1.978 1.978 -0.000 0.045
200 C 2 4.000 1.998 1.998 0.000 0.004
201 C 2 4.000 1.941 1.941 0.000 0.117
202 C 2 4.000 1.987 1.987 0.000 0.027
203 C 2 4.000 1.966 1.966 -0.000 0.068
204 C 2 4.000 1.934 1.934 0.000 0.131
205 C 2 4.000 1.998 1.998 0.000 0.004
206 C 2 4.000 2.001 2.001 0.000 -0.001
207 C 2 4.000 1.999 1.999 0.000 0.002
208 C 2 4.000 1.998 1.998 0.000 0.003
209 C 2 4.000 1.999 1.999 0.000 0.001
210 C 2 4.000 2.001 2.001 0.000 -0.001
211 C 2 4.000 1.964 1.964 0.000 0.071
212 C 2 4.000 1.996 1.996 -0.000 0.008
213 C 2 4.000 2.001 2.001 0.000 -0.001
214 C 2 4.000 2.001 2.001 0.000 -0.002
215 C 2 4.000 1.997 1.997 0.000 0.007
216 C 2 4.000 2.000 2.000 0.000 0.000
217 C 2 4.000 2.000 2.000 0.000 0.000
218 C 2 4.000 1.999 1.999 0.000 0.002
219 C 2 4.000 1.993 1.993 -0.000 0.013
220 C 2 4.000 1.999 1.999 0.000 0.002
Total Charge 0.016
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.204718585394403
-------- Informations at step = 15 ------------
Optimization Method = BFGS
Total Energy = -5655.2047185854
Real energy change = -0.0024877294
Predicted change in energy = -0.0018871704
Scaling factor = 0.5899106337
Step size = 0.1120566708
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1618.844
Convergence check :
Max. step size = 0.1120566708
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0146130894
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0041242719
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0008134024
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 16
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.3 0.00930789 -5655.1959244383 -5.66E+03
2 Broy./Diag. 0.40E+00 34.6 0.00503589 -5655.3164283109 -1.21E-01
3 Broy./Diag. 0.40E+00 35.3 0.00439599 -5655.3180847660 -1.66E-03
4 Broy./Diag. 0.40E+00 35.0 0.00296298 -5655.1964034341 1.22E-01
5 Broy./Diag. 0.40E+00 35.4 0.00127584 -5655.2149997745 -1.86E-02
6 Broy./Diag. 0.40E+00 35.5 0.00048834 -5655.2218487066 -6.85E-03
7 Broy./Diag. 0.40E+00 35.8 0.00027482 -5655.2070928167 1.48E-02
8 Broy./Diag. 0.40E+00 36.1 0.00016901 -5655.2106915081 -3.60E-03
9 Broy./Diag. 0.40E+00 36.5 0.00006813 -5655.2114818830 -7.90E-04
10 Broy./Diag. 0.40E+00 36.9 0.00005152 -5655.2097699659 1.71E-03
11 Broy./Diag. 0.40E+00 36.9 0.00004218 -5655.2096318985 1.38E-04
12 Broy./Diag. 0.40E+00 36.9 0.00004346 -5655.2086831929 9.49E-04
13 Broy./Diag. 0.40E+00 36.9 0.00002280 -5655.2081532020 5.30E-04
14 Broy./Diag. 0.40E+00 37.0 0.00000835 -5655.2081335930 1.96E-05
15 Broy./Diag. 0.40E+00 37.0 0.00000816 -5655.2077191326 4.14E-04
16 Broy./Diag. 0.40E+00 37.0 0.00000778 -5655.2079351810 -2.16E-04
17 Broy./Diag. 0.40E+00 37.1 0.00000748 -5655.2076686242 2.67E-04
18 Broy./Diag. 0.40E+00 37.1 0.00000684 -5655.2075716757 9.69E-05
19 Broy./Diag. 0.40E+00 37.1 0.00000530 -5655.2076787884 -1.07E-04
20 Broy./Diag. 0.40E+00 37.1 0.00000394 -5655.2075925431 8.62E-05
21 Broy./Diag. 0.40E+00 37.1 0.00000296 -5655.2076424122 -4.99E-05
22 Broy./Diag. 0.40E+00 37.2 0.00000271 -5655.2076362848 6.13E-06
23 Broy./Diag. 0.40E+00 37.1 0.00000232 -5655.2076188434 1.74E-05
24 Broy./Diag. 0.40E+00 37.1 0.00000125 -5655.2076164087 2.43E-06
25 Broy./Diag. 0.40E+00 37.1 0.00000054 -5655.2075918796 2.45E-05
26 Broy./Diag. 0.40E+00 37.1 0.00000080 -5655.2075950767 -3.20E-06
27 Broy./Diag. 0.40E+00 37.1 0.00000081 -5655.2075815693 1.35E-05
28 Broy./Diag. 0.40E+00 37.1 0.00000071 -5655.2075873489 -5.78E-06
29 Broy./Diag. 0.40E+00 37.1 0.00000063 -5655.2075926730 -5.32E-06
30 Broy./Diag. 0.40E+00 37.1 0.00000050 -5655.2075842501 8.42E-06
31 Broy./Diag. 0.40E+00 37.1 0.00000042 -5655.2075880301 -3.78E-06
32 Broy./Diag. 0.40E+00 37.0 0.00000028 -5655.2075864922 1.54E-06
33 Broy./Diag. 0.40E+00 37.1 0.00000041 -5655.2075847631 1.73E-06
34 Broy./Diag. 0.40E+00 37.1 0.00000027 -5655.2075863982 -1.64E-06
35 Broy./Diag. 0.40E+00 37.0 0.00000011 -5655.2075872904 -8.92E-07
36 Broy./Diag. 0.40E+00 37.1 0.00000011 -5655.2075884481 -1.16E-06
37 Broy./Diag. 0.40E+00 37.1 0.00000013 -5655.2075890008 -5.53E-07
38 Broy./Diag. 0.40E+00 37.2 0.00000011 -5655.2075902451 -1.24E-06
39 Broy./Diag. 0.40E+00 37.1 0.00000008 -5655.2075907470 -5.02E-07
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -1999.9999999977 0.0000000023
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003060
Total charge density g-space grids: -0.0000003060
Overlap energy of the core charge distribution: 0.00606570185052
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.63365842101803
Hartree energy: 2128.05216458665564
Exchange-correlation energy: -946.15848039574905
Dispersion energy: -4.10110357443811
Electronic entropic energy: -0.00523557118282
Fermi energy: -0.09947712340472
Total energy: -5655.20759074703165
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.514342 5.514342 -0.028685 0.000000
2 Au 1 5.528291 5.528291 -0.056581 -0.000000
3 Au 1 5.518054 5.518054 -0.036107 -0.000000
4 Au 1 5.519290 5.519290 -0.038581 -0.000000
5 Au 1 5.522966 5.522966 -0.045933 -0.000000
6 Au 1 5.517724 5.517724 -0.035448 -0.000000
7 Au 1 5.535989 5.535989 -0.071978 -0.000000
8 Au 1 5.525112 5.525112 -0.050224 0.000000
9 Au 1 5.541151 5.541151 -0.082302 0.000000
10 Au 1 5.523556 5.523556 -0.047112 -0.000000
11 Au 1 5.544457 5.544457 -0.088915 0.000000
12 Au 1 5.509728 5.509728 -0.019456 0.000000
13 Au 1 5.513773 5.513773 -0.027546 0.000000
14 Au 1 5.481645 5.481645 0.036709 -0.000000
15 Au 1 5.484975 5.484975 0.030050 0.000000
16 Au 1 5.501491 5.501491 -0.002982 -0.000000
17 Au 1 5.501571 5.501571 -0.003143 0.000000
18 Au 1 5.519425 5.519425 -0.038850 -0.000000
19 Au 1 5.471149 5.471149 0.057702 0.000000
20 Au 1 5.516906 5.516906 -0.033811 0.000000
21 Au 1 5.527453 5.527453 -0.054906 -0.000000
22 Au 1 5.518420 5.518420 -0.036841 0.000000
23 Au 1 5.475198 5.475198 0.049604 0.000000
24 Au 1 5.529486 5.529486 -0.058973 -0.000000
25 Au 1 5.457304 5.457304 0.085392 -0.000000
26 Au 1 5.533795 5.533795 -0.067589 -0.000000
27 Au 1 5.435337 5.435337 0.129326 -0.000000
28 Au 1 5.543114 5.543114 -0.086229 0.000000
29 Au 1 5.452666 5.452666 0.094668 -0.000000
30 Au 1 5.545868 5.545868 -0.091735 0.000000
31 Au 1 5.422989 5.422989 0.154022 -0.000000
32 Au 1 5.498460 5.498460 0.003080 0.000000
33 Au 1 5.423806 5.423806 0.152388 -0.000000
34 Au 1 5.543473 5.543473 -0.086947 -0.000000
35 Au 1 5.542240 5.542240 -0.084480 -0.000000
36 Au 1 5.523141 5.523141 -0.046282 0.000000
37 Au 1 5.526715 5.526715 -0.053430 0.000000
38 Au 1 5.506623 5.506623 -0.013247 0.000000
39 Au 1 5.497491 5.497491 0.005018 0.000000
40 Au 1 5.487275 5.487275 0.025450 0.000000
41 Au 1 5.494345 5.494345 0.011309 -0.000000
42 Au 1 5.499031 5.499031 0.001937 0.000000
43 Au 1 5.500705 5.500705 -0.001411 0.000000
44 Au 1 5.530835 5.530835 -0.061670 -0.000000
45 Au 1 5.537270 5.537270 -0.074540 -0.000000
46 Au 1 5.526502 5.526502 -0.053004 0.000000
47 Au 1 5.441735 5.441735 0.116529 0.000000
48 Au 1 5.541753 5.541753 -0.083506 0.000000
49 Au 1 5.459897 5.459897 0.080206 0.000000
50 Au 1 5.538808 5.538808 -0.077616 -0.000000
51 Au 1 5.509490 5.509490 -0.018979 0.000000
52 Au 1 5.548399 5.548399 -0.096798 -0.000000
53 Au 1 5.515239 5.515239 -0.030478 0.000000
54 Au 1 5.547315 5.547315 -0.094631 -0.000000
55 Au 1 5.453385 5.453385 0.093230 0.000000
56 Au 1 5.533985 5.533985 -0.067970 -0.000000
57 Au 1 5.435567 5.435567 0.128867 -0.000000
58 Au 1 5.546695 5.546695 -0.093390 -0.000000
59 Au 1 5.535153 5.535153 -0.070306 -0.000000
60 Au 1 5.528051 5.528051 -0.056102 -0.000000
61 Au 1 5.517981 5.517981 -0.035962 -0.000000
62 Au 1 5.474480 5.474480 0.051041 -0.000000
63 Au 1 5.516529 5.516529 -0.033059 -0.000000
64 Au 1 5.512102 5.512102 -0.024205 -0.000000
65 Au 1 5.496708 5.496708 0.006583 0.000000
66 Au 1 5.494183 5.494183 0.011634 -0.000000
67 Au 1 5.483760 5.483760 0.032480 -0.000000
68 Au 1 5.516549 5.516549 -0.033099 0.000000
69 Au 1 5.547428 5.547428 -0.094856 0.000000
70 Au 1 5.524656 5.524656 -0.049312 0.000000
71 Au 1 5.420074 5.420074 0.159853 -0.000000
72 Au 1 5.539897 5.539897 -0.079793 0.000000
73 Au 1 5.420095 5.420095 0.159810 0.000000
74 Au 1 5.516073 5.516073 -0.032145 0.000000
75 Au 1 5.467707 5.467707 0.064586 -0.000000
76 Au 1 5.539120 5.539120 -0.078240 0.000000
77 Au 1 5.429733 5.429733 0.140534 0.000000
78 Au 1 5.541431 5.541431 -0.082862 0.000000
79 Au 1 5.459561 5.459561 0.080877 0.000000
80 Au 1 5.524335 5.524335 -0.048670 0.000000
81 Au 1 5.459848 5.459848 0.080304 0.000000
82 Au 1 5.533640 5.533640 -0.067280 0.000000
83 Au 1 5.524270 5.524270 -0.048540 -0.000000
84 Au 1 5.520928 5.520928 -0.041856 -0.000000
85 Au 1 5.526729 5.526729 -0.053457 0.000000
86 Au 1 5.521218 5.521218 -0.042436 -0.000000
87 Au 1 5.535622 5.535622 -0.071243 0.000000
88 Au 1 5.514994 5.514994 -0.029988 0.000000
89 Au 1 5.514178 5.514178 -0.028356 -0.000000
90 Au 1 5.542634 5.542634 -0.085269 -0.000000
91 Au 1 5.528026 5.528026 -0.056053 -0.000000
92 Au 1 5.542317 5.542317 -0.084633 0.000000
93 Au 1 5.529406 5.529406 -0.058812 -0.000000
94 Au 1 5.539222 5.539222 -0.078444 -0.000000
95 Au 1 5.523796 5.523796 -0.047592 -0.000000
96 Au 1 5.523002 5.523002 -0.046005 -0.000000
97 Au 1 5.493186 5.493186 0.013629 -0.000000
98 Au 1 5.463907 5.463907 0.072186 0.000000
99 Au 1 5.465670 5.465670 0.068659 -0.000000
100 Au 1 5.496685 5.496685 0.006630 -0.000000
101 Au 1 5.493338 5.493338 0.013324 0.000000
102 Au 1 5.470434 5.470434 0.059132 0.000000
103 Au 1 5.475133 5.475133 0.049734 -0.000000
104 Au 1 5.437412 5.437412 0.125176 0.000000
105 Au 1 5.471772 5.471772 0.056456 0.000000
106 Au 1 5.435734 5.435734 0.128532 0.000000
107 Au 1 5.507203 5.507203 -0.014405 -0.000000
108 Au 1 5.457592 5.457592 0.084816 0.000000
109 Au 1 5.462515 5.462515 0.074970 -0.000000
110 Au 1 5.475186 5.475186 0.049627 0.000000
111 Au 1 5.439985 5.439985 0.120030 -0.000000
112 Au 1 5.446963 5.446963 0.106075 0.000000
113 Au 1 5.443303 5.443303 0.113394 -0.000000
114 Au 1 5.440534 5.440534 0.118931 -0.000000
115 Au 1 5.471005 5.471005 0.057990 -0.000000
116 Au 1 5.465656 5.465656 0.068689 -0.000000
117 Au 1 5.469357 5.469357 0.061285 0.000000
118 Au 1 5.509961 5.509961 -0.019922 -0.000000
119 Au 1 5.437516 5.437516 0.124968 0.000000
120 Au 1 5.474188 5.474188 0.051624 -0.000000
121 Au 1 5.438880 5.438880 0.122240 -0.000000
122 Au 1 5.479154 5.479154 0.041692 0.000000
123 Au 1 5.475720 5.475720 0.048561 -0.000000
124 Au 1 5.497627 5.497627 0.004746 0.000000
125 Au 1 5.489359 5.489359 0.021281 0.000000
126 Au 1 5.452569 5.452569 0.094862 0.000000
127 Au 1 5.447670 5.447670 0.104660 -0.000000
128 Au 1 5.480737 5.480737 0.038526 -0.000000
129 Au 1 5.504444 5.504444 -0.008888 0.000000
130 Au 1 5.492092 5.492092 0.015815 0.000000
131 Au 1 5.486541 5.486541 0.026919 -0.000000
132 Au 1 5.494554 5.494554 0.010891 0.000000
133 Au 1 5.502232 5.502232 -0.004465 0.000000
134 Au 1 5.527980 5.527980 -0.055961 0.000000
135 Au 1 5.520104 5.520104 -0.040207 0.000000
136 Au 1 5.510697 5.510697 -0.021394 -0.000000
137 Au 1 5.531089 5.531089 -0.062178 -0.000000
138 Au 1 5.499821 5.499821 0.000358 -0.000000
139 Au 1 5.553060 5.553060 -0.106120 0.000000
140 Au 1 5.485782 5.485782 0.028437 -0.000000
141 Au 1 5.493147 5.493147 0.013706 0.000000
142 Au 1 5.528376 5.528376 -0.056751 -0.000000
143 Au 1 5.503900 5.503900 -0.007799 0.000000
144 Au 1 5.514722 5.514722 -0.029445 0.000000
145 Au 1 5.523167 5.523167 -0.046335 -0.000000
146 Au 1 5.499596 5.499596 0.000808 0.000000
147 Au 1 5.534094 5.534094 -0.068188 0.000000
148 Au 1 5.491234 5.491234 0.017533 0.000000
149 Au 1 5.488692 5.488692 0.022615 0.000000
150 Au 1 5.539357 5.539357 -0.078715 -0.000000
151 Au 1 5.501765 5.501765 -0.003531 -0.000000
152 Au 1 5.518403 5.518403 -0.036807 -0.000000
153 Au 1 5.515642 5.515642 -0.031284 0.000000
154 Au 1 5.510664 5.510664 -0.021329 0.000000
155 Au 1 5.529504 5.529504 -0.059008 -0.000000
156 Au 1 5.501621 5.501621 -0.003242 0.000000
157 Au 1 5.499889 5.499889 0.000222 0.000000
158 Au 1 5.494127 5.494127 0.011746 0.000000
159 Au 1 5.503833 5.503833 -0.007667 -0.000000
160 Au 1 5.514360 5.514360 -0.028720 -0.000000
161 C 2 1.995776 1.995776 0.008448 -0.000000
162 C 2 1.993059 1.993059 0.013881 0.000000
163 C 2 2.000452 2.000452 -0.000905 -0.000000
164 C 2 1.998632 1.998632 0.002737 -0.000000
165 C 2 1.998143 1.998143 0.003714 -0.000000
166 C 2 1.999283 1.999283 0.001434 0.000000
167 C 2 1.991444 1.991444 0.017111 0.000000
168 C 2 1.996883 1.996883 0.006235 -0.000000
169 C 2 1.997728 1.997728 0.004544 -0.000000
170 C 2 2.001528 2.001528 -0.003055 -0.000000
171 C 2 1.994279 1.994279 0.011443 -0.000000
172 C 2 1.997487 1.997487 0.005025 0.000000
173 C 2 2.001434 2.001434 -0.002868 0.000000
174 C 2 2.001654 2.001654 -0.003308 0.000000
175 C 2 2.001760 2.001760 -0.003519 0.000000
176 C 2 2.000745 2.000745 -0.001490 -0.000000
177 C 2 1.996143 1.996143 0.007713 -0.000000
178 C 2 1.992430 1.992430 0.015139 0.000000
179 C 2 2.005242 2.005242 -0.010483 0.000000
180 C 2 1.992412 1.992412 0.015176 0.000000
181 C 2 1.986046 1.986046 0.027909 0.000000
182 C 2 1.996293 1.996293 0.007413 -0.000000
183 C 2 1.998152 1.998152 0.003696 -0.000000
184 C 2 1.994631 1.994631 0.010739 0.000000
185 C 2 1.999024 1.999024 0.001952 0.000000
186 C 2 2.000056 2.000056 -0.000113 -0.000000
187 C 2 2.005263 2.005263 -0.010526 0.000000
188 C 2 2.003914 2.003914 -0.007829 -0.000000
189 C 2 1.999375 1.999375 0.001251 0.000000
190 C 2 1.997730 1.997730 0.004540 0.000000
191 C 2 2.034726 2.034726 -0.069451 -0.000000
192 C 2 1.979953 1.979953 0.040095 0.000000
193 C 2 1.993845 1.993845 0.012310 0.000000
194 C 2 1.996753 1.996753 0.006495 0.000000
195 C 2 2.001167 2.001167 -0.002334 0.000000
196 C 2 2.002666 2.002666 -0.005332 -0.000000
197 C 2 2.000662 2.000662 -0.001325 0.000000
198 C 2 2.002644 2.002644 -0.005288 -0.000000
199 C 2 1.991275 1.991275 0.017450 -0.000000
200 C 2 1.996120 1.996120 0.007760 0.000000
201 C 2 1.999620 1.999620 0.000761 -0.000000
202 C 2 1.996051 1.996051 0.007898 -0.000000
203 C 2 1.996511 1.996511 0.006979 0.000000
204 C 2 1.987096 1.987096 0.025807 -0.000000
205 C 2 1.996828 1.996828 0.006343 -0.000000
206 C 2 2.001033 2.001033 -0.002066 0.000000
207 C 2 2.002907 2.002907 -0.005813 -0.000000
208 C 2 2.003396 2.003396 -0.006793 0.000000
209 C 2 1.999384 1.999384 0.001231 -0.000000
210 C 2 2.000238 2.000238 -0.000475 -0.000000
211 C 2 1.991166 1.991166 0.017669 -0.000000
212 C 2 1.995333 1.995333 0.009334 -0.000000
213 C 2 1.999268 1.999268 0.001465 0.000000
214 C 2 2.000328 2.000328 -0.000656 0.000000
215 C 2 1.995142 1.995142 0.009716 0.000000
216 C 2 2.000399 2.000399 -0.000798 0.000000
217 C 2 1.999421 1.999421 0.001158 -0.000000
218 C 2 1.998208 1.998208 0.003584 -0.000000
219 C 2 1.995153 1.995153 0.009695 0.000000
220 C 2 1.996426 1.996426 0.007149 0.000000
# Total charge and spin 1000.000000 1000.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.515 5.515 -0.000 -0.030
2 Au 1 11.000 5.509 5.509 -0.000 -0.018
3 Au 1 11.000 5.511 5.511 0.000 -0.022
4 Au 1 11.000 5.517 5.517 -0.000 -0.034
5 Au 1 11.000 5.508 5.508 -0.000 -0.016
6 Au 1 11.000 5.503 5.503 -0.000 -0.005
7 Au 1 11.000 5.514 5.514 -0.000 -0.029
8 Au 1 11.000 5.504 5.504 -0.000 -0.008
9 Au 1 11.000 5.513 5.513 -0.000 -0.025
10 Au 1 11.000 5.500 5.500 0.000 0.001
11 Au 1 11.000 5.508 5.508 -0.000 -0.016
12 Au 1 11.000 5.507 5.507 -0.000 -0.015
13 Au 1 11.000 5.514 5.514 -0.000 -0.029
14 Au 1 11.000 5.496 5.496 -0.000 0.008
15 Au 1 11.000 5.496 5.496 -0.000 0.007
16 Au 1 11.000 5.503 5.503 -0.000 -0.007
17 Au 1 11.000 5.499 5.499 -0.000 0.002
18 Au 1 11.000 5.500 5.500 -0.000 0.001
19 Au 1 11.000 5.493 5.493 0.000 0.014
20 Au 1 11.000 5.509 5.509 -0.000 -0.019
21 Au 1 11.000 5.512 5.512 0.000 -0.023
22 Au 1 11.000 5.501 5.501 -0.000 -0.003
23 Au 1 11.000 5.479 5.479 -0.000 0.043
24 Au 1 11.000 5.520 5.520 -0.000 -0.040
25 Au 1 11.000 5.484 5.484 0.000 0.031
26 Au 1 11.000 5.518 5.518 -0.000 -0.035
27 Au 1 11.000 5.485 5.485 0.000 0.031
28 Au 1 11.000 5.618 5.618 -0.000 -0.237
29 Au 1 11.000 5.490 5.490 -0.000 0.019
30 Au 1 11.000 5.522 5.522 -0.000 -0.044
31 Au 1 11.000 5.483 5.483 0.000 0.035
32 Au 1 11.000 5.581 5.581 0.000 -0.162
33 Au 1 11.000 5.483 5.483 0.000 0.034
34 Au 1 11.000 5.509 5.509 -0.000 -0.017
35 Au 1 11.000 5.507 5.507 -0.000 -0.015
36 Au 1 11.000 5.500 5.500 -0.000 -0.000
37 Au 1 11.000 5.509 5.509 0.000 -0.018
38 Au 1 11.000 5.500 5.500 -0.000 0.001
39 Au 1 11.000 5.504 5.504 -0.000 -0.008
40 Au 1 11.000 5.504 5.504 -0.000 -0.009
41 Au 1 11.000 5.504 5.504 -0.000 -0.009
42 Au 1 11.000 5.503 5.503 -0.000 -0.006
43 Au 1 11.000 5.499 5.499 -0.000 0.002
44 Au 1 11.000 5.509 5.509 -0.000 -0.018
45 Au 1 11.000 5.511 5.511 -0.000 -0.022
46 Au 1 11.000 5.505 5.505 -0.000 -0.010
47 Au 1 11.000 5.485 5.485 -0.000 0.030
48 Au 1 11.000 5.537 5.537 -0.000 -0.074
49 Au 1 11.000 5.492 5.492 0.000 0.017
50 Au 1 11.000 5.621 5.621 0.000 -0.242
51 Au 1 11.000 5.496 5.496 0.000 0.008
52 Au 1 11.000 5.670 5.670 -0.000 -0.341
53 Au 1 11.000 5.495 5.495 0.000 0.009
54 Au 1 11.000 5.614 5.614 -0.000 -0.228
55 Au 1 11.000 5.490 5.490 -0.000 0.021
56 Au 1 11.000 5.594 5.594 -0.000 -0.188
57 Au 1 11.000 5.484 5.484 0.000 0.033
58 Au 1 11.000 5.525 5.525 -0.000 -0.050
59 Au 1 11.000 5.512 5.512 -0.000 -0.025
60 Au 1 11.000 5.504 5.504 0.000 -0.008
61 Au 1 11.000 5.510 5.510 0.000 -0.020
62 Au 1 11.000 5.493 5.493 -0.000 0.014
63 Au 1 11.000 5.500 5.500 -0.000 -0.000
64 Au 1 11.000 5.499 5.499 0.000 0.002
65 Au 1 11.000 5.503 5.503 -0.000 -0.006
66 Au 1 11.000 5.496 5.496 0.000 0.007
67 Au 1 11.000 5.497 5.497 0.000 0.006
68 Au 1 11.000 5.514 5.514 0.000 -0.028
69 Au 1 11.000 5.508 5.508 0.000 -0.017
70 Au 1 11.000 5.499 5.499 -0.000 0.001
71 Au 1 11.000 5.483 5.483 -0.000 0.034
72 Au 1 11.000 5.510 5.510 0.000 -0.020
73 Au 1 11.000 5.483 5.483 -0.000 0.034
74 Au 1 11.000 5.596 5.596 0.000 -0.191
75 Au 1 11.000 5.491 5.491 -0.000 0.018
76 Au 1 11.000 5.542 5.542 -0.000 -0.083
77 Au 1 11.000 5.486 5.486 0.000 0.029
78 Au 1 11.000 5.609 5.609 -0.000 -0.217
79 Au 1 11.000 5.483 5.483 0.000 0.033
80 Au 1 11.000 5.522 5.522 0.000 -0.043
81 Au 1 11.000 5.480 5.480 0.000 0.040
82 Au 1 11.000 5.520 5.520 -0.000 -0.040
83 Au 1 11.000 5.513 5.513 0.000 -0.026
84 Au 1 11.000 5.503 5.503 -0.000 -0.006
85 Au 1 11.000 5.516 5.516 0.000 -0.031
86 Au 1 11.000 5.508 5.508 -0.000 -0.016
87 Au 1 11.000 5.507 5.507 -0.000 -0.014
88 Au 1 11.000 5.512 5.512 -0.000 -0.025
89 Au 1 11.000 5.510 5.510 -0.000 -0.019
90 Au 1 11.000 5.509 5.509 0.000 -0.019
91 Au 1 11.000 5.500 5.500 -0.000 0.001
92 Au 1 11.000 5.516 5.516 -0.000 -0.033
93 Au 1 11.000 5.504 5.504 -0.000 -0.009
94 Au 1 11.000 5.517 5.517 -0.000 -0.035
95 Au 1 11.000 5.502 5.502 0.000 -0.004
96 Au 1 11.000 5.506 5.506 -0.000 -0.013
97 Au 1 11.000 5.510 5.510 0.000 -0.019
98 Au 1 11.000 5.508 5.508 -0.000 -0.016
99 Au 1 11.000 5.507 5.507 0.000 -0.014
100 Au 1 11.000 5.520 5.520 0.000 -0.039
101 Au 1 11.000 5.510 5.510 -0.000 -0.021
102 Au 1 11.000 5.488 5.488 0.000 0.025
103 Au 1 11.000 5.487 5.487 -0.000 0.026
104 Au 1 11.000 5.492 5.492 -0.000 0.016
105 Au 1 11.000 5.489 5.489 -0.000 0.022
106 Au 1 11.000 5.489 5.489 -0.000 0.023
107 Au 1 11.000 5.485 5.485 0.000 0.031
108 Au 1 11.000 5.507 5.507 0.000 -0.013
109 Au 1 11.000 5.508 5.508 0.000 -0.017
110 Au 1 11.000 5.489 5.489 0.000 0.023
111 Au 1 11.000 5.491 5.491 0.000 0.019
112 Au 1 11.000 5.494 5.494 0.000 0.012
113 Au 1 11.000 5.496 5.496 -0.000 0.009
114 Au 1 11.000 5.490 5.490 0.000 0.020
115 Au 1 11.000 5.489 5.489 -0.000 0.022
116 Au 1 11.000 5.507 5.507 -0.000 -0.014
117 Au 1 11.000 5.506 5.506 0.000 -0.012
118 Au 1 11.000 5.484 5.484 0.000 0.033
119 Au 1 11.000 5.489 5.489 -0.000 0.022
120 Au 1 11.000 5.488 5.488 -0.000 0.024
121 Au 1 11.000 5.492 5.492 -0.000 0.016
122 Au 1 11.000 5.487 5.487 0.000 0.027
123 Au 1 11.000 5.488 5.488 -0.000 0.024
124 Au 1 11.000 5.509 5.509 0.000 -0.018
125 Au 1 11.000 5.522 5.522 -0.000 -0.044
126 Au 1 11.000 5.507 5.507 0.000 -0.014
127 Au 1 11.000 5.510 5.510 -0.000 -0.021
128 Au 1 11.000 5.511 5.511 -0.000 -0.022
129 Au 1 11.000 5.500 5.500 0.000 0.001
130 Au 1 11.000 5.500 5.500 -0.000 0.000
131 Au 1 11.000 5.500 5.500 -0.000 -0.000
132 Au 1 11.000 5.506 5.506 -0.000 -0.013
133 Au 1 11.000 5.500 5.500 0.000 0.001
134 Au 1 11.000 5.488 5.488 0.000 0.025
135 Au 1 11.000 5.486 5.486 0.000 0.028
136 Au 1 11.000 5.496 5.496 0.000 0.008
137 Au 1 11.000 5.487 5.487 -0.000 0.026
138 Au 1 11.000 5.490 5.490 -0.000 0.020
139 Au 1 11.000 5.484 5.484 0.000 0.033
140 Au 1 11.000 5.501 5.501 -0.000 -0.001
141 Au 1 11.000 5.502 5.502 0.000 -0.003
142 Au 1 11.000 5.488 5.488 -0.000 0.025
143 Au 1 11.000 5.497 5.497 0.000 0.007
144 Au 1 11.000 5.505 5.505 0.000 -0.010
145 Au 1 11.000 5.504 5.504 -0.000 -0.009
146 Au 1 11.000 5.495 5.495 -0.000 0.010
147 Au 1 11.000 5.487 5.487 -0.000 0.025
148 Au 1 11.000 5.501 5.501 -0.000 -0.002
149 Au 1 11.000 5.500 5.500 0.000 -0.000
150 Au 1 11.000 5.482 5.482 0.000 0.036
151 Au 1 11.000 5.492 5.492 0.000 0.015
152 Au 1 11.000 5.488 5.488 -0.000 0.024
153 Au 1 11.000 5.498 5.498 -0.000 0.004
154 Au 1 11.000 5.487 5.487 0.000 0.026
155 Au 1 11.000 5.488 5.488 -0.000 0.024
156 Au 1 11.000 5.499 5.499 -0.000 0.002
157 Au 1 11.000 5.505 5.505 0.000 -0.010
158 Au 1 11.000 5.500 5.500 0.000 -0.001
159 Au 1 11.000 5.502 5.502 -0.000 -0.005
160 Au 1 11.000 5.501 5.501 0.000 -0.001
161 C 2 4.000 1.995 1.995 -0.000 0.011
162 C 2 4.000 1.994 1.994 -0.000 0.012
163 C 2 4.000 2.000 2.000 0.000 -0.000
164 C 2 4.000 2.000 2.000 -0.000 0.001
165 C 2 4.000 2.000 2.000 -0.000 0.001
166 C 2 4.000 2.000 2.000 0.000 0.000
167 C 2 4.000 1.969 1.969 0.000 0.062
168 C 2 4.000 1.973 1.973 -0.000 0.055
169 C 2 4.000 1.999 1.999 0.000 0.002
170 C 2 4.000 2.001 2.001 -0.000 -0.002
171 C 2 4.000 1.985 1.985 0.000 0.030
172 C 2 4.000 1.999 1.999 -0.000 0.002
173 C 2 4.000 2.001 2.001 -0.000 -0.002
174 C 2 4.000 2.000 2.000 0.000 0.001
175 C 2 4.000 2.000 2.000 0.000 -0.001
176 C 2 4.000 2.001 2.001 -0.000 -0.001
177 C 2 4.000 1.998 1.998 -0.000 0.005
178 C 2 4.000 1.985 1.985 0.000 0.030
179 C 2 4.000 1.913 1.913 0.000 0.174
180 C 2 4.000 1.921 1.921 0.000 0.157
181 C 2 4.000 1.899 1.899 0.000 0.203
182 C 2 4.000 1.948 1.948 -0.000 0.103
183 C 2 4.000 1.919 1.919 -0.000 0.161
184 C 2 4.000 1.973 1.973 0.000 0.055
185 C 2 4.000 1.999 1.999 0.000 0.001
186 C 2 4.000 2.000 2.000 -0.000 0.000
187 C 2 4.000 1.994 1.994 0.000 0.012
188 C 2 4.000 1.995 1.995 -0.000 0.010
189 C 2 4.000 2.000 2.000 0.000 -0.000
190 C 2 4.000 1.998 1.998 -0.000 0.003
191 C 2 4.000 1.863 1.863 -0.000 0.274
192 C 2 4.000 1.915 1.915 0.000 0.169
193 C 2 4.000 1.988 1.988 0.000 0.024
194 C 2 4.000 1.998 1.998 0.000 0.003
195 C 2 4.000 2.000 2.000 0.000 -0.001
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.001 2.001 0.000 -0.001
198 C 2 4.000 1.997 1.997 -0.000 0.006
199 C 2 4.000 1.978 1.978 -0.000 0.045
200 C 2 4.000 1.998 1.998 0.000 0.004
201 C 2 4.000 1.940 1.940 -0.000 0.119
202 C 2 4.000 1.986 1.986 -0.000 0.028
203 C 2 4.000 1.964 1.964 0.000 0.071
204 C 2 4.000 1.933 1.933 0.000 0.134
205 C 2 4.000 1.998 1.998 -0.000 0.004
206 C 2 4.000 2.001 2.001 0.000 -0.001
207 C 2 4.000 1.999 1.999 -0.000 0.002
208 C 2 4.000 1.998 1.998 0.000 0.003
209 C 2 4.000 2.000 2.000 -0.000 0.001
210 C 2 4.000 2.000 2.000 -0.000 -0.001
211 C 2 4.000 1.964 1.964 0.000 0.072
212 C 2 4.000 1.996 1.996 -0.000 0.007
213 C 2 4.000 2.000 2.000 0.000 -0.001
214 C 2 4.000 2.001 2.001 0.000 -0.002
215 C 2 4.000 1.997 1.997 0.000 0.007
216 C 2 4.000 2.000 2.000 -0.000 0.000
217 C 2 4.000 2.000 2.000 -0.000 0.001
218 C 2 4.000 1.999 1.999 -0.000 0.002
219 C 2 4.000 1.994 1.994 0.000 0.013
220 C 2 4.000 1.999 1.999 0.000 0.002
Total Charge 0.016
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.207595562695133
-------- Informations at step = 16 ------------
Optimization Method = BFGS
Total Energy = -5655.2075955627
Real energy change = -0.0028769773
Predicted change in energy = -0.0021142187
Scaling factor = 0.5899106337
Step size = 0.1404179329
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1469.024
Convergence check :
Max. step size = 0.1404179329
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0190302295
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0050781085
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0008432427
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 17
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.1 0.02393661 -5655.2000411175 -5.66E+03
2 Broy./Diag. 0.40E+00 34.3 0.01735296 -5655.1145419958 8.55E-02
3 Broy./Diag. 0.40E+00 34.7 0.00816954 -5655.4974855092 -3.83E-01
4 Broy./Diag. 0.40E+00 34.7 0.00430426 -5655.1323748145 3.65E-01
5 Broy./Diag. 0.40E+00 35.0 0.00176718 -5655.2210291956 -8.87E-02
6 Broy./Diag. 0.40E+00 35.2 0.00079264 -5655.2480321633 -2.70E-02
7 Broy./Diag. 0.40E+00 35.4 0.00025428 -5655.2070046103 4.10E-02
8 Broy./Diag. 0.40E+00 35.8 0.00020442 -5655.2161418851 -9.14E-03
9 Broy./Diag. 0.40E+00 36.1 0.00018151 -5655.2128356691 3.31E-03
10 Broy./Diag. 0.40E+00 36.6 0.00012510 -5655.2111749911 1.66E-03
11 Broy./Diag. 0.40E+00 36.6 0.00006593 -5655.2113756407 -2.01E-04
12 Broy./Diag. 0.40E+00 36.6 0.00007109 -5655.2107535535 6.22E-04
13 Broy./Diag. 0.40E+00 36.6 0.00005090 -5655.2111607493 -4.07E-04
14 Broy./Diag. 0.40E+00 36.6 0.00002226 -5655.2110273511 1.33E-04
15 Broy./Diag. 0.40E+00 36.6 0.00001960 -5655.2106006001 4.27E-04
16 Broy./Diag. 0.40E+00 36.7 0.00001386 -5655.2109662601 -3.66E-04
17 Broy./Diag. 0.40E+00 36.7 0.00001307 -5655.2106647409 3.02E-04
18 Broy./Diag. 0.40E+00 36.8 0.00001118 -5655.2107706313 -1.06E-04
19 Broy./Diag. 0.40E+00 36.9 0.00000995 -5655.2109303454 -1.60E-04
20 Broy./Diag. 0.40E+00 36.9 0.00000990 -5655.2108197123 1.11E-04
21 Broy./Diag. 0.40E+00 37.0 0.00000608 -5655.2109038747 -8.42E-05
22 Broy./Diag. 0.40E+00 37.0 0.00000397 -5655.2108877662 1.61E-05
23 Broy./Diag. 0.40E+00 37.0 0.00000356 -5655.2108071922 8.06E-05
24 Broy./Diag. 0.40E+00 37.0 0.00000265 -5655.2108241117 -1.69E-05
25 Broy./Diag. 0.40E+00 37.1 0.00000172 -5655.2107921344 3.20E-05
26 Broy./Diag. 0.40E+00 37.0 0.00000149 -5655.2107587840 3.34E-05
27 Broy./Diag. 0.40E+00 36.9 0.00000167 -5655.2107756145 -1.68E-05
28 Broy./Diag. 0.40E+00 36.9 0.00000132 -5655.2107495645 2.61E-05
29 Broy./Diag. 0.40E+00 36.8 0.00000119 -5655.2107454839 4.08E-06
30 Broy./Diag. 0.40E+00 36.9 0.00000115 -5655.2107431187 2.37E-06
31 Broy./Diag. 0.40E+00 36.9 0.00000085 -5655.2107376039 5.51E-06
32 Broy./Diag. 0.40E+00 36.8 0.00000060 -5655.2107316950 5.91E-06
33 Broy./Diag. 0.40E+00 36.9 0.00000061 -5655.2107302092 1.49E-06
34 Broy./Diag. 0.40E+00 36.9 0.00000052 -5655.2107324599 -2.25E-06
35 Broy./Diag. 0.40E+00 36.9 0.00000033 -5655.2107311132 1.35E-06
36 Broy./Diag. 0.40E+00 37.0 0.00000025 -5655.2107298281 1.29E-06
37 Broy./Diag. 0.40E+00 37.0 0.00000025 -5655.2107365292 -6.70E-06
38 Broy./Diag. 0.40E+00 37.0 0.00000019 -5655.2107328417 3.69E-06
39 Broy./Diag. 0.40E+00 37.1 0.00000015 -5655.2107346850 -1.84E-06
40 Broy./Diag. 0.40E+00 37.2 0.00000017 -5655.2107383081 -3.62E-06
41 Broy./Diag. 0.40E+00 37.1 0.00000014 -5655.2107373835 9.25E-07
42 Broy./Diag. 0.40E+00 37.1 0.00000009 -5655.2107383562 -9.73E-07
*** SCF run converged in 42 steps ***
Electronic density on regular grids: -1999.9999999977 0.0000000023
Core density on regular grids: 1999.9999996917 -0.0000003083
Total charge density on r-space grids: -0.0000003060
Total charge density g-space grids: -0.0000003060
Overlap energy of the core charge distribution: 0.00606569810051
Self energy of the core charge distribution: -10056.63465991486555
Core Hamiltonian energy: 3223.59999802770653
Hartree energy: 2128.08345177727642
Exchange-correlation energy: -946.15445322792675
Dispersion energy: -4.10574610100516
Electronic entropic energy: -0.00539461499543
Fermi energy: -0.09932674726952
Total energy: -5655.21073835622337
Integrated absolute spin density : 0.0000000000
WARNING: S**2 computation does not yet treat fractional occupied orbitals
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population (alpha,beta) Net charge Spin moment
1 Au 1 5.512530 5.512530 -0.025059 -0.000000
2 Au 1 5.524771 5.524771 -0.049542 0.000000
3 Au 1 5.513034 5.513034 -0.026069 -0.000000
4 Au 1 5.518133 5.518133 -0.036266 -0.000000
5 Au 1 5.520948 5.520948 -0.041896 0.000000
6 Au 1 5.517120 5.517120 -0.034240 -0.000000
7 Au 1 5.539490 5.539490 -0.078980 -0.000000
8 Au 1 5.523660 5.523660 -0.047321 0.000000
9 Au 1 5.543830 5.543830 -0.087661 0.000000
10 Au 1 5.521956 5.521956 -0.043913 -0.000000
11 Au 1 5.545929 5.545929 -0.091858 -0.000000
12 Au 1 5.509227 5.509227 -0.018453 -0.000000
13 Au 1 5.511899 5.511899 -0.023799 -0.000000
14 Au 1 5.480642 5.480642 0.038716 -0.000000
15 Au 1 5.483219 5.483219 0.033563 0.000000
16 Au 1 5.500674 5.500674 -0.001347 0.000000
17 Au 1 5.500350 5.500350 -0.000700 -0.000000
18 Au 1 5.519972 5.519972 -0.039944 0.000000
19 Au 1 5.470813 5.470813 0.058375 0.000000
20 Au 1 5.512101 5.512101 -0.024202 -0.000000
21 Au 1 5.528995 5.528995 -0.057990 0.000000
22 Au 1 5.518377 5.518377 -0.036754 0.000000
23 Au 1 5.474560 5.474560 0.050880 -0.000000
24 Au 1 5.530133 5.530133 -0.060267 -0.000000
25 Au 1 5.454511 5.454511 0.090978 -0.000000
26 Au 1 5.535454 5.535454 -0.070907 0.000000
27 Au 1 5.437153 5.437153 0.125693 -0.000000
28 Au 1 5.543999 5.543999 -0.087998 -0.000000
29 Au 1 5.451212 5.451212 0.097576 0.000000
30 Au 1 5.547121 5.547121 -0.094243 -0.000000
31 Au 1 5.422718 5.422718 0.154564 -0.000000
32 Au 1 5.494778 5.494778 0.010444 0.000000
33 Au 1 5.422219 5.422219 0.155563 -0.000000
34 Au 1 5.544639 5.544639 -0.089279 0.000000
35 Au 1 5.543497 5.543497 -0.086993 0.000000
36 Au 1 5.521883 5.521883 -0.043767 0.000000
37 Au 1 5.522244 5.522244 -0.044489 -0.000000
38 Au 1 5.507894 5.507894 -0.015788 0.000000
39 Au 1 5.496698 5.496698 0.006605 0.000000
40 Au 1 5.490321 5.490321 0.019359 -0.000000
41 Au 1 5.497009 5.497009 0.005982 -0.000000
42 Au 1 5.499007 5.499007 0.001986 0.000000
43 Au 1 5.500635 5.500635 -0.001271 0.000000
44 Au 1 5.527659 5.527659 -0.055317 -0.000000
45 Au 1 5.539323 5.539323 -0.078646 0.000000
46 Au 1 5.525157 5.525157 -0.050313 -0.000000
47 Au 1 5.443204 5.443204 0.113591 -0.000000
48 Au 1 5.542906 5.542906 -0.085811 0.000000
49 Au 1 5.456008 5.456008 0.087983 -0.000000
50 Au 1 5.541319 5.541319 -0.082638 -0.000000
51 Au 1 5.508006 5.508006 -0.016011 0.000000
52 Au 1 5.547508 5.547508 -0.095015 0.000000
53 Au 1 5.514555 5.514555 -0.029110 -0.000000
54 Au 1 5.547936 5.547936 -0.095873 0.000000
55 Au 1 5.450272 5.450272 0.099457 -0.000000
56 Au 1 5.533857 5.533857 -0.067714 0.000000
57 Au 1 5.434996 5.434996 0.130009 -0.000000
58 Au 1 5.549179 5.549179 -0.098358 0.000000
59 Au 1 5.537018 5.537018 -0.074035 0.000000
60 Au 1 5.527309 5.527309 -0.054618 0.000000
61 Au 1 5.514752 5.514752 -0.029504 -0.000000
62 Au 1 5.475818 5.475818 0.048363 -0.000000
63 Au 1 5.518532 5.518532 -0.037064 -0.000000
64 Au 1 5.512561 5.512561 -0.025122 -0.000000
65 Au 1 5.496927 5.496927 0.006146 -0.000000
66 Au 1 5.493528 5.493528 0.012943 -0.000000
67 Au 1 5.483125 5.483125 0.033750 0.000000
68 Au 1 5.513947 5.513947 -0.027895 0.000000
69 Au 1 5.548912 5.548912 -0.097824 0.000000
70 Au 1 5.524262 5.524262 -0.048525 0.000000
71 Au 1 5.415977 5.415977 0.168047 -0.000000
72 Au 1 5.541908 5.541908 -0.083815 0.000000
73 Au 1 5.417758 5.417758 0.164484 -0.000000
74 Au 1 5.513372 5.513372 -0.026744 -0.000000
75 Au 1 5.464464 5.464464 0.071071 0.000000
76 Au 1 5.540797 5.540797 -0.081594 0.000000
77 Au 1 5.427297 5.427297 0.145406 0.000000
78 Au 1 5.544070 5.544070 -0.088140 -0.000000
79 Au 1 5.458335 5.458335 0.083330 -0.000000
80 Au 1 5.525697 5.525697 -0.051395 -0.000000
81 Au 1 5.457598 5.457598 0.084803 0.000000
82 Au 1 5.534488 5.534488 -0.068977 0.000000
83 Au 1 5.526797 5.526797 -0.053594 -0.000000
84 Au 1 5.521272 5.521272 -0.042544 0.000000
85 Au 1 5.527095 5.527095 -0.054190 0.000000
86 Au 1 5.518742 5.518742 -0.037485 0.000000
87 Au 1 5.534589 5.534589 -0.069178 0.000000
88 Au 1 5.513831 5.513831 -0.027663 -0.000000
89 Au 1 5.514655 5.514655 -0.029311 -0.000000
90 Au 1 5.543856 5.543856 -0.087711 0.000000
91 Au 1 5.528473 5.528473 -0.056947 0.000000
92 Au 1 5.544435 5.544435 -0.088869 0.000000
93 Au 1 5.529948 5.529948 -0.059896 -0.000000
94 Au 1 5.542022 5.542022 -0.084044 -0.000000
95 Au 1 5.523354 5.523354 -0.046707 0.000000
96 Au 1 5.519586 5.519586 -0.039171 -0.000000
97 Au 1 5.494548 5.494548 0.010903 0.000000
98 Au 1 5.465034 5.465034 0.069933 0.000000
99 Au 1 5.466667 5.466667 0.066667 0.000000
100 Au 1 5.497136 5.497136 0.005728 0.000000
101 Au 1 5.494518 5.494518 0.010964 0.000000
102 Au 1 5.471927 5.471927 0.056145 -0.000000
103 Au 1 5.476075 5.476075 0.047849 0.000000
104 Au 1 5.437292 5.437292 0.125415 -0.000000
105 Au 1 5.473664 5.473664 0.052671 -0.000000
106 Au 1 5.435837 5.435837 0.128326 0.000000
107 Au 1 5.510126 5.510126 -0.020252 -0.000000
108 Au 1 5.457908 5.457908 0.084184 -0.000000
109 Au 1 5.463576 5.463576 0.072847 0.000000
110 Au 1 5.476409 5.476409 0.047182 -0.000000
111 Au 1 5.440391 5.440391 0.119218 -0.000000
112 Au 1 5.446568 5.446568 0.106865 -0.000000
113 Au 1 5.443541 5.443541 0.112919 0.000000
114 Au 1 5.439904 5.439904 0.120192 0.000000
115 Au 1 5.473528 5.473528 0.052943 -0.000000
116 Au 1 5.466397 5.466397 0.067205 0.000000
117 Au 1 5.470263 5.470263 0.059474 0.000000
118 Au 1 5.511190 5.511190 -0.022380 -0.000000
119 Au 1 5.437532 5.437532 0.124935 -0.000000
120 Au 1 5.474450 5.474450 0.051101 0.000000
121 Au 1 5.438934 5.438934 0.122133 0.000000
122 Au 1 5.479558 5.479558 0.040884 -0.000000
123 Au 1 5.478360 5.478360 0.043279 -0.000000
124 Au 1 5.499249 5.499249 0.001502 -0.000000
125 Au 1 5.489358 5.489358 0.021284 -0.000000
126 Au 1 5.453403 5.453403 0.093195 -0.000000
127 Au 1 5.448065 5.448065 0.103871 0.000000
128 Au 1 5.481887 5.481887 0.036226 0.000000
129 Au 1 5.504545 5.504545 -0.009090 0.000000
130 Au 1 5.493142 5.493142 0.013716 0.000000
131 Au 1 5.487593 5.487593 0.024815 0.000000
132 Au 1 5.495662 5.495662 0.008676 0.000000
133 Au 1 5.502488 5.502488 -0.004976 -0.000000
134 Au 1 5.527601 5.527601 -0.055201 0.000000
135 Au 1 5.520280 5.520280 -0.040561 -0.000000
136 Au 1 5.510552 5.510552 -0.021103 0.000000
137 Au 1 5.531109 5.531109 -0.062219 0.000000
138 Au 1 5.499835 5.499835 0.000330 -0.000000
139 Au 1 5.553058 5.553058 -0.106117 -0.000000
140 Au 1 5.486328 5.486328 0.027344 -0.000000
141 Au 1 5.494201 5.494201 0.011599 0.000000
142 Au 1 5.528198 5.528198 -0.056396 -0.000000
143 Au 1 5.504101 5.504101 -0.008202 -0.000000
144 Au 1 5.513856 5.513856 -0.027713 0.000000
145 Au 1 5.522760 5.522760 -0.045519 0.000000
146 Au 1 5.499363 5.499363 0.001275 0.000000
147 Au 1 5.533961 5.533961 -0.067922 -0.000000
148 Au 1 5.492409 5.492409 0.015182 0.000000
149 Au 1 5.489327 5.489327 0.021347 0.000000
150 Au 1 5.538904 5.538904 -0.077807 -0.000000
151 Au 1 5.501491 5.501491 -0.002982 -0.000000
152 Au 1 5.518366 5.518366 -0.036733 -0.000000
153 Au 1 5.515346 5.515346 -0.030692 -0.000000
154 Au 1 5.510868 5.510868 -0.021736 -0.000000
155 Au 1 5.529040 5.529040 -0.058080 0.000000
156 Au 1 5.501985 5.501985 -0.003970 0.000000
157 Au 1 5.500205 5.500205 -0.000410 0.000000
158 Au 1 5.494501 5.494501 0.010999 -0.000000
159 Au 1 5.504426 5.504426 -0.008852 0.000000
160 Au 1 5.514037 5.514037 -0.028074 -0.000000
161 C 2 1.995069 1.995069 0.009863 -0.000000
162 C 2 1.995052 1.995052 0.009897 -0.000000
163 C 2 1.996514 1.996514 0.006973 -0.000000
164 C 2 2.001220 2.001220 -0.002441 0.000000
165 C 2 1.998002 1.998002 0.003997 0.000000
166 C 2 1.999163 1.999163 0.001675 -0.000000
167 C 2 1.991356 1.991356 0.017288 -0.000000
168 C 2 1.996269 1.996269 0.007463 0.000000
169 C 2 2.001403 2.001403 -0.002805 0.000000
170 C 2 1.999374 1.999374 0.001253 -0.000000
171 C 2 1.995415 1.995415 0.009171 -0.000000
172 C 2 1.996269 1.996269 0.007462 -0.000000
173 C 2 1.998716 1.998716 0.002569 -0.000000
174 C 2 2.004266 2.004266 -0.008532 0.000000
175 C 2 2.002623 2.002623 -0.005246 -0.000000
176 C 2 2.000015 2.000015 -0.000030 -0.000000
177 C 2 1.996763 1.996763 0.006474 -0.000000
178 C 2 1.991981 1.991981 0.016038 0.000000
179 C 2 2.007028 2.007028 -0.014056 0.000000
180 C 2 1.991696 1.991696 0.016608 -0.000000
181 C 2 1.986778 1.986778 0.026444 0.000000
182 C 2 1.996400 1.996400 0.007200 -0.000000
183 C 2 1.998615 1.998615 0.002771 0.000000
184 C 2 1.993662 1.993662 0.012675 -0.000000
185 C 2 1.998035 1.998035 0.003929 0.000000
186 C 2 2.001337 2.001337 -0.002674 -0.000000
187 C 2 2.004343 2.004343 -0.008687 0.000000
188 C 2 2.003915 2.003915 -0.007830 0.000000
189 C 2 1.999810 1.999810 0.000379 0.000000
190 C 2 1.997425 1.997425 0.005150 -0.000000
191 C 2 2.033320 2.033320 -0.066639 -0.000000
192 C 2 1.980689 1.980689 0.038622 -0.000000
193 C 2 1.993911 1.993911 0.012177 -0.000000
194 C 2 1.997643 1.997643 0.004714 -0.000000
195 C 2 2.000484 2.000484 -0.000968 0.000000
196 C 2 2.003128 2.003128 -0.006255 -0.000000
197 C 2 2.000998 2.000998 -0.001997 0.000000
198 C 2 2.002985 2.002985 -0.005971 -0.000000
199 C 2 1.990940 1.990940 0.018121 -0.000000
200 C 2 1.996029 1.996029 0.007943 -0.000000
201 C 2 1.998196 1.998196 0.003607 -0.000000
202 C 2 1.996854 1.996854 0.006293 0.000000
203 C 2 1.996885 1.996885 0.006229 -0.000000
204 C 2 1.986928 1.986928 0.026145 0.000000
205 C 2 1.997650 1.997650 0.004700 0.000000
206 C 2 1.999124 1.999124 0.001752 -0.000000
207 C 2 2.001659 2.001659 -0.003317 0.000000
208 C 2 2.004252 2.004252 -0.008505 -0.000000
209 C 2 1.998631 1.998631 0.002738 -0.000000
210 C 2 2.000774 2.000774 -0.001548 -0.000000
211 C 2 1.992922 1.992922 0.014157 0.000000
212 C 2 1.995809 1.995809 0.008381 -0.000000
213 C 2 2.001765 2.001765 -0.003530 -0.000000
214 C 2 1.999757 1.999757 0.000487 -0.000000
215 C 2 1.995000 1.995000 0.010001 -0.000000
216 C 2 1.999044 1.999044 0.001912 0.000000
217 C 2 2.000091 2.000091 -0.000182 0.000000
218 C 2 1.998820 1.998820 0.002360 -0.000000
219 C 2 1.993888 1.993888 0.012224 -0.000000
220 C 2 1.996133 1.996133 0.007734 0.000000
# Total charge and spin 1000.000000 1000.000000 -0.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Spin moment Net charge
1 Au 1 11.000 5.516 5.516 0.000 -0.032
2 Au 1 11.000 5.509 5.509 0.000 -0.018
3 Au 1 11.000 5.512 5.512 0.000 -0.023
4 Au 1 11.000 5.518 5.518 0.000 -0.035
5 Au 1 11.000 5.508 5.508 -0.000 -0.015
6 Au 1 11.000 5.502 5.502 -0.000 -0.005
7 Au 1 11.000 5.514 5.514 0.000 -0.028
8 Au 1 11.000 5.504 5.504 0.000 -0.007
9 Au 1 11.000 5.512 5.512 0.000 -0.024
10 Au 1 11.000 5.500 5.500 0.000 0.001
11 Au 1 11.000 5.507 5.507 0.000 -0.015
12 Au 1 11.000 5.507 5.507 0.000 -0.014
13 Au 1 11.000 5.515 5.515 0.000 -0.030
14 Au 1 11.000 5.496 5.496 0.000 0.008
15 Au 1 11.000 5.496 5.496 -0.000 0.008
16 Au 1 11.000 5.504 5.504 0.000 -0.007
17 Au 1 11.000 5.499 5.499 0.000 0.003
18 Au 1 11.000 5.500 5.500 0.000 0.001
19 Au 1 11.000 5.493 5.493 -0.000 0.014
20 Au 1 11.000 5.510 5.510 -0.000 -0.019
21 Au 1 11.000 5.511 5.511 0.000 -0.021
22 Au 1 11.000 5.501 5.501 0.000 -0.002
23 Au 1 11.000 5.478 5.478 0.000 0.043
24 Au 1 11.000 5.520 5.520 0.000 -0.041
25 Au 1 11.000 5.485 5.485 -0.000 0.030
26 Au 1 11.000 5.518 5.518 -0.000 -0.036
27 Au 1 11.000 5.485 5.485 0.000 0.030
28 Au 1 11.000 5.624 5.624 -0.000 -0.248
29 Au 1 11.000 5.491 5.491 0.000 0.019
30 Au 1 11.000 5.521 5.521 0.000 -0.043
31 Au 1 11.000 5.482 5.482 0.000 0.035
32 Au 1 11.000 5.588 5.588 -0.000 -0.177
33 Au 1 11.000 5.483 5.483 0.000 0.034
34 Au 1 11.000 5.508 5.508 0.000 -0.016
35 Au 1 11.000 5.507 5.507 -0.000 -0.014
36 Au 1 11.000 5.500 5.500 0.000 -0.000
37 Au 1 11.000 5.509 5.509 -0.000 -0.018
38 Au 1 11.000 5.499 5.499 0.000 0.001
39 Au 1 11.000 5.504 5.504 0.000 -0.008
40 Au 1 11.000 5.504 5.504 0.000 -0.009
41 Au 1 11.000 5.504 5.504 0.000 -0.009
42 Au 1 11.000 5.503 5.503 -0.000 -0.006
43 Au 1 11.000 5.499 5.499 0.000 0.002
44 Au 1 11.000 5.509 5.509 0.000 -0.019
45 Au 1 11.000 5.510 5.510 0.000 -0.021
46 Au 1 11.000 5.505 5.505 0.000 -0.010
47 Au 1 11.000 5.485 5.485 0.000 0.029
48 Au 1 11.000 5.537 5.537 0.000 -0.075
49 Au 1 11.000 5.492 5.492 0.000 0.016
50 Au 1 11.000 5.625 5.625 0.000 -0.251
51 Au 1 11.000 5.497 5.497 0.000 0.007
52 Au 1 11.000 5.666 5.666 -0.000 -0.333
53 Au 1 11.000 5.496 5.496 0.000 0.009
54 Au 1 11.000 5.612 5.612 0.000 -0.223
55 Au 1 11.000 5.490 5.490 0.000 0.020
56 Au 1 11.000 5.594 5.594 -0.000 -0.188
57 Au 1 11.000 5.484 5.484 0.000 0.032
58 Au 1 11.000 5.525 5.525 0.000 -0.049
59 Au 1 11.000 5.511 5.511 -0.000 -0.023
60 Au 1 11.000 5.504 5.504 0.000 -0.008
61 Au 1 11.000 5.510 5.510 -0.000 -0.021
62 Au 1 11.000 5.493 5.493 0.000 0.014
63 Au 1 11.000 5.500 5.500 0.000 0.000
64 Au 1 11.000 5.499 5.499 0.000 0.002
65 Au 1 11.000 5.503 5.503 0.000 -0.006
66 Au 1 11.000 5.496 5.496 0.000 0.008
67 Au 1 11.000 5.497 5.497 -0.000 0.007
68 Au 1 11.000 5.515 5.515 0.000 -0.029
69 Au 1 11.000 5.508 5.508 0.000 -0.016
70 Au 1 11.000 5.499 5.499 0.000 0.002
71 Au 1 11.000 5.483 5.483 -0.000 0.034
72 Au 1 11.000 5.509 5.509 0.000 -0.019
73 Au 1 11.000 5.483 5.483 0.000 0.034
74 Au 1 11.000 5.604 5.604 0.000 -0.209
75 Au 1 11.000 5.491 5.491 0.000 0.018
76 Au 1 11.000 5.543 5.543 -0.000 -0.085
77 Au 1 11.000 5.486 5.486 -0.000 0.028
78 Au 1 11.000 5.610 5.610 0.000 -0.219
79 Au 1 11.000 5.483 5.483 -0.000 0.033
80 Au 1 11.000 5.522 5.522 0.000 -0.045
81 Au 1 11.000 5.480 5.480 0.000 0.040
82 Au 1 11.000 5.520 5.520 -0.000 -0.041
83 Au 1 11.000 5.513 5.513 -0.000 -0.025
84 Au 1 11.000 5.503 5.503 -0.000 -0.006
85 Au 1 11.000 5.517 5.517 0.000 -0.034
86 Au 1 11.000 5.508 5.508 -0.000 -0.016
87 Au 1 11.000 5.507 5.507 0.000 -0.015
88 Au 1 11.000 5.513 5.513 -0.000 -0.026
89 Au 1 11.000 5.510 5.510 0.000 -0.020
90 Au 1 11.000 5.508 5.508 0.000 -0.017
91 Au 1 11.000 5.500 5.500 0.000 0.001
92 Au 1 11.000 5.516 5.516 0.000 -0.033
93 Au 1 11.000 5.504 5.504 0.000 -0.009
94 Au 1 11.000 5.518 5.518 0.000 -0.035
95 Au 1 11.000 5.502 5.502 0.000 -0.004
96 Au 1 11.000 5.503 5.503 -0.000 -0.006
97 Au 1 11.000 5.510 5.510 0.000 -0.019
98 Au 1 11.000 5.509 5.509 0.000 -0.017
99 Au 1 11.000 5.507 5.507 -0.000 -0.015
100 Au 1 11.000 5.520 5.520 0.000 -0.040
101 Au 1 11.000 5.511 5.511 0.000 -0.021
102 Au 1 11.000 5.487 5.487 0.000 0.025
103 Au 1 11.000 5.487 5.487 0.000 0.027
104 Au 1 11.000 5.492 5.492 0.000 0.016
105 Au 1 11.000 5.489 5.489 0.000 0.022
106 Au 1 11.000 5.488 5.488 -0.000 0.023
107 Au 1 11.000 5.484 5.484 -0.000 0.031
108 Au 1 11.000 5.507 5.507 0.000 -0.014
109 Au 1 11.000 5.509 5.509 0.000 -0.018
110 Au 1 11.000 5.489 5.489 -0.000 0.023
111 Au 1 11.000 5.491 5.491 0.000 0.019
112 Au 1 11.000 5.494 5.494 0.000 0.012
113 Au 1 11.000 5.496 5.496 0.000 0.008
114 Au 1 11.000 5.490 5.490 -0.000 0.020
115 Au 1 11.000 5.489 5.489 -0.000 0.021
116 Au 1 11.000 5.508 5.508 -0.000 -0.015
117 Au 1 11.000 5.506 5.506 0.000 -0.013
118 Au 1 11.000 5.484 5.484 0.000 0.033
119 Au 1 11.000 5.489 5.489 -0.000 0.022
120 Au 1 11.000 5.488 5.488 0.000 0.023
121 Au 1 11.000 5.492 5.492 0.000 0.016
122 Au 1 11.000 5.487 5.487 -0.000 0.026
123 Au 1 11.000 5.488 5.488 -0.000 0.024
124 Au 1 11.000 5.509 5.509 -0.000 -0.019
125 Au 1 11.000 5.522 5.522 0.000 -0.044
126 Au 1 11.000 5.508 5.508 -0.000 -0.015
127 Au 1 11.000 5.511 5.511 0.000 -0.022
128 Au 1 11.000 5.511 5.511 0.000 -0.022
129 Au 1 11.000 5.499 5.499 -0.000 0.001
130 Au 1 11.000 5.500 5.500 -0.000 0.000
131 Au 1 11.000 5.500 5.500 -0.000 0.000
132 Au 1 11.000 5.507 5.507 0.000 -0.015
133 Au 1 11.000 5.499 5.499 0.000 0.001
134 Au 1 11.000 5.488 5.488 -0.000 0.025
135 Au 1 11.000 5.486 5.486 0.000 0.028
136 Au 1 11.000 5.496 5.496 -0.000 0.008
137 Au 1 11.000 5.487 5.487 -0.000 0.025
138 Au 1 11.000 5.490 5.490 -0.000 0.021
139 Au 1 11.000 5.484 5.484 -0.000 0.032
140 Au 1 11.000 5.500 5.500 0.000 -0.000
141 Au 1 11.000 5.502 5.502 0.000 -0.003
142 Au 1 11.000 5.488 5.488 -0.000 0.024
143 Au 1 11.000 5.497 5.497 0.000 0.006
144 Au 1 11.000 5.505 5.505 0.000 -0.010
145 Au 1 11.000 5.504 5.504 0.000 -0.009
146 Au 1 11.000 5.495 5.495 -0.000 0.011
147 Au 1 11.000 5.488 5.488 0.000 0.025
148 Au 1 11.000 5.501 5.501 0.000 -0.003
149 Au 1 11.000 5.500 5.500 -0.000 0.000
150 Au 1 11.000 5.482 5.482 0.000 0.036
151 Au 1 11.000 5.492 5.492 -0.000 0.016
152 Au 1 11.000 5.488 5.488 0.000 0.024
153 Au 1 11.000 5.498 5.498 0.000 0.004
154 Au 1 11.000 5.487 5.487 0.000 0.026
155 Au 1 11.000 5.488 5.488 0.000 0.024
156 Au 1 11.000 5.498 5.498 0.000 0.003
157 Au 1 11.000 5.505 5.505 0.000 -0.011
158 Au 1 11.000 5.500 5.500 0.000 -0.000
159 Au 1 11.000 5.502 5.502 0.000 -0.005
160 Au 1 11.000 5.500 5.500 0.000 -0.000
161 C 2 4.000 1.994 1.994 0.000 0.011
162 C 2 4.000 1.994 1.994 0.000 0.012
163 C 2 4.000 1.999 1.999 -0.000 0.002
164 C 2 4.000 2.000 2.000 -0.000 -0.001
165 C 2 4.000 1.999 1.999 -0.000 0.001
166 C 2 4.000 2.000 2.000 -0.000 -0.000
167 C 2 4.000 1.968 1.968 0.000 0.063
168 C 2 4.000 1.969 1.969 -0.000 0.061
169 C 2 4.000 2.000 2.000 -0.000 -0.001
170 C 2 4.000 2.000 2.000 -0.000 0.000
171 C 2 4.000 1.984 1.984 -0.000 0.032
172 C 2 4.000 1.998 1.998 0.000 0.003
173 C 2 4.000 2.000 2.000 0.000 0.000
174 C 2 4.000 2.001 2.001 0.000 -0.001
175 C 2 4.000 2.001 2.001 -0.000 -0.001
176 C 2 4.000 2.000 2.000 -0.000 -0.000
177 C 2 4.000 1.998 1.998 -0.000 0.004
178 C 2 4.000 1.985 1.985 -0.000 0.031
179 C 2 4.000 1.909 1.909 -0.000 0.181
180 C 2 4.000 1.920 1.920 0.000 0.160
181 C 2 4.000 1.897 1.897 0.000 0.206
182 C 2 4.000 1.947 1.947 -0.000 0.106
183 C 2 4.000 1.918 1.918 0.000 0.164
184 C 2 4.000 1.972 1.972 0.000 0.056
185 C 2 4.000 1.999 1.999 0.000 0.001
186 C 2 4.000 2.000 2.000 -0.000 -0.001
187 C 2 4.000 1.994 1.994 0.000 0.012
188 C 2 4.000 1.995 1.995 0.000 0.010
189 C 2 4.000 2.000 2.000 0.000 -0.000
190 C 2 4.000 1.998 1.998 -0.000 0.003
191 C 2 4.000 1.864 1.864 -0.000 0.271
192 C 2 4.000 1.915 1.915 -0.000 0.170
193 C 2 4.000 1.988 1.988 -0.000 0.024
194 C 2 4.000 1.998 1.998 -0.000 0.003
195 C 2 4.000 2.000 2.000 0.000 0.000
196 C 2 4.000 1.996 1.996 -0.000 0.008
197 C 2 4.000 2.000 2.000 -0.000 -0.001
198 C 2 4.000 1.997 1.997 0.000 0.005
199 C 2 4.000 1.977 1.977 0.000 0.046
200 C 2 4.000 1.998 1.998 -0.000 0.004
201 C 2 4.000 1.940 1.940 -0.000 0.120
202 C 2 4.000 1.986 1.986 0.000 0.028
203 C 2 4.000 1.962 1.962 -0.000 0.076
204 C 2 4.000 1.931 1.931 0.000 0.138
205 C 2 4.000 1.998 1.998 0.000 0.003
206 C 2 4.000 2.000 2.000 -0.000 -0.001
207 C 2 4.000 1.999 1.999 0.000 0.003
208 C 2 4.000 1.999 1.999 -0.000 0.002
209 C 2 4.000 1.999 1.999 -0.000 0.002
210 C 2 4.000 2.000 2.000 -0.000 -0.001
211 C 2 4.000 1.964 1.964 0.000 0.073
212 C 2 4.000 1.996 1.996 -0.000 0.009
213 C 2 4.000 2.001 2.001 0.000 -0.002
214 C 2 4.000 2.001 2.001 -0.000 -0.001
215 C 2 4.000 1.996 1.996 -0.000 0.007
216 C 2 4.000 1.999 1.999 0.000 0.001
217 C 2 4.000 2.000 2.000 0.000 -0.000
218 C 2 4.000 2.000 2.000 -0.000 0.001
219 C 2 4.000 1.993 1.993 -0.000 0.014
220 C 2 4.000 2.000 2.000 -0.000 0.001
Total Charge 0.016
!-----------------------------------------------------------------------------!
ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5655.210743536890732
-------- Informations at step = 17 ------------
Optimization Method = BFGS
Total Energy = -5655.2107435369
Real energy change = -0.0031479742
Predicted change in energy = -0.0026537662
Scaling factor = 0.5899106337
Step size = 0.2118187167
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 1571.797
Convergence check :
Max. step size = 0.2118187167
Conv. limit for step size = 0.0010000000
Convergence in step size = NO
RMS step size = 0.0302131793
Conv. limit for RMS step = 0.0005000000
Convergence in RMS step = NO
Max. gradient = 0.0057093211
Conv. limit for gradients = 0.0001000000
Conv. for gradients = NO
RMS gradient = 0.0010323727
Conv. limit for RMS grad. = 0.0000500000
Conv. for gradients = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 18
--------------------------
Spin 1
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Spin 2
Number of electrons: 1000
Number of occupied orbitals: 1019
Number of molecular orbitals: 1060
Number of orbital functions: 4780
Number of independent orbital functions: 4780
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Parameters for the always stable predictor-corrector (ASPC) method:
ASPC order: 3
B(1) = 3.000000
B(2) = -3.428571
B(3) = 1.928571
B(4) = -0.571429
B(5) = 0.071429
Extrapolation method: ASPC
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 Broy./Diag. 0.40E+00 26.0 0.02519653 -5655.1998051085 -5.66E+03
2 Broy./Diag. 0.40E+00 34.3 0.02115093 -5655.0100112806 1.90E-01
3 Broy./Diag. 0.40E+00 34.7 0.01095970 -5655.6115443372 -6.02E-01
4 Broy./Diag. 0.40E+00 34.8 0.00510768 -5655.1101142431 5.01E-01
5 Broy./Diag. 0.40E+00 35.0 0.00191515 -5655.2207416201 -1.11E-01
6 Broy./Diag. 0.40E+00 35.3 0.00092067 -5655.2561775366 -3.54E-02
7 Broy./Diag. 0.40E+00 35.5 0.00048031 -5655.2120748654 4.41E-02
8 Broy./Diag. 0.40E+00 36.0 0.00037988 -5655.2169911926 -4.92E-03
9 Broy./Diag. 0.40E+00 36.3 0.00024301 -5655.2173399781 -3.49E-04
10 Broy./Diag. 0.40E+00 36.6 0.00009452 -5655.2130382024 4.30E-03
11 Broy./Diag. 0.40E+00 36.7 0.00008686 -5655.2135040423 -4.66E-04
12 Broy./Diag. 0.40E+00 36.6 0.00010073 -5655.2134225844 8.15E-05
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