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- argument 1 = Au10.nw
- Northwest Computational Chemistry Package (NWChem) 6.6
- ------------------------------------------------------
- Environmental Molecular Sciences Laboratory
- Pacific Northwest National Laboratory
- Richland, WA 99352
- Copyright (c) 1994-2015
- Pacific Northwest National Laboratory
- Battelle Memorial Institute
- NWChem is an open-source computational chemistry package
- distributed under the terms of the
- Educational Community License (ECL) 2.0
- A copy of the license is included with this distribution
- in the LICENSE.TXT file
- ACKNOWLEDGMENT
- --------------
- This software and its documentation were developed at the
- EMSL at Pacific Northwest National Laboratory, a multiprogram
- national laboratory, operated for the U.S. Department of Energy
- by Battelle under Contract Number DE-AC05-76RL01830. Support
- for this work was provided by the Department of Energy Office
- of Biological and Environmental Research, Office of Basic
- Energy Sciences, and the Office of Advanced Scientific Computing.
- Job information
- ---------------
- hostname = jrc0114
- program = /homeb/jiff46/jiff4602/nwchem-6.6/bin/LINUX64/nwchem
- date = Wed Feb 1 15:13:23 2017
- compiled = Fri_Jan_20_19:13:05_2017
- source = /homeb/jiff46/jiff4602/nwchem-6.6
- nwchem branch = 6.6
- nwchem revision = 27646
- ga revision = 10587
- input = Au10.nw
- prefix = C6H4S2.
- data base = ./C6H4S2.db
- status = startup
- nproc = 1024
- time left = -1s
- Memory information
- ------------------
- heap = 65535998 doubles = 500.0 Mbytes
- stack = 65535995 doubles = 500.0 Mbytes
- global = 131072000 doubles = 1000.0 Mbytes (distinct from heap & stack)
- total = 262143993 doubles = 2000.0 Mbytes
- verify = yes
- hardfail = no
- Directory information
- ---------------------
- 0 permanent = .
- 0 scratch = .
- NWChem Input Module
- -------------------
- C6H4S2 between Au10 leads
- -------------------------
- Scaling coordinates for geometry "geometry" by 1.889725989
- (inverse scale = 0.529177249)
- Turning off AUTOSYM since
- SYMMETRY directive was detected!
- Geometry "geometry" -> ""
- -------------------------
- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
- No. Tag Charge X Y Z
- ---- ---------------- ---------- -------------- -------------- --------------
- 1 Au 79.0000 0.00000000 0.00000000 3.53251935
- 2 Au 79.0000 -1.44214500 -0.83262280 1.17750645
- 3 Au 79.0000 1.44214500 -0.83262280 1.17750645
- 4 Au 79.0000 0.00000000 1.66524560 1.17750645
- 5 Au 79.0000 -2.88429000 -1.66524560 -1.17750645
- 6 Au 79.0000 0.00000000 -1.66524560 -1.17750645
- 7 Au 79.0000 2.88429000 -1.66524560 -1.17750645
- 8 Au 79.0000 -1.44214500 0.83262280 -1.17750645
- 9 Au 79.0000 1.44214500 0.83262280 -1.17750645
- 10 Au 79.0000 0.00000000 3.33049120 -1.17750645
- Atomic Mass
- -----------
- Au 196.966600
- Effective nuclear repulsion energy (a.u.) 41277.7440885627
- Nuclear Dipole moment (a.u.)
- ----------------------------
- X Y Z
- ---------------- ---------------- ----------------
- 0.0000000000 0.0000000000 0.0000000000
- XYZ format geometry
- -------------------
- 10
- geometry
- Au 0.00000000 0.00000000 3.53251935
- Au -1.44214500 -0.83262280 1.17750645
- Au 1.44214500 -0.83262280 1.17750645
- Au 0.00000000 1.66524560 1.17750645
- Au -2.88429000 -1.66524560 -1.17750645
- Au 0.00000000 -1.66524560 -1.17750645
- Au 2.88429000 -1.66524560 -1.17750645
- Au -1.44214500 0.83262280 -1.17750645
- Au 1.44214500 0.83262280 -1.17750645
- Au 0.00000000 3.33049120 -1.17750645
- ==============================================================================
- internuclear distances
- ------------------------------------------------------------------------------
- center one | center two | atomic units | angstroms
- ------------------------------------------------------------------------------
- 2 Au | 1 Au | 5.45052 | 2.88429
- 3 Au | 1 Au | 5.45052 | 2.88429
- 3 Au | 2 Au | 5.45052 | 2.88429
- 4 Au | 1 Au | 5.45052 | 2.88429
- 4 Au | 2 Au | 5.45052 | 2.88429
- 4 Au | 3 Au | 5.45052 | 2.88429
- 5 Au | 2 Au | 5.45052 | 2.88429
- 6 Au | 2 Au | 5.45052 | 2.88429
- 6 Au | 3 Au | 5.45052 | 2.88429
- 6 Au | 5 Au | 5.45052 | 2.88429
- 7 Au | 3 Au | 5.45052 | 2.88429
- 7 Au | 6 Au | 5.45052 | 2.88429
- 8 Au | 2 Au | 5.45052 | 2.88429
- 8 Au | 4 Au | 5.45052 | 2.88429
- 8 Au | 5 Au | 5.45052 | 2.88429
- 8 Au | 6 Au | 5.45052 | 2.88429
- 9 Au | 3 Au | 5.45052 | 2.88429
- 9 Au | 4 Au | 5.45052 | 2.88429
- 9 Au | 6 Au | 5.45052 | 2.88429
- 9 Au | 7 Au | 5.45052 | 2.88429
- 9 Au | 8 Au | 5.45052 | 2.88429
- 10 Au | 4 Au | 5.45052 | 2.88429
- 10 Au | 8 Au | 5.45052 | 2.88429
- 10 Au | 9 Au | 5.45052 | 2.88429
- ------------------------------------------------------------------------------
- number of included internuclear distances: 24
- ==============================================================================
- ==============================================================================
- internuclear angles
- ------------------------------------------------------------------------------
- center 1 | center 2 | center 3 | degrees
- ------------------------------------------------------------------------------
- 2 Au | 1 Au | 3 Au | 60.00
- 2 Au | 1 Au | 4 Au | 60.00
- 3 Au | 1 Au | 4 Au | 60.00
- 2 Au | 1 Au | 3 Au | 60.00
- 2 Au | 1 Au | 4 Au | 60.00
- 1 Au | 2 Au | 5 Au | 180.00
- 1 Au | 2 Au | 6 Au | 120.00
- 1 Au | 2 Au | 8 Au | 120.00
- 2 Au | 4 Au | 3 Au | 60.00
- 3 Au | 2 Au | 5 Au | 120.00
- 2 Au | 6 Au | 3 Au | 60.00
- 3 Au | 2 Au | 8 Au | 90.00
- 4 Au | 2 Au | 5 Au | 120.00
- 4 Au | 2 Au | 6 Au | 90.00
- 2 Au | 8 Au | 4 Au | 60.00
- 5 Au | 2 Au | 6 Au | 60.00
- 5 Au | 2 Au | 8 Au | 60.00
- 6 Au | 2 Au | 8 Au | 60.00
- 3 Au | 1 Au | 2 Au | 60.00
- 3 Au | 1 Au | 4 Au | 60.00
- 1 Au | 3 Au | 6 Au | 120.00
- 1 Au | 3 Au | 7 Au | 180.00
- 1 Au | 3 Au | 9 Au | 120.00
- 3 Au | 4 Au | 2 Au | 60.00
- 3 Au | 6 Au | 2 Au | 60.00
- 2 Au | 3 Au | 7 Au | 120.00
- 2 Au | 3 Au | 9 Au | 90.00
- 4 Au | 3 Au | 6 Au | 90.00
- 4 Au | 3 Au | 7 Au | 120.00
- 3 Au | 9 Au | 4 Au | 60.00
- 6 Au | 3 Au | 7 Au | 60.00
- 6 Au | 3 Au | 9 Au | 60.00
- 7 Au | 3 Au | 9 Au | 60.00
- 4 Au | 1 Au | 2 Au | 60.00
- 4 Au | 1 Au | 3 Au | 60.00
- 1 Au | 4 Au | 8 Au | 120.00
- 1 Au | 4 Au | 9 Au | 120.00
- 1 Au | 4 Au | 10 Au | 180.00
- 2 Au | 4 Au | 3 Au | 60.00
- 4 Au | 8 Au | 2 Au | 60.00
- 2 Au | 4 Au | 9 Au | 90.00
- 2 Au | 4 Au | 10 Au | 120.00
- 3 Au | 4 Au | 8 Au | 90.00
- 4 Au | 9 Au | 3 Au | 60.00
- 3 Au | 4 Au | 10 Au | 120.00
- 8 Au | 4 Au | 9 Au | 60.00
- 8 Au | 4 Au | 10 Au | 60.00
- 9 Au | 4 Au | 10 Au | 60.00
- 5 Au | 2 Au | 6 Au | 60.00
- 5 Au | 2 Au | 8 Au | 60.00
- 5 Au | 8 Au | 6 Au | 60.00
- 2 Au | 6 Au | 3 Au | 60.00
- 6 Au | 2 Au | 5 Au | 60.00
- 2 Au | 6 Au | 7 Au | 120.00
- 6 Au | 2 Au | 8 Au | 60.00
- 2 Au | 6 Au | 9 Au | 90.00
- 3 Au | 6 Au | 5 Au | 120.00
- 6 Au | 3 Au | 7 Au | 60.00
- 3 Au | 6 Au | 8 Au | 90.00
- 6 Au | 3 Au | 9 Au | 60.00
- 5 Au | 6 Au | 7 Au | 180.00
- 6 Au | 8 Au | 5 Au | 60.00
- 5 Au | 6 Au | 9 Au | 120.00
- 7 Au | 6 Au | 8 Au | 120.00
- 6 Au | 9 Au | 7 Au | 60.00
- 8 Au | 6 Au | 9 Au | 60.00
- 7 Au | 3 Au | 6 Au | 60.00
- 7 Au | 3 Au | 9 Au | 60.00
- 7 Au | 9 Au | 6 Au | 60.00
- 2 Au | 8 Au | 4 Au | 60.00
- 8 Au | 2 Au | 5 Au | 60.00
- 8 Au | 2 Au | 6 Au | 60.00
- 2 Au | 8 Au | 9 Au | 90.00
- 2 Au | 8 Au | 10 Au | 120.00
- 4 Au | 8 Au | 5 Au | 120.00
- 4 Au | 8 Au | 6 Au | 90.00
- 8 Au | 4 Au | 9 Au | 60.00
- 8 Au | 4 Au | 10 Au | 60.00
- 5 Au | 8 Au | 6 Au | 60.00
- 5 Au | 8 Au | 9 Au | 120.00
- 5 Au | 8 Au | 10 Au | 180.00
- 8 Au | 6 Au | 9 Au | 60.00
- 6 Au | 8 Au | 10 Au | 120.00
- 8 Au | 10 Au | 9 Au | 60.00
- 3 Au | 9 Au | 4 Au | 60.00
- 9 Au | 3 Au | 6 Au | 60.00
- 9 Au | 3 Au | 7 Au | 60.00
- 3 Au | 9 Au | 8 Au | 90.00
- 3 Au | 9 Au | 10 Au | 120.00
- 4 Au | 9 Au | 6 Au | 90.00
- 4 Au | 9 Au | 7 Au | 120.00
- 9 Au | 4 Au | 8 Au | 60.00
- 9 Au | 4 Au | 10 Au | 60.00
- 6 Au | 9 Au | 7 Au | 60.00
- 9 Au | 6 Au | 8 Au | 60.00
- 6 Au | 9 Au | 10 Au | 120.00
- 7 Au | 9 Au | 8 Au | 120.00
- 7 Au | 9 Au | 10 Au | 180.00
- 9 Au | 10 Au | 8 Au | 60.00
- 10 Au | 4 Au | 8 Au | 60.00
- 10 Au | 4 Au | 9 Au | 60.00
- 8 Au | 10 Au | 9 Au | 60.00
- ------------------------------------------------------------------------------
- number of included internuclear angles: 102
- ==============================================================================
- **** WARNING Zero Coefficient **** on atom " Au"
- angular momentum value: 0 standard basis set name: "lanl2dz ecp"
- input line that generated warning:
- 1199: 0.2826000 0.0000000 1.3064399
- Basis "ao basis" -> "" (spherical)
- -----
- Au (Gold)
- ---------
- Exponent Coefficients
- -------------- ---------------------------------------------------------
- 1 S 2.80900000E+00 -1.202156
- 1 S 1.59500000E+00 1.674158
- 1 S 5.32700000E-01 0.352659
- 2 S 2.80900000E+00 1.160848
- 2 S 1.59500000E+00 -1.864285
- 2 S 5.32700000E-01 -1.035623
- 2 S 2.82600000E-01 1.306440
- 3 S 5.98000000E-02 1.000000
- 4 P 3.68400000E+00 -0.280268
- 4 P 1.66600000E+00 0.781840
- 4 P 5.98900000E-01 0.480478
- 5 P 6.83800000E-01 -0.095208
- 5 P 9.77000000E-02 1.029915
- 6 P 2.79000000E-02 1.000000
- 7 D 1.28700000E+00 0.584427
- 7 D 4.33500000E-01 0.529816
- 8 D 1.39600000E-01 1.000000
- Summary of "ao basis" -> "" (spherical)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- Au lanl2dz ecp 8 22 3s3p2d
- ECP "ecp basis" -> "" (spherical)
- -----
- Au (Gold) Replaces 60 electrons
- ----------------------------------
- R-exponent Exponent Coefficients
- ------------ ---------------------------------------------------------
- 1 U L 1.00 622.628796 -60.000000
- 1 U L 2.00 136.284361 -555.529231
- 1 U L 2.00 33.154978 -168.001978
- 1 U L 2.00 9.989489 -63.039987
- 1 U L 2.00 3.048131 -4.251668
- 2 U-s 0.00 194.737430 3.000000
- 2 U-s 1.00 351.532745 38.602088
- 2 U-s 2.00 122.327040 864.837073
- 2 U-s 2.00 32.091462 374.993552
- 2 U-s 2.00 5.245181 289.791010
- 2 U-s 2.00 4.491622 -152.453277
- 3 U-p 0.00 420.615880 2.000000
- 3 U-p 1.00 109.441781 73.888562
- 3 U-p 2.00 34.171428 326.672987
- 3 U-p 2.00 5.987975 126.581459
- 4 U-d 0.00 219.266616 3.000000
- 4 U-d 1.00 122.729779 55.679315
- 4 U-d 2.00 63.106337 449.198734
- 4 U-d 2.00 18.368452 215.026909
- 4 U-d 2.00 4.497284 64.084099
- 5 U-f 0.00 108.550604 4.000000
- 5 U-f 1.00 56.479553 51.806534
- 5 U-f 2.00 29.206916 231.218311
- 5 U-f 2.00 9.544054 119.004739
- 5 U-f 2.00 2.896512 15.342419
- smearing value not found; defaulting to 1d-3 Hartree.
- NWChem DFT Module
- -----------------
- C6H4S2 between Au10 leads
- Summary of "ao basis" -> "ao basis" (spherical)
- ------------------------------------------------------------------------------
- Tag Description Shells Functions and Types
- ---------------- ------------------------------ ------ ---------------------
- Au lanl2dz ecp 8 22 3s3p2d
- Caching 1-el integrals
- General Information
- -------------------
- SCF calculation type: DFT
- Wavefunction type: closed shell.
- No. of atoms : 10
- No. of electrons : 190
- Alpha electrons : 95
- Beta electrons : 95
- Charge : 0
- Spin multiplicity: 1
- Use of symmetry is: off; symmetry adaption is: off
- Maximum number of iterations: 990
- This is a Direct SCF calculation.
- AO basis - number of functions: 220
- number of shells: 80
- Convergence on energy requested: 1.00D-06
- Convergence on density requested: 1.00D-05
- Convergence on gradient requested: 5.00D-04
- XC Information
- --------------
- Slater Exchange Functional 1.000 local
- VWN V Correlation Functional 1.000 local
- Grid Information
- ----------------
- Grid used for XC integration: fine
- Radial quadrature: Mura-Knowles
- Angular quadrature: Lebedev.
- Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
- --- ---------- --------- --------- ---------
- Au 1.35 141 19.0 974
- Grid pruning is: on
- Number of quadrature shells: 1410
- Spatial weights used: Erf1
- Convergence Information
- -----------------------
- Convergence aids based upon iterative change in
- total energy or number of iterations.
- Levelshifting, if invoked, occurs when the
- HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
- DIIS, if invoked, will attempt to extrapolate
- using up to (NFOCK): 10 stored Fock matrices.
- Damping(40%) Levelshifting(0.5) DIIS
- --------------- ------------------- ---------------
- dE on: 0.10+100 ASAP start
- dE off: 0.10D-02 990 iters 990 iters
- Smearing applied: 0.10D-02 (hartree)
- Screening Tolerance Information
- -------------------------------
- Density screening/tol_rho: 1.00D-10
- AO Gaussian exp screening on grid/accAOfunc: 14
- CD Gaussian exp screening on grid/accCDfunc: 20
- XC Gaussian exp screening on grid/accXCfunc: 20
- Schwarz screening/accCoul: 1.00D-08
- WARNING : Found 10 linear dependencies
- S eigenvalue threshold: 1.00000E-05
- Smallest S eigenvalue : -1.31453E-01
- Largest S eigenvalue : -6.83525E-02
- !! The overlap matrix has 10 vectors deemed linearly dependent with
- eigenvalues:
- -1.31D-01-1.22D-01-1.16D-01-9.44D-02-9.32D-02-8.51D-02-8.16D-02-7.94D-02
- -7.54D-02-6.84D-02
- Superposition of Atomic Density Guess
- -------------------------------------
- Sum of atomic energies: -1586.16318547
- Time after variat. SCF: 1.6
- ---------------------------------------------
- Total Density - Mulliken Population Analysis
- ---------------------------------------------
- Atom Charge Shell Charges
- ----------- ------ -------------------------------------------------------
- 1 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 2 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 3 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 4 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 5 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 6 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 7 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 8 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 9 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- 10 Au 19 17.04 1.99 0.46 1.55 5.99 0.01 -0.00 6.49 0.55
- Time prior to 1st pass: 1.7
- sigma= .10D-02 eFermi= -0.27718 T*S= 0.00E+00 nel(1)= 190.00 nel(
- Memory utilization after 1st SCF pass:
- Heap Space remaining (MW): 65.52 65520862
- Stack Space remaining (MW): 65.53 65534412
- convergence iter energy DeltaE RMS-Dens Diis-err time
- ---------------- ----- ----------------- --------- --------- --------- ------
- d=40,ls=0.0,diis 1 -494.6026075258 -2.88D+03 6.23D+00 2.96D+05 8.5
- Grid integrated density: 193.223835840478
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.90667 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 2 -1145.6155261876 -6.51D+02 2.06D+00 1.44D+05 8.8
- Grid integrated density: 192.242129438493
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.27848 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 3 -1399.9832984859 -2.54D+02 4.33D+00 2.29D+05 9.2
- Grid integrated density: 191.557322511585
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.47208 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 4 -1403.7510211526 -3.77D+00 1.66D+00 3.29D+05 9.5
- Grid integrated density: 190.796495532492
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.72767 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 5 -1356.0482794945 4.77D+01 1.61D+00 3.46D+05 9.9
- Grid integrated density: 190.480378600872
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.87199 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 6 -1317.6601070348 3.84D+01 1.68D+00 3.23D+05 10.2
- Grid integrated density: 192.509803700233
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.79021 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 7 -1276.5010754138 4.12D+01 1.72D+00 3.11D+05 10.6
- Grid integrated density: 192.591520230803
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.68225 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 8 -1328.6456015941 -5.21D+01 1.30D+00 2.98D+05 10.9
- Grid integrated density: 191.653059551086
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.69789 T*S= -1.74E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 9 -1335.8338594935 -7.19D+00 1.20D+00 3.29D+05 11.3
- Grid integrated density: 191.365618167810
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.73366 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 10 -1307.3962885912 2.84D+01 1.99D+00 3.36D+05 11.6
- Grid integrated density: 191.424778994725
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.25103 T*S= -5.53E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 11 -1276.8597744809 3.05D+01 1.97D+00 3.28D+05 11.9
- Grid integrated density: 193.581013853504
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.72429 T*S= -6.09E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 12 -1261.4987630010 1.54D+01 2.12D+00 2.97D+05 12.3
- Grid integrated density: 192.806106349253
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.07077 T*S= -1.35E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 13 -1352.8227577322 -9.13D+01 1.74D+00 2.80D+05 12.6
- Grid integrated density: 192.140788689079
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.73357 T*S= -1.69E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 14 -1311.5871135086 4.12D+01 1.30D+00 2.94D+05 12.9
- Grid integrated density: 192.019199975081
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42832 T*S= -1.15E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 15 -1338.5314134128 -2.69D+01 1.67D+00 3.19D+05 13.3
- Grid integrated density: 192.642054887038
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31218 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 16 -1321.1619183301 1.74D+01 1.67D+00 3.24D+05 13.6
- Grid integrated density: 192.241642537101
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.66107 T*S= -9.04E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 17 -1327.5610891738 -6.40D+00 2.34D+00 2.88D+05 13.9
- Grid integrated density: 192.858857240476
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.86445 T*S= -5.12E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 18 -1365.0116889650 -3.75D+01 1.77D+00 2.92D+05 14.2
- Grid integrated density: 191.887547057179
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.77153 T*S= -2.69E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 19 -1376.7254815531 -1.17D+01 1.47D+00 3.07D+05 14.6
- Grid integrated density: 191.638273700505
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.53184 T*S= -5.72E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 20 -1357.0074461122 1.97D+01 1.96D+00 3.29D+05 14.9
- Grid integrated density: 192.529744826428
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56220 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 21 -1332.1556829444 2.49D+01 1.84D+00 3.30D+05 15.3
- Grid integrated density: 192.585946451994
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.63207 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 22 -1328.8663031011 3.29D+00 1.92D+00 3.01D+05 15.6
- Grid integrated density: 192.344520645525
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.03931 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 23 -1323.1822313488 5.68D+00 1.82D+00 3.10D+05 15.9
- Grid integrated density: 191.835569515804
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60541 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 24 -1355.3674556022 -3.22D+01 1.54D+00 3.09D+05 16.3
- Grid integrated density: 192.468119996158
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27295 T*S= -7.88E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 25 -1315.7331913455 3.96D+01 1.89D+00 3.07D+05 16.6
- Grid integrated density: 192.151036670816
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37810 T*S= -7.72E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 26 -1324.6799825588 -8.95D+00 1.56D+00 2.99D+05 16.9
- Grid integrated density: 192.721510457045
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.14825 T*S= -7.37E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 27 -1305.0225795229 1.97D+01 1.85D+00 3.01D+05 17.3
- Grid integrated density: 192.120151172262
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.69798 T*S= -1.39E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 28 -1354.2070546469 -4.92D+01 1.43D+00 2.79D+05 17.6
- Grid integrated density: 192.386507512060
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.78525 T*S= -1.45E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 29 -1355.6770402212 -1.47D+00 2.10D+00 3.04D+05 17.9
- Grid integrated density: 192.997007534234
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57349 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 30 -1338.8504568458 1.68D+01 1.34D+00 3.04D+05 18.3
- Grid integrated density: 192.176152345178
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.73309 T*S= -3.23E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 31 -1354.7135544223 -1.59D+01 1.64D+00 3.10D+05 18.6
- Grid integrated density: 192.384643311092
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.69733 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 32 -1332.4681853456 2.22D+01 1.57D+00 3.07D+05 18.9
- Grid integrated density: 191.888900258703
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.70631 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 33 -1327.1566485894 5.31D+00 1.60D+00 2.92D+05 19.3
- Grid integrated density: 193.339219241163
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57762 T*S= -6.88E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 34 -1326.4319082309 7.25D-01 1.94D+00 2.98D+05 19.6
- Grid integrated density: 192.804003151581
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56799 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 35 -1376.7127159623 -5.03D+01 1.51D+00 2.97D+05 19.9
- Grid integrated density: 192.280002184339
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40424 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 36 -1374.9753430804 1.74D+00 1.72D+00 3.06D+05 20.3
- Grid integrated density: 191.484760063747
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40356 T*S= -2.62E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 37 -1363.8210056823 1.12D+01 1.49D+00 3.14D+05 20.6
- Grid integrated density: 192.322789353964
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= 0.01056 T*S= -1.06E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 38 -1335.6864262439 2.81D+01 2.55D+00 3.16D+05 20.9
- Grid integrated density: 192.932633885736
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.03470 T*S= -9.03E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 39 -1305.9567022371 2.97D+01 1.91D+00 2.87D+05 21.3
- Grid integrated density: 192.352508932578
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.05937 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 40 -1355.8118454127 -4.99D+01 1.95D+00 3.00D+05 21.6
- Grid integrated density: 191.836017421017
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.13609 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 41 -1330.3492043151 2.55D+01 1.97D+00 3.01D+05 21.9
- Grid integrated density: 191.121554090345
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.21042 T*S= -6.29E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 42 -1321.6881582291 8.66D+00 1.74D+00 3.12D+05 22.3
- Grid integrated density: 193.111847178661
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.05476 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 43 -1309.3219583546 1.24D+01 1.87D+00 3.04D+05 22.6
- Grid integrated density: 192.752273043798
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.15069 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 44 -1323.5351905561 -1.42D+01 1.50D+00 2.99D+05 22.9
- Grid integrated density: 192.326196154526
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.16020 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 45 -1320.6082004209 2.93D+00 2.09D+00 3.03D+05 23.3
- Grid integrated density: 191.746813344027
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.10555 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 46 -1334.1681103923 -1.36D+01 1.09D+00 2.97D+05 23.6
- Grid integrated density: 192.288216638334
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.08328 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 47 -1305.2929642169 2.89D+01 1.71D+00 3.15D+05 23.9
- Grid integrated density: 193.169795001920
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56489 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 48 -1295.3528290392 9.94D+00 1.93D+00 2.82D+05 24.2
- Grid integrated density: 192.173485428830
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23140 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 49 -1357.3968937215 -6.20D+01 2.70D+00 2.96D+05 24.6
- Grid integrated density: 192.651231027376
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34503 T*S= -1.63E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 50 -1243.9301974210 1.13D+02 2.40D+00 2.98D+05 24.9
- Grid integrated density: 192.011449421227
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41302 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 51 -1317.8436327232 -7.39D+01 1.81D+00 2.88D+05 25.3
- Grid integrated density: 192.767900754308
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39972 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 52 -1343.3493015697 -2.55D+01 1.71D+00 3.00D+05 25.6
- Grid integrated density: 192.969189455923
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55977 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 53 -1345.2389845966 -1.89D+00 1.93D+00 2.86D+05 25.9
- Grid integrated density: 192.044991728125
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.58048 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 54 -1353.1470830956 -7.91D+00 1.89D+00 2.99D+05 26.3
- Grid integrated density: 191.630959567851
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.68660 T*S= -2.69E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 55 -1352.7160937102 4.31D-01 1.57D+00 3.06D+05 26.6
- Grid integrated density: 191.596270359892
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -1.02551 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 56 -1332.9412232861 1.98D+01 2.12D+00 3.06D+05 26.9
- Grid integrated density: 192.644276028091
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.62420 T*S= -1.16E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 57 -1288.4058975913 4.45D+01 1.72D+00 3.02D+05 27.3
- Grid integrated density: 192.643833713134
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.67515 T*S= -4.10E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 58 -1302.0665428398 -1.37D+01 2.09D+00 2.96D+05 27.6
- Grid integrated density: 192.385546048347
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.91658 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 59 -1315.9825577130 -1.39D+01 2.00D+00 3.12D+05 27.9
- Grid integrated density: 191.894462283445
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.77227 T*S= -3.63E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 60 -1263.2394604317 5.27D+01 1.36D+00 3.09D+05 28.3
- Grid integrated density: 193.186592598166
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37654 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 61 -1289.7931372504 -2.66D+01 2.18D+00 3.09D+05 28.6
- Grid integrated density: 193.029103832333
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48599 T*S= -1.54E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 62 -1354.5848192469 -6.48D+01 1.80D+00 2.83D+05 28.9
- Grid integrated density: 192.486540707891
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42521 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 63 -1365.2294685337 -1.06D+01 2.12D+00 2.95D+05 29.3
- Grid integrated density: 192.601427750492
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44670 T*S= -1.59E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 64 -1344.1649125029 2.11D+01 2.09D+00 3.02D+05 29.6
- Grid integrated density: 192.578166279261
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38880 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 65 -1332.9176146872 1.12D+01 1.89D+00 3.16D+05 29.9
- Grid integrated density: 192.941920081084
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32758 T*S= -2.40E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 66 -1325.1944942134 7.72D+00 2.12D+00 3.10D+05 30.2
- Grid integrated density: 192.423104293170
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29953 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 67 -1345.8547835502 -2.07D+01 2.11D+00 2.98D+05 30.6
- Grid integrated density: 192.125694612930
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46444 T*S= -3.36E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 68 -1358.1851385252 -1.23D+01 1.82D+00 2.97D+05 30.9
- Grid integrated density: 192.281204078032
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44848 T*S= -1.96E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 69 -1332.8432776617 2.53D+01 1.91D+00 2.94D+05 31.2
- Grid integrated density: 192.613209691846
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39096 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 70 -1336.0401064686 -3.20D+00 1.89D+00 3.03D+05 31.5
- Grid integrated density: 192.633870059794
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43864 T*S= -1.48E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 71 -1342.1977603855 -6.16D+00 1.65D+00 3.09D+05 31.8
- Grid integrated density: 192.039680556855
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42792 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 72 -1358.9358964507 -1.67D+01 1.89D+00 3.13D+05 32.2
- Grid integrated density: 192.192119428400
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34829 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 73 -1356.3623333565 2.57D+00 1.79D+00 2.98D+05 32.5
- Grid integrated density: 192.163692189290
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31492 T*S= -1.22E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 74 -1361.8600525610 -5.50D+00 1.79D+00 2.85D+05 32.8
- Grid integrated density: 192.514960838259
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31893 T*S= -2.48E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 75 -1355.8625755748 6.00D+00 1.82D+00 2.96D+05 33.1
- Grid integrated density: 192.031680812215
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25271 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 76 -1357.2381859065 -1.38D+00 1.53D+00 3.22D+05 33.5
- Grid integrated density: 191.708914389626
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24449 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 77 -1350.0652412424 7.17D+00 2.03D+00 3.18D+05 33.8
- Grid integrated density: 192.221757537360
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29639 T*S= -3.12E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 78 -1353.0840002856 -3.02D+00 1.65D+00 2.93D+05 34.1
- Grid integrated density: 192.879909500758
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23039 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 79 -1347.7732331875 5.31D+00 2.22D+00 2.91D+05 34.5
- Grid integrated density: 193.094260001243
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20462 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 80 -1355.0257301200 -7.25D+00 1.77D+00 3.12D+05 34.8
- Grid integrated density: 191.770311294317
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21174 T*S= -1.06E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 81 -1356.8927907637 -1.87D+00 1.71D+00 3.31D+05 35.1
- Grid integrated density: 192.105817439394
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35918 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 82 -1294.6468565185 6.22D+01 1.95D+00 3.11D+05 35.5
- Grid integrated density: 192.377997442221
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29654 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 83 -1337.9373287220 -4.33D+01 1.83D+00 2.89D+05 35.8
- Grid integrated density: 192.893473587985
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22365 T*S= -4.02E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 84 -1368.3742039258 -3.04D+01 1.85D+00 2.79D+05 36.1
- Grid integrated density: 192.619747344762
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30801 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 85 -1379.7008034177 -1.13D+01 1.69D+00 3.10D+05 36.5
- Grid integrated density: 191.661717680315
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40230 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 86 -1345.2768598816 3.44D+01 1.81D+00 3.32D+05 36.8
- Grid integrated density: 192.156123337087
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29306 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 87 -1300.7559343585 4.45D+01 1.69D+00 3.17D+05 37.1
- Grid integrated density: 193.046372717661
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33461 T*S= -2.40E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 88 -1326.2894455143 -2.55D+01 2.10D+00 2.95D+05 37.5
- Grid integrated density: 192.508950069188
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34875 T*S= -3.64E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 89 -1359.9632691149 -3.37D+01 1.79D+00 2.77D+05 37.8
- Grid integrated density: 191.920778380970
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43714 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 90 -1373.4302390479 -1.35D+01 1.84D+00 3.17D+05 38.1
- Grid integrated density: 191.843594188018
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43643 T*S= -1.77E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 91 -1336.3867675210 3.70D+01 1.97D+00 3.33D+05 38.5
- Grid integrated density: 192.118627707881
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49638 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 92 -1317.4609642641 1.89D+01 1.53D+00 3.20D+05 38.8
- Grid integrated density: 192.806766943211
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26899 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 93 -1282.8486743173 3.46D+01 2.25D+00 2.88D+05 39.1
- Grid integrated density: 192.277288552130
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36641 T*S= -1.84E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 94 -1354.5321895500 -7.17D+01 1.90D+00 2.71D+05 39.5
- Grid integrated density: 191.555856714375
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35149 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 95 -1368.9876612515 -1.45D+01 1.69D+00 2.99D+05 39.8
- Grid integrated density: 192.296261953541
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37454 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 96 -1348.1966381515 2.08D+01 1.88D+00 3.15D+05 40.1
- Grid integrated density: 191.890639944336
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26748 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 97 -1335.7785537539 1.24D+01 1.74D+00 3.18D+05 40.5
- Grid integrated density: 191.897403916955
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25762 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 98 -1341.3012057233 -5.52D+00 2.06D+00 3.00D+05 40.8
- Grid integrated density: 191.809079739712
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.53240 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 99 -1354.6899360686 -1.34D+01 1.63D+00 2.95D+05 41.1
- Grid integrated density: 192.722780684425
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42648 T*S= -1.44E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 100 -1314.6275750594 4.01D+01 1.96D+00 3.02D+05 41.4
- Grid integrated density: 192.636873826282
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31950 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 101 -1337.7136782029 -2.31D+01 1.93D+00 3.04D+05 41.8
- Grid integrated density: 192.208745754115
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33425 T*S= -2.68E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 102 -1334.7080024390 3.01D+00 2.18D+00 3.08D+05 42.1
- Grid integrated density: 191.750860437987
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39177 T*S= -4.99E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 103 -1341.3402181844 -6.63D+00 1.71D+00 3.13D+05 42.4
- Grid integrated density: 191.723394881461
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46755 T*S= -4.05E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 104 -1348.4061469786 -7.07D+00 2.08D+00 3.10D+05 42.7
- Grid integrated density: 192.702410797374
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37954 T*S= -8.18E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 105 -1334.8390069653 1.36D+01 1.58D+00 2.99D+05 43.0
- Grid integrated density: 192.160798242794
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39208 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 106 -1365.3946117429 -3.06D+01 1.76D+00 3.15D+05 43.3
- Grid integrated density: 192.165472178163
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42984 T*S= -1.26E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 107 -1329.7211525147 3.57D+01 1.93D+00 3.10D+05 43.7
- Grid integrated density: 191.971293407428
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36559 T*S= -9.21E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 108 -1315.1979574564 1.45D+01 1.41D+00 3.11D+05 44.0
- Grid integrated density: 193.317315354825
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23239 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 109 -1298.8096792242 1.64D+01 1.80D+00 2.78D+05 44.3
- Grid integrated density: 193.102684803480
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24139 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 110 -1365.2843632970 -6.65D+01 1.75D+00 2.76D+05 44.7
- Grid integrated density: 192.081095011734
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27334 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 111 -1367.8324845019 -2.55D+00 1.50D+00 3.04D+05 45.0
- Grid integrated density: 191.756298114125
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24193 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 112 -1343.2273187293 2.46D+01 1.69D+00 3.09D+05 45.3
- Grid integrated density: 191.226390117445
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22022 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 113 -1344.0799017183 -8.53D-01 1.95D+00 3.13D+05 45.6
- Grid integrated density: 192.403070547856
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17728 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 114 -1334.1318138433 9.95D+00 1.66D+00 2.97D+05 45.9
- Grid integrated density: 192.368341786697
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23279 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 115 -1365.6214810216 -3.15D+01 2.14D+00 3.00D+05 46.3
- Grid integrated density: 192.489061781995
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.07149 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 116 -1355.4348145041 1.02D+01 1.59D+00 3.05D+05 46.6
- Grid integrated density: 191.798895587899
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19314 T*S= -7.35E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 117 -1362.3051353933 -6.87D+00 1.47D+00 3.09D+05 46.9
- Grid integrated density: 192.579271553647
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29850 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 118 -1347.0011253374 1.53D+01 1.62D+00 3.13D+05 47.2
- Grid integrated density: 192.327926749882
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56759 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 119 -1347.5369103451 -5.36D-01 1.52D+00 3.10D+05 47.5
- Grid integrated density: 191.941517059673
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43954 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 120 -1339.7595376509 7.78D+00 2.22D+00 2.94D+05 47.9
- Grid integrated density: 192.161773980047
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35047 T*S= -2.66E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 121 -1339.8176476705 -5.81D-02 1.94D+00 2.90D+05 48.2
- Grid integrated density: 191.763362384858
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36146 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 122 -1357.1183210153 -1.73D+01 1.69D+00 3.00D+05 48.5
- Grid integrated density: 192.779909121753
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39173 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 123 -1348.5883902382 8.53D+00 1.65D+00 3.07D+05 48.8
- Grid integrated density: 192.128497186242
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39120 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 124 -1351.3499813932 -2.76D+00 1.53D+00 3.14D+05 49.2
- Grid integrated density: 191.868993731530
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41530 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 125 -1341.5751777379 9.77D+00 1.91D+00 3.12D+05 49.5
- Grid integrated density: 192.208248200022
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30092 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 126 -1345.1420615000 -3.57D+00 1.59D+00 2.86D+05 49.8
- Grid integrated density: 193.492152663190
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25134 T*S= -1.94E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 127 -1355.1345622773 -9.99D+00 1.86D+00 2.91D+05 50.1
- Grid integrated density: 193.188042906579
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24925 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 128 -1382.9279912148 -2.78D+01 1.65D+00 2.92D+05 50.5
- Grid integrated density: 191.995625012263
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20161 T*S= -1.02E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 129 -1374.2249512090 8.70D+00 1.70D+00 3.13D+05 50.8
- Grid integrated density: 191.062855241780
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42812 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 130 -1333.9650190770 4.03D+01 1.89D+00 3.07D+05 51.1
- Grid integrated density: 191.474219543859
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38770 T*S= -1.85E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 131 -1323.9557699915 1.00D+01 1.99D+00 2.87D+05 51.4
- Grid integrated density: 193.243339775228
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26863 T*S= -8.71E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 132 -1356.7105053241 -3.28D+01 1.49D+00 2.83D+05 51.8
- Grid integrated density: 192.865086924577
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30284 T*S= -1.17E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 133 -1388.5814487577 -3.19D+01 1.61D+00 2.95D+05 52.1
- Grid integrated density: 191.614147653105
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31910 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 134 -1377.8267979300 1.08D+01 1.72D+00 3.14D+05 52.4
- Grid integrated density: 191.860694374006
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35501 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 135 -1340.4490577704 3.74D+01 1.63D+00 3.13D+05 52.7
- Grid integrated density: 193.260188207128
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27823 T*S= -1.64E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 136 -1327.4509977749 1.30D+01 1.69D+00 2.95D+05 53.0
- Grid integrated density: 192.646613202372
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37833 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 137 -1377.3756025750 -4.99D+01 1.58D+00 2.85D+05 53.4
- Grid integrated density: 192.284954465354
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34949 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 138 -1371.3649599425 6.01D+00 1.68D+00 3.06D+05 53.7
- Grid integrated density: 191.495085850458
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38803 T*S= -4.64E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 139 -1345.6948149073 2.57D+01 1.96D+00 3.20D+05 54.0
- Grid integrated density: 191.582518813401
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39557 T*S= -9.47E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 140 -1309.5133153890 3.62D+01 2.20D+00 3.17D+05 54.3
- Grid integrated density: 192.791142275480
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29988 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 141 -1289.8354171052 1.97D+01 1.98D+00 2.97D+05 54.7
- Grid integrated density: 192.788570975093
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33668 T*S= -5.24E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 142 -1343.8843119472 -5.40D+01 2.11D+00 2.78D+05 55.0
- Grid integrated density: 192.180154780262
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32726 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 143 -1362.0208962061 -1.81D+01 1.67D+00 2.99D+05 55.3
- Grid integrated density: 191.688434842896
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33433 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 144 -1349.3966310926 1.26D+01 1.85D+00 3.16D+05 55.6
- Grid integrated density: 192.902845523768
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31121 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 145 -1331.0022815026 1.84D+01 1.64D+00 3.08D+05 56.0
- Grid integrated density: 192.444248960106
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36710 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 146 -1358.7876511222 -2.78D+01 1.45D+00 3.00D+05 56.3
- Grid integrated density: 192.136964091396
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46088 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 147 -1362.3297301753 -3.54D+00 2.20D+00 2.99D+05 56.6
- Grid integrated density: 192.052214201610
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31095 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 148 -1359.0623681860 3.27D+00 1.49D+00 2.91D+05 57.0
- Grid integrated density: 192.294957145543
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35833 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 149 -1349.5418997973 9.52D+00 1.99D+00 3.06D+05 57.3
- Grid integrated density: 192.609604392459
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34605 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 150 -1361.8652581447 -1.23D+01 1.51D+00 3.03D+05 57.6
- Grid integrated density: 191.786401629818
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34800 T*S= -5.59E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 151 -1369.8151695630 -7.95D+00 1.51D+00 3.17D+05 57.9
- Grid integrated density: 192.191281380251
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20447 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 152 -1330.2113308892 3.96D+01 1.90D+00 3.11D+05 58.3
- Grid integrated density: 192.060712224659
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.52369 T*S= -6.27E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 153 -1344.6511926161 -1.44D+01 1.66D+00 2.74D+05 58.6
- Grid integrated density: 193.388728916920
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57381 T*S= -9.93E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 154 -1345.1054331613 -4.54D-01 1.91D+00 2.93D+05 58.9
- Grid integrated density: 192.804643255143
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54757 T*S= -6.84E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 155 -1310.2745825250 3.48D+01 1.74D+00 3.03D+05 59.2
- Grid integrated density: 191.567385284382
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.52932 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 156 -1299.1671614353 1.11D+01 2.13D+00 3.20D+05 59.6
- Grid integrated density: 190.992226667310
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.52186 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 157 -1270.0384571372 2.91D+01 2.02D+00 3.07D+05 59.9
- Grid integrated density: 193.036711239336
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42260 T*S= -6.95E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 158 -1302.4404492468 -3.24D+01 2.06D+00 2.92D+05 60.2
- Grid integrated density: 193.621320278668
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37302 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 159 -1365.4046369221 -6.30D+01 1.48D+00 2.79D+05 60.5
- Grid integrated density: 192.500567306681
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40924 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 160 -1386.2986061231 -2.09D+01 1.87D+00 3.13D+05 60.8
- Grid integrated density: 191.366784847097
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40666 T*S= -2.88E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 161 -1352.5551598065 3.37D+01 1.77D+00 3.22D+05 61.2
- Grid integrated density: 190.838574194740
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40077 T*S= -6.00E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 162 -1306.9757851997 4.56D+01 2.09D+00 3.07D+05 61.5
- Grid integrated density: 193.008452499191
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24525 T*S= -5.88E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 163 -1329.5315110595 -2.26D+01 1.76D+00 2.83D+05 61.8
- Grid integrated density: 193.325929506883
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35263 T*S= -1.69E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 164 -1361.0862627423 -3.16D+01 1.39D+00 2.73D+05 62.1
- Grid integrated density: 192.184061836112
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39780 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 165 -1404.6047674949 -4.35D+01 1.93D+00 3.13D+05 62.5
- Grid integrated density: 191.132387709400
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39372 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 166 -1327.2745495371 7.73D+01 1.74D+00 3.30D+05 62.8
- Grid integrated density: 191.899098859245
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43409 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 167 -1220.2372649801 1.07D+02 1.99D+00 3.12D+05 63.1
- Grid integrated density: 193.468446019038
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43216 T*S= -1.51E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 168 -1178.4138530497 4.18D+01 2.01D+00 2.89D+05 63.5
- Grid integrated density: 193.228462680056
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37357 T*S= -5.37E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 169 -1278.8967230830 -1.00D+02 1.73D+00 2.70D+05 63.8
- Grid integrated density: 192.153804152716
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42938 T*S= -5.63E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 170 -1360.6115647138 -8.17D+01 1.85D+00 3.09D+05 64.1
- Grid integrated density: 191.414851834856
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44532 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 171 -1334.1626441155 2.64D+01 1.64D+00 3.17D+05 64.4
- Grid integrated density: 192.982280831052
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35994 T*S= -6.66E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 172 -1323.8291677655 1.03D+01 1.65D+00 3.11D+05 64.8
- Grid integrated density: 192.627769893948
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43029 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 173 -1351.9318140313 -2.81D+01 1.57D+00 2.87D+05 65.1
- Grid integrated density: 192.766912308493
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43752 T*S= -4.65E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 174 -1373.0192997202 -2.11D+01 1.96D+00 2.88D+05 65.4
- Grid integrated density: 191.865252930331
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.68933 T*S= -1.73E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 175 -1276.5828062530 9.64D+01 1.45D+00 3.03D+05 65.7
- Grid integrated density: 192.014250892475
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.72835 T*S= -8.80E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 176 -1333.0595454226 -5.65D+01 1.66D+00 3.11D+05 66.1
- Grid integrated density: 192.826187597323
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.79163 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 177 -1327.6742948411 5.39D+00 1.78D+00 3.05D+05 66.4
- Grid integrated density: 192.230367436969
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.72708 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 178 -1311.0718382841 1.66D+01 1.81D+00 3.04D+05 66.7
- Grid integrated density: 192.930312711291
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30320 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 179 -1274.2312399747 3.68D+01 2.35D+00 3.06D+05 67.0
- Grid integrated density: 192.139709559360
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42338 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 180 -1337.0225720905 -6.28D+01 1.87D+00 3.03D+05 67.4
- Grid integrated density: 192.281722078550
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41368 T*S= -5.33E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 181 -1343.8377574925 -6.82D+00 2.02D+00 3.06D+05 67.7
- Grid integrated density: 192.631996198448
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33881 T*S= -8.82E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 182 -1358.3323039296 -1.45D+01 1.55D+00 3.03D+05 68.0
- Grid integrated density: 191.632045160771
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27950 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 183 -1346.9195258503 1.14D+01 1.68D+00 3.07D+05 68.4
- Grid integrated density: 191.944182930662
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.73189 T*S= -5.35E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 184 -1322.5048220953 2.44D+01 2.24D+00 3.07D+05 68.7
- Grid integrated density: 193.078052949284
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35137 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 185 -1315.1344930977 7.37D+00 1.84D+00 2.97D+05 69.0
- Grid integrated density: 193.207494332084
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32536 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 186 -1360.0666037883 -4.49D+01 1.76D+00 3.08D+05 69.4
- Grid integrated density: 192.296580643253
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33203 T*S= -1.11E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 187 -1376.2542466335 -1.62D+01 1.62D+00 3.15D+05 69.7
- Grid integrated density: 191.248484961189
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25992 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 188 -1341.9319866923 3.43D+01 1.22D+00 3.15D+05 70.1
- Grid integrated density: 192.368857491578
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23960 T*S= -4.96E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 189 -1312.1937146045 2.97D+01 1.91D+00 3.00D+05 70.4
- Grid integrated density: 193.120488628085
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25862 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 190 -1366.4881946603 -5.43D+01 2.11D+00 2.76D+05 70.7
- Grid integrated density: 193.076862688443
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.14051 T*S= -4.48E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 191 -1381.6286534913 -1.51D+01 1.44D+00 2.92D+05 71.1
- Grid integrated density: 191.922241506317
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23150 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 192 -1386.0427218425 -4.41D+00 2.00D+00 3.23D+05 71.4
- Grid integrated density: 191.098752274538
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33253 T*S= -1.81E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 193 -1350.9245982601 3.51D+01 1.63D+00 3.29D+05 71.7
- Grid integrated density: 192.384560178628
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28443 T*S= -4.76E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 194 -1266.7706379071 8.42D+01 2.16D+00 2.93D+05 72.1
- Grid integrated density: 193.092170525168
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22835 T*S= -1.22E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 195 -1336.0206619963 -6.93D+01 2.35D+00 2.68D+05 72.4
- Grid integrated density: 192.790507749102
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.15921 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 196 -1389.1736740063 -5.32D+01 1.47D+00 2.74D+05 72.7
- Grid integrated density: 191.612162892678
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17353 T*S= -5.67E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 197 -1390.0479614404 -8.74D-01 1.49D+00 3.10D+05 73.1
- Grid integrated density: 190.868240841572
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.15011 T*S= -2.07E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 198 -1350.8453560620 3.92D+01 1.84D+00 3.21D+05 73.4
- Grid integrated density: 191.917588235477
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24744 T*S= -4.65E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 199 -1306.2103896445 4.46D+01 1.68D+00 2.93D+05 73.7
- Grid integrated density: 193.870896751243
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17331 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 200 -1338.0557067952 -3.18D+01 1.62D+00 2.82D+05 74.1
- Grid integrated density: 192.933582396993
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.18451 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 201 -1397.8752308066 -5.98D+01 1.38D+00 2.82D+05 74.4
- Grid integrated density: 191.715057191384
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25475 T*S= -6.08E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 202 -1392.2537909964 5.62D+00 1.41D+00 3.20D+05 74.7
- Grid integrated density: 192.077530791389
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26835 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 203 -1332.3320874047 5.99D+01 1.76D+00 3.24D+05 75.0
- Grid integrated density: 192.974342642223
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40622 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 204 -1312.4128624282 1.99D+01 1.44D+00 2.94D+05 75.4
- Grid integrated density: 193.657650430414
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30580 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 205 -1304.7499331758 7.66D+00 2.04D+00 2.71D+05 75.7
- Grid integrated density: 192.764135744549
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25692 T*S= -3.13E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 206 -1382.6804421000 -7.79D+01 1.40D+00 2.82D+05 76.1
- Grid integrated density: 191.529899169079
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35734 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 207 -1378.1451268590 4.54D+00 1.52D+00 3.18D+05 76.4
- Grid integrated density: 192.146786199339
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30137 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 208 -1316.9413135953 6.12D+01 1.60D+00 3.15D+05 76.7
- Grid integrated density: 192.690587159831
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29276 T*S= -1.23E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 209 -1320.5681842055 -3.63D+00 1.70D+00 3.12D+05 77.1
- Grid integrated density: 193.281239765966
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.16985 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 210 -1310.2579485678 1.03D+01 1.89D+00 2.92D+05 77.4
- Grid integrated density: 192.402202893762
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28051 T*S= -9.05E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 211 -1355.0822097217 -4.48D+01 1.72D+00 2.81D+05 77.7
- Grid integrated density: 191.798392248913
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27045 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 212 -1303.4675056724 5.16D+01 1.99D+00 2.99D+05 78.1
- Grid integrated density: 191.984291005495
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36371 T*S= -7.09E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 213 -1328.9554756476 -2.55D+01 1.63D+00 3.12D+05 78.4
- Grid integrated density: 192.167358103720
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33762 T*S= -2.26E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 214 -1316.1882755859 1.28D+01 1.95D+00 2.99D+05 78.8
- Grid integrated density: 192.298178568577
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45369 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 215 -1326.1704572014 -9.98D+00 2.00D+00 2.95D+05 79.1
- Grid integrated density: 192.228969280862
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38889 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 216 -1327.4189250572 -1.25D+00 2.05D+00 2.82D+05 79.4
- Grid integrated density: 192.656828577716
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37678 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 217 -1290.4037101158 3.70D+01 2.16D+00 2.96D+05 79.8
- Grid integrated density: 191.990228480871
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36059 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 218 -1344.5265314591 -5.41D+01 1.62D+00 3.15D+05 80.1
- Grid integrated density: 192.099767798433
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33287 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 219 -1323.4170798213 2.11D+01 1.95D+00 3.18D+05 80.5
- Grid integrated density: 192.288767905519
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34772 T*S= -1.87E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 220 -1307.5950235936 1.58D+01 1.56D+00 3.00D+05 80.8
- Grid integrated density: 192.432103645297
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51388 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 221 -1327.7165780980 -2.01D+01 2.14D+00 2.95D+05 81.1
- Grid integrated density: 192.736511009459
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37656 T*S= -1.62E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 222 -1366.0486134848 -3.83D+01 1.55D+00 2.83D+05 81.5
- Grid integrated density: 192.269093860693
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36481 T*S= -8.42E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 223 -1363.7022995676 2.35D+00 1.81D+00 3.16D+05 81.8
- Grid integrated density: 191.892850545597
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36332 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 224 -1324.7040912856 3.90D+01 1.71D+00 3.02D+05 82.2
- Grid integrated density: 191.985503586728
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49331 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 225 -1329.3730288975 -4.67D+00 1.43D+00 3.08D+05 82.5
- Grid integrated density: 193.261851376021
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39142 T*S= -4.52E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 226 -1295.9654246106 3.34D+01 2.25D+00 2.90D+05 82.8
- Grid integrated density: 192.799010507950
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41549 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 227 -1336.1209530850 -4.02D+01 1.51D+00 2.71D+05 83.2
- Grid integrated density: 192.452713743977
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32479 T*S= -1.27E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 228 -1364.3291489196 -2.82D+01 1.59D+00 2.91D+05 83.5
- Grid integrated density: 191.676974050730
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38456 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 229 -1350.5583073684 1.38D+01 1.62D+00 3.12D+05 83.8
- Grid integrated density: 191.940423799328
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29988 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 230 -1298.5917518561 5.20D+01 1.85D+00 3.03D+05 84.2
- Grid integrated density: 192.411256329300
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32907 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 231 -1319.3010674080 -2.07D+01 2.09D+00 2.84D+05 84.5
- Grid integrated density: 192.229813547249
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30958 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 232 -1348.5281110306 -2.92D+01 2.01D+00 2.90D+05 84.9
- Grid integrated density: 192.058620996335
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31763 T*S= -7.15E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 233 -1371.1694713018 -2.26D+01 1.54D+00 2.98D+05 85.2
- Grid integrated density: 191.494799440619
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36132 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 234 -1343.7806519263 2.74D+01 1.84D+00 3.18D+05 85.6
- Grid integrated density: 192.729815874047
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25988 T*S= -1.14E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 235 -1290.5942629202 5.32D+01 1.95D+00 3.04D+05 85.9
- Grid integrated density: 192.760274412841
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29685 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 236 -1314.8316934963 -2.42D+01 1.65D+00 2.96D+05 86.2
- Grid integrated density: 192.343465181004
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34128 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 237 -1339.2638879642 -2.44D+01 2.00D+00 3.00D+05 86.6
- Grid integrated density: 192.118797571738
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39698 T*S= -4.29E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 238 -1370.4895716584 -3.12D+01 1.45D+00 2.96D+05 86.9
- Grid integrated density: 192.433227294937
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32823 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 239 -1353.3288945933 1.72D+01 1.48D+00 3.09D+05 87.2
- Grid integrated density: 192.729948509222
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36510 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 240 -1331.8831713323 2.14D+01 2.03D+00 3.00D+05 87.6
- Grid integrated density: 192.412950963157
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33534 T*S= -5.36E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 241 -1332.1911107921 -3.08D-01 1.27D+00 3.04D+05 87.9
- Grid integrated density: 192.099982789339
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35752 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 242 -1337.1078707350 -4.92D+00 2.02D+00 3.09D+05 88.3
- Grid integrated density: 192.150518869948
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34342 T*S= -3.53E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 243 -1352.5315416450 -1.54D+01 1.53D+00 2.92D+05 88.6
- Grid integrated density: 192.566883143842
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44647 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 244 -1348.0302145288 4.50D+00 2.00D+00 2.91D+05 88.9
- Grid integrated density: 193.554727635184
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49075 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 245 -1353.1047335978 -5.07D+00 1.78D+00 3.13D+05 89.3
- Grid integrated density: 192.571646070966
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46286 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 246 -1364.6120127575 -1.15D+01 1.59D+00 3.26D+05 89.6
- Grid integrated density: 192.085824128086
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42520 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 247 -1324.5317760702 4.01D+01 2.24D+00 3.16D+05 89.9
- Grid integrated density: 192.151661314629
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35590 T*S= -2.82E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 248 -1330.5891261225 -6.06D+00 1.82D+00 2.93D+05 90.2
- Grid integrated density: 192.408394331803
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48255 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 249 -1318.5282277962 1.21D+01 1.95D+00 2.82D+05 90.6
- Grid integrated density: 193.050399282251
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38186 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 250 -1353.8246428889 -3.53D+01 1.62D+00 2.93D+05 90.9
- Grid integrated density: 191.954103800895
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43760 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 251 -1368.6304588638 -1.48D+01 1.90D+00 3.27D+05 91.2
- Grid integrated density: 191.994970506188
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41746 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 252 -1294.3004879585 7.43D+01 2.10D+00 3.17D+05 91.6
- Grid integrated density: 192.952223780195
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29397 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 253 -1265.3492154719 2.90D+01 2.02D+00 2.90D+05 91.9
- Grid integrated density: 193.334264796367
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31566 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 254 -1319.5040546007 -5.42D+01 2.22D+00 2.79D+05 92.3
- Grid integrated density: 193.137502851299
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.15211 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 255 -1367.4353581602 -4.79D+01 1.88D+00 3.12D+05 92.6
- Grid integrated density: 191.854666326008
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.14911 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 256 -1367.2206064055 2.15D-01 1.96D+00 3.43D+05 92.9
- Grid integrated density: 192.176131559644
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30411 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 257 -1325.4217773754 4.18D+01 1.77D+00 3.25D+05 93.3
- Grid integrated density: 193.132604305122
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26191 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 258 -1271.6971665649 5.37D+01 1.89D+00 2.91D+05 93.6
- Grid integrated density: 193.465878325833
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19130 T*S= -3.98E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 259 -1334.0258975554 -6.23D+01 1.96D+00 2.66D+05 93.9
- Grid integrated density: 193.012269728704
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.14283 T*S= -3.70E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 260 -1370.6074477518 -3.66D+01 1.69D+00 2.93D+05 94.3
- Grid integrated density: 192.087667413275
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.16211 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 261 -1345.0870831597 2.55D+01 2.08D+00 3.20D+05 94.6
- Grid integrated density: 192.042823370888
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.14865 T*S= -1.56E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 262 -1341.7929545271 3.29D+00 1.92D+00 3.17D+05 94.9
- Grid integrated density: 192.134057846558
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26042 T*S= -1.65E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 263 -1346.5664692898 -4.77D+00 1.81D+00 3.01D+05 95.2
- Grid integrated density: 192.924911163003
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26285 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 264 -1335.6954767616 1.09D+01 3.33D+00 3.00D+05 95.5
- Grid integrated density: 192.401980657550
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46904 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 265 -1236.4401015324 9.93D+01 2.14D+00 3.13D+05 95.9
- Grid integrated density: 192.896946689729
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33879 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 266 -1219.8483839808 1.66D+01 1.93D+00 3.23D+05 96.2
- Grid integrated density: 193.132572031734
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30944 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 267 -1238.9638304606 -1.91D+01 2.06D+00 3.18D+05 96.6
- Grid integrated density: 192.151059557784
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36720 T*S= -3.77E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 268 -1230.1132713365 8.85D+00 1.62D+00 3.08D+05 96.9
- Grid integrated density: 192.754606378412
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.15670 T*S= -1.95E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 269 -1250.0978049027 -2.00D+01 2.68D+00 3.02D+05 97.2
- Grid integrated density: 192.278392250672
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60243 T*S= -3.74E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 270 -1349.4381794608 -9.93D+01 1.89D+00 2.90D+05 97.6
- Grid integrated density: 192.738028165777
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55568 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 271 -1339.0671420691 1.04D+01 2.00D+00 3.07D+05 97.9
- Grid integrated density: 192.742463782130
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55389 T*S= -6.89E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 272 -1322.3480341951 1.67D+01 1.84D+00 3.15D+05 98.2
- Grid integrated density: 191.634601725351
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.63051 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 273 -1311.6805962720 1.07D+01 1.55D+00 3.21D+05 98.6
- Grid integrated density: 192.472474589229
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.70786 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 274 -1259.7161360460 5.20D+01 1.95D+00 3.14D+05 98.9
- Grid integrated density: 192.481838522121
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51042 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 275 -1298.2227028304 -3.85D+01 1.69D+00 2.81D+05 99.2
- Grid integrated density: 192.906603658392
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60080 T*S= -1.37E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 276 -1340.5485674290 -4.23D+01 1.57D+00 2.96D+05 99.6
- Grid integrated density: 192.132731556303
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56234 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 277 -1340.2660779606 2.82D-01 1.43D+00 3.03D+05 99.9
- Grid integrated density: 191.213133791874
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37520 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 278 -1323.7872324510 1.65D+01 1.63D+00 3.20D+05 100.2
- Grid integrated density: 191.867269770458
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44347 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 279 -1311.8442874072 1.19D+01 2.04D+00 3.04D+05 100.6
- Grid integrated density: 192.624867237406
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29105 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 280 -1328.8892946413 -1.70D+01 1.82D+00 2.84D+05 100.9
- Grid integrated density: 192.780294282632
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28105 T*S= -3.90E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 281 -1358.3930992481 -2.95D+01 1.56D+00 3.08D+05 101.2
- Grid integrated density: 191.828445550318
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29368 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 282 -1348.1792459238 1.02D+01 1.48D+00 3.14D+05 101.6
- Grid integrated density: 191.063136787466
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30949 T*S= -1.85E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 283 -1328.7216724847 1.95D+01 2.21D+00 3.15D+05 101.9
- Grid integrated density: 192.413586918047
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28540 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 284 -1304.9072198861 2.38D+01 1.83D+00 3.01D+05 102.2
- Grid integrated density: 193.485718085362
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34209 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 285 -1318.9579043290 -1.41D+01 1.95D+00 2.91D+05 102.6
- Grid integrated density: 193.065745707437
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35459 T*S= -2.89E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 286 -1379.3233637518 -6.04D+01 1.91D+00 3.05D+05 102.9
- Grid integrated density: 192.012837973569
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44760 T*S= -7.00E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 287 -1354.1706378439 2.52D+01 1.64D+00 3.04D+05 103.2
- Grid integrated density: 191.398704147739
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42486 T*S= -2.92E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 288 -1312.2970491580 4.19D+01 2.24D+00 3.13D+05 103.6
- Grid integrated density: 193.118481436821
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33408 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 289 -1289.6661785644 2.26D+01 1.84D+00 2.99D+05 103.9
- Grid integrated density: 192.978436208392
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32112 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 290 -1332.4828721742 -4.28D+01 1.97D+00 2.97D+05 104.3
- Grid integrated density: 192.029462720685
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35047 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 291 -1366.7862310799 -3.43D+01 1.98D+00 2.88D+05 104.6
- Grid integrated density: 191.774543380818
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41551 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 292 -1364.2319334250 2.55D+00 1.62D+00 3.07D+05 104.9
- Grid integrated density: 192.988153472297
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39064 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 293 -1318.2296236693 4.60D+01 2.10D+00 3.05D+05 105.3
- Grid integrated density: 193.672732734869
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39545 T*S= -2.25E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 294 -1328.7496144345 -1.05D+01 1.77D+00 3.06D+05 105.6
- Grid integrated density: 192.970786440355
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23921 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 295 -1339.9801529682 -1.12D+01 1.87D+00 3.11D+05 106.0
- Grid integrated density: 191.831637053293
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32597 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 296 -1363.5738169024 -2.36D+01 2.02D+00 2.98D+05 106.3
- Grid integrated density: 191.895624113234
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37991 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 297 -1361.1777619276 2.40D+00 1.65D+00 3.09D+05 106.7
- Grid integrated density: 193.501224268027
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33307 T*S= -1.92E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 298 -1317.6266498293 4.36D+01 2.01D+00 2.99D+05 107.0
- Grid integrated density: 193.441273742895
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34482 T*S= -9.13E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 299 -1355.5794862560 -3.80D+01 1.85D+00 3.21D+05 107.3
- Grid integrated density: 192.092798843383
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31484 T*S= -5.88E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 300 -1370.1898352829 -1.46D+01 1.77D+00 3.26D+05 107.6
- Grid integrated density: 191.715156937053
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33756 T*S= -1.16E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 301 -1342.7560332757 2.74D+01 1.92D+00 3.03D+05 108.0
- Grid integrated density: 191.790160495811
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29389 T*S= -1.37E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 302 -1342.9681050939 -2.12D-01 1.80D+00 3.01D+05 108.3
- Grid integrated density: 192.946104023480
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32212 T*S= -2.96E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 303 -1354.5713904349 -1.16D+01 1.42D+00 3.10D+05 108.7
- Grid integrated density: 192.940331776426
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30607 T*S= -2.58E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 304 -1351.2456483057 3.33D+00 1.69D+00 3.23D+05 109.0
- Grid integrated density: 191.903905555382
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48833 T*S= -2.65E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 305 -1338.2442592409 1.30D+01 1.83D+00 3.15D+05 109.3
- Grid integrated density: 192.838657627384
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19052 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 306 -1341.4272012060 -3.18D+00 1.81D+00 2.97D+05 109.7
- Grid integrated density: 193.121874410077
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20406 T*S= -1.67E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 307 -1356.4316149950 -1.50D+01 2.00D+00 2.92D+05 110.0
- Grid integrated density: 192.901879336111
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33721 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 308 -1372.0803942546 -1.56D+01 1.39D+00 2.88D+05 110.3
- Grid integrated density: 192.582258908070
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40906 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 309 -1354.3287515925 1.78D+01 2.07D+00 3.13D+05 110.7
- Grid integrated density: 191.916646385267
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.59165 T*S= -3.96E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 310 -1305.7942700769 4.85D+01 1.93D+00 2.98D+05 111.0
- Grid integrated density: 192.621696314774
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54679 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 311 -1307.2757821296 -1.48D+00 1.94D+00 2.83D+05 111.4
- Grid integrated density: 193.293563510600
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40538 T*S= -4.16E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 312 -1336.5094406075 -2.92D+01 1.75D+00 2.82D+05 111.7
- Grid integrated density: 192.692722323436
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54371 T*S= -3.97E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 313 -1358.7082947480 -2.22D+01 1.33D+00 2.86D+05 112.0
- Grid integrated density: 192.356749200212
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43634 T*S= -1.85E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 314 -1352.7346557674 5.97D+00 1.87D+00 3.15D+05 112.4
- Grid integrated density: 191.981179909757
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.53596 T*S= -7.18E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 315 -1343.7721952207 8.96D+00 1.80D+00 3.06D+05 112.7
- Grid integrated density: 192.934730543042
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50805 T*S= -7.77E-24 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 316 -1323.5188753400 2.03D+01 1.98D+00 2.95D+05 113.1
- Grid integrated density: 193.016710003581
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48046 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 317 -1338.3793624879 -1.49D+01 1.99D+00 2.83D+05 113.4
- Grid integrated density: 192.183146508670
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43187 T*S= -9.15E-24 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 318 -1370.5578655531 -3.22D+01 1.36D+00 3.05D+05 113.7
- Grid integrated density: 192.575150615508
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49178 T*S= -1.64E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 319 -1336.8167401846 3.37D+01 1.97D+00 3.17D+05 114.1
- Grid integrated density: 192.881322455071
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45965 T*S= -1.20E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 320 -1310.3843162318 2.64D+01 1.80D+00 3.08D+05 114.4
- Grid integrated density: 192.881763623205
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26152 T*S= -2.29E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 321 -1285.6755855795 2.47D+01 1.96D+00 2.93D+05 114.7
- Grid integrated density: 192.441560557158
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26326 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 322 -1358.7337637572 -7.31D+01 1.95D+00 2.98D+05 115.1
- Grid integrated density: 191.535882735033
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35130 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 323 -1366.8575001363 -8.12D+00 1.79D+00 3.12D+05 115.4
- Grid integrated density: 192.428770545543
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42369 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 324 -1298.9876006508 6.79D+01 1.69D+00 3.10D+05 115.7
- Grid integrated density: 192.715299736062
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43229 T*S= -1.96E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 325 -1296.1022803859 2.89D+00 1.79D+00 3.08D+05 116.0
- Grid integrated density: 192.334254984189
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43584 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 326 -1284.0286010923 1.21D+01 1.80D+00 3.01D+05 116.4
- Grid integrated density: 191.821509702571
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48238 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 327 -1291.2964166741 -7.27D+00 2.09D+00 3.02D+05 116.7
- Grid integrated density: 192.623612845207
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37541 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 328 -1330.7872593980 -3.95D+01 1.70D+00 3.05D+05 117.0
- Grid integrated density: 192.357085685012
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37766 T*S= -2.41E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 329 -1349.4221039022 -1.86D+01 1.96D+00 3.01D+05 117.4
- Grid integrated density: 192.329025005193
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38852 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 330 -1347.4053392048 2.02D+00 1.77D+00 3.00D+05 117.7
- Grid integrated density: 192.151101537043
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40878 T*S= -5.72E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 331 -1338.2149528586 9.19D+00 2.10D+00 3.08D+05 118.0
- Grid integrated density: 192.058337405545
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54663 T*S= -6.55E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 332 -1329.4922574236 8.72D+00 2.15D+00 3.06D+05 118.4
- Grid integrated density: 192.944467718701
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49244 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 333 -1303.1890002317 2.63D+01 2.46D+00 2.82D+05 118.7
- Grid integrated density: 193.153040812270
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46017 T*S= -4.98E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 334 -1354.4408463392 -5.13D+01 1.66D+00 3.05D+05 119.1
- Grid integrated density: 192.331637982250
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60286 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 335 -1357.5570044933 -3.12D+00 1.79D+00 3.25D+05 119.4
- Grid integrated density: 191.967221771507
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46972 T*S= -1.67E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 336 -1329.9475494754 2.76D+01 1.93D+00 3.11D+05 119.8
- Grid integrated density: 192.751551342158
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45151 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 337 -1319.7869793154 1.02D+01 1.73D+00 3.03D+05 120.1
- Grid integrated density: 193.601317499508
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32745 T*S= -1.07E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 338 -1314.2934585840 5.49D+00 2.16D+00 2.90D+05 120.4
- Grid integrated density: 193.208197264360
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27971 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 339 -1357.3282648750 -4.30D+01 1.48D+00 3.02D+05 120.8
- Grid integrated density: 191.930752185260
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25673 T*S= -4.99E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 340 -1363.5474546856 -6.22D+00 1.76D+00 3.19D+05 121.1
- Grid integrated density: 191.660675342647
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33452 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 341 -1342.2830595468 2.13D+01 1.96D+00 3.23D+05 121.5
- Grid integrated density: 192.966722022813
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33730 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 342 -1303.3967673933 3.89D+01 1.71D+00 3.09D+05 121.8
- Grid integrated density: 193.900023228398
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23346 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 343 -1313.6802363137 -1.03D+01 2.11D+00 2.93D+05 122.1
- Grid integrated density: 192.910483139520
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28035 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 344 -1359.8278465647 -4.61D+01 1.56D+00 2.91D+05 122.4
- Grid integrated density: 191.622967740067
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27131 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 345 -1372.4947659134 -1.27D+01 1.59D+00 3.10D+05 122.8
- Grid integrated density: 191.650450447289
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31230 T*S= -1.81E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 346 -1347.4206867992 2.51D+01 1.79D+00 3.10D+05 123.1
- Grid integrated density: 193.221851382852
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32266 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 347 -1327.7716250581 1.96D+01 1.78D+00 3.06D+05 123.5
- Grid integrated density: 192.883723539893
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37071 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 348 -1345.5590930594 -1.78D+01 1.81D+00 2.84D+05 123.8
- Grid integrated density: 192.202904440615
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35633 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 349 -1373.6141910562 -2.81D+01 1.84D+00 2.91D+05 124.1
- Grid integrated density: 191.367089368752
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38560 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 350 -1360.9045127261 1.27D+01 1.57D+00 3.03D+05 124.5
- Grid integrated density: 192.659282351403
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29789 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 351 -1338.4945321903 2.24D+01 1.72D+00 3.08D+05 124.8
- Grid integrated density: 193.711502816795
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35761 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 352 -1342.0669256260 -3.57D+00 1.64D+00 3.06D+05 125.2
- Grid integrated density: 192.647478901771
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35229 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 353 -1367.2029776498 -2.51D+01 1.60D+00 2.96D+05 125.5
- Grid integrated density: 191.983328458734
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35572 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 354 -1364.2686128848 2.93D+00 1.98D+00 3.12D+05 125.8
- Grid integrated density: 192.102239501613
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45208 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 355 -1319.5736477939 4.47D+01 1.69D+00 2.95D+05 126.1
- Grid integrated density: 193.470821983692
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31129 T*S= -2.40E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 356 -1320.1359117051 -5.62D-01 1.86D+00 2.94D+05 126.5
- Grid integrated density: 193.168380929396
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34406 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 357 -1353.3828135722 -3.32D+01 1.87D+00 2.96D+05 126.8
- Grid integrated density: 191.940297895570
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43136 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 358 -1362.3354465620 -8.95D+00 1.58D+00 3.04D+05 127.1
- Grid integrated density: 191.960034660801
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35131 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 359 -1323.9725387387 3.84D+01 1.81D+00 3.10D+05 127.5
- Grid integrated density: 192.254269863843
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32043 T*S= -2.02E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 360 -1331.4705206668 -7.50D+00 1.62D+00 2.95D+05 127.8
- Grid integrated density: 193.425957101283
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29111 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 361 -1353.0212040585 -2.16D+01 1.43D+00 2.92D+05 128.2
- Grid integrated density: 192.649718048014
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19041 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 362 -1381.3127674068 -2.83D+01 1.79D+00 3.12D+05 128.5
- Grid integrated density: 191.502665858180
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.15837 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 363 -1356.4352033820 2.49D+01 1.65D+00 3.22D+05 128.8
- Grid integrated density: 191.944660045664
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22672 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 364 -1301.5422687851 5.49D+01 1.89D+00 3.00D+05 129.2
- Grid integrated density: 193.042306216436
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17473 T*S= -8.65E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 365 -1343.3399014952 -4.18D+01 1.64D+00 2.94D+05 129.5
- Grid integrated density: 193.445955926828
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20296 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 366 -1375.3888435642 -3.20D+01 1.57D+00 2.91D+05 129.9
- Grid integrated density: 192.366080419671
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23410 T*S= -6.92E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 367 -1386.1648520117 -1.08D+01 1.70D+00 3.14D+05 130.2
- Grid integrated density: 191.379665180081
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25126 T*S= -2.62E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 368 -1346.6151778147 3.95D+01 1.75D+00 3.22D+05 130.5
- Grid integrated density: 191.845007799299
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32982 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 369 -1315.0967545769 3.15D+01 1.89D+00 3.06D+05 130.9
- Grid integrated density: 192.845040684738
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25235 T*S= -3.78E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 370 -1322.7113193787 -7.61D+00 1.74D+00 2.87D+05 131.2
- Grid integrated density: 193.075452950421
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20981 T*S= -7.01E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 371 -1375.9120330315 -5.32D+01 1.37D+00 2.85D+05 131.5
- Grid integrated density: 191.934524115428
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20530 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 372 -1394.0524383094 -1.81D+01 1.46D+00 3.10D+05 131.9
- Grid integrated density: 191.182152005698
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26705 T*S= -3.04E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 373 -1356.6179115330 3.74D+01 1.89D+00 3.14D+05 132.2
- Grid integrated density: 192.694748356583
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.18622 T*S= -6.67E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 374 -1324.5265442155 3.21D+01 1.87D+00 2.99D+05 132.6
- Grid integrated density: 192.959802245977
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30166 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 375 -1331.6511213500 -7.12D+00 1.95D+00 2.80D+05 132.9
- Grid integrated density: 192.893595716904
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31182 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 376 -1369.8812303123 -3.82D+01 1.40D+00 2.77D+05 133.2
- Grid integrated density: 191.821834274495
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25897 T*S= -7.44E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 377 -1376.5756429783 -6.69D+00 1.50D+00 3.02D+05 133.6
- Grid integrated density: 192.257346552267
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36861 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 378 -1350.8133689313 2.58D+01 1.53D+00 3.12D+05 133.9
- Grid integrated density: 192.834138063464
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46898 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 379 -1345.3159764177 5.50D+00 1.62D+00 3.17D+05 134.3
- Grid integrated density: 192.461647881591
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45652 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 380 -1324.1586250602 2.12D+01 1.76D+00 2.99D+05 134.6
- Grid integrated density: 192.661126581636
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45289 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 381 -1338.3094708928 -1.42D+01 1.90D+00 2.92D+05 134.9
- Grid integrated density: 192.480800126142
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41385 T*S= -7.12E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 382 -1350.2449489469 -1.19D+01 1.61D+00 3.10D+05 135.3
- Grid integrated density: 192.031342764076
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41381 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 383 -1343.2258160217 7.02D+00 1.96D+00 3.06D+05 135.6
- Grid integrated density: 192.288963958444
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51882 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 384 -1350.3379475438 -7.11D+00 1.70D+00 3.11D+05 135.9
- Grid integrated density: 192.220656383587
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.52422 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 385 -1343.6373346628 6.70D+00 1.76D+00 3.14D+05 136.3
- Grid integrated density: 192.380578038242
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44798 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 386 -1266.6223199182 7.70D+01 1.79D+00 2.93D+05 136.6
- Grid integrated density: 192.522732020120
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43654 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 387 -1304.6358193953 -3.80D+01 1.65D+00 2.94D+05 137.0
- Grid integrated density: 192.619884000313
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41100 T*S= -4.24E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 388 -1337.3593225019 -3.27D+01 1.82D+00 3.03D+05 137.3
- Grid integrated density: 192.170317438457
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30973 T*S= -1.20E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 389 -1362.7548498398 -2.54D+01 1.59D+00 3.17D+05 137.6
- Grid integrated density: 191.982647296845
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37693 T*S= -9.72E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 390 -1344.0179854663 1.87D+01 1.80D+00 3.10D+05 138.0
- Grid integrated density: 192.073174199309
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54058 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 391 -1344.6156006247 -5.98D-01 1.86D+00 2.88D+05 138.3
- Grid integrated density: 192.556934632352
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42507 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 392 -1318.2938001500 2.63D+01 1.76D+00 2.98D+05 138.6
- Grid integrated density: 192.743835633569
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40353 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 393 -1327.8328368627 -9.54D+00 2.03D+00 3.09D+05 139.0
- Grid integrated density: 191.929601579481
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43916 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 394 -1335.7915224828 -7.96D+00 1.59D+00 3.22D+05 139.3
- Grid integrated density: 191.994608213427
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44864 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 395 -1277.6774783399 5.81D+01 1.89D+00 3.13D+05 139.6
- Grid integrated density: 192.393482181061
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39354 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 396 -1278.6484089214 -9.71D-01 2.11D+00 2.89D+05 140.0
- Grid integrated density: 193.668737758406
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24503 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 397 -1333.9220662777 -5.53D+01 1.66D+00 2.88D+05 140.3
- Grid integrated density: 192.963975007475
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27290 T*S= -5.12E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 398 -1377.4277815309 -4.35D+01 1.60D+00 3.02D+05 140.7
- Grid integrated density: 191.764371161805
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28003 T*S= -2.21E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 399 -1360.9347488292 1.65D+01 1.63D+00 3.19D+05 141.0
- Grid integrated density: 192.118924317313
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27486 T*S= -5.84E-24 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 400 -1304.9602926720 5.60D+01 1.98D+00 3.07D+05 141.4
- Grid integrated density: 193.302291618777
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23656 T*S= -4.78E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 401 -1312.9136813244 -7.95D+00 1.60D+00 2.87D+05 141.7
- Grid integrated density: 193.351496528735
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32366 T*S= -1.69E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 402 -1346.7038334314 -3.38D+01 1.89D+00 2.72D+05 142.0
- Grid integrated density: 192.459092559595
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29235 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 403 -1377.8557770638 -3.12D+01 1.82D+00 2.98D+05 142.4
- Grid integrated density: 191.606334732137
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29494 T*S= -1.80E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 404 -1340.3010191236 3.76D+01 1.51D+00 3.14D+05 142.7
- Grid integrated density: 192.772817456122
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32795 T*S= -3.67E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 405 -1321.6895747589 1.86D+01 1.99D+00 3.12D+05 143.1
- Grid integrated density: 193.463041276179
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39350 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 406 -1339.0497269577 -1.74D+01 1.61D+00 3.01D+05 143.4
- Grid integrated density: 192.883589279485
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26811 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 407 -1338.1265795095 9.23D-01 2.17D+00 2.86D+05 143.7
- Grid integrated density: 192.492874090672
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28866 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 408 -1343.3990083363 -5.27D+00 1.59D+00 3.00D+05 144.1
- Grid integrated density: 192.195328173296
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32232 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 409 -1324.3955938682 1.90D+01 1.77D+00 3.07D+05 144.4
- Grid integrated density: 192.981265883953
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32614 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 410 -1317.3076255980 7.09D+00 1.90D+00 3.10D+05 144.7
- Grid integrated density: 193.335042293432
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38026 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 411 -1338.7462123863 -2.14D+01 1.49D+00 3.14D+05 145.1
- Grid integrated density: 192.739521815192
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30812 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 412 -1329.7136255986 9.03D+00 2.06D+00 3.02D+05 145.4
- Grid integrated density: 192.060624889472
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54775 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 413 -1318.5465830663 1.12D+01 1.73D+00 2.88D+05 145.7
- Grid integrated density: 192.481114700244
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50412 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 414 -1331.2790080261 -1.27D+01 1.92D+00 2.92D+05 146.1
- Grid integrated density: 193.227551588555
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49669 T*S= -1.51E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 415 -1341.3613155601 -1.01D+01 1.74D+00 3.04D+05 146.4
- Grid integrated density: 192.959400476974
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49061 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 416 -1354.4358919343 -1.31D+01 1.54D+00 3.14D+05 146.7
- Grid integrated density: 192.405452046648
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48613 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 417 -1357.8537861743 -3.42D+00 1.82D+00 3.14D+05 147.1
- Grid integrated density: 191.475336324907
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.58348 T*S= -2.56E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 418 -1342.9678213271 1.49D+01 1.77D+00 3.08D+05 147.4
- Grid integrated density: 193.108037981593
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46698 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 419 -1297.3325958383 4.56D+01 1.89D+00 3.00D+05 147.7
- Grid integrated density: 192.715620945229
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50606 T*S= -6.58E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 420 -1334.5461690873 -3.72D+01 1.93D+00 3.03D+05 148.1
- Grid integrated density: 192.433247608569
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47170 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 421 -1342.5859668878 -8.04D+00 1.74D+00 3.02D+05 148.4
- Grid integrated density: 192.407200586632
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49426 T*S= -1.11E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 422 -1335.4263706596 7.16D+00 1.98D+00 3.05D+05 148.7
- Grid integrated density: 192.168921729539
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40772 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 423 -1327.9398552569 7.49D+00 1.90D+00 3.07D+05 149.1
- Grid integrated density: 193.241978494353
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33209 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 424 -1325.6370410468 2.30D+00 1.67D+00 3.04D+05 149.4
- Grid integrated density: 192.996126967135
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28192 T*S= -5.44E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 425 -1321.5565270027 4.08D+00 1.88D+00 3.12D+05 149.8
- Grid integrated density: 192.370666271558
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56612 T*S= -3.39E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 426 -1292.1222721797 2.94D+01 2.10D+00 2.88D+05 150.1
- Grid integrated density: 192.585965758388
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36664 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 427 -1325.1708831844 -3.30D+01 1.50D+00 2.84D+05 150.4
- Grid integrated density: 192.540798857725
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36350 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 428 -1339.1236478604 -1.40D+01 1.79D+00 3.01D+05 150.7
- Grid integrated density: 192.730992108774
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33120 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 429 -1365.6040249169 -2.65D+01 1.53D+00 2.92D+05 151.1
- Grid integrated density: 192.501808955733
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28370 T*S= -9.76E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 430 -1356.2935253613 9.31D+00 1.62D+00 3.03D+05 151.4
- Grid integrated density: 192.920133415623
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35650 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 431 -1330.2881737715 2.60D+01 1.88D+00 2.93D+05 151.7
- Grid integrated density: 193.019503612741
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31896 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 432 -1336.0516216414 -5.76D+00 1.36D+00 3.02D+05 152.1
- Grid integrated density: 192.975277544381
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31736 T*S= -5.33E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 433 -1339.7005738718 -3.65D+00 2.15D+00 3.01D+05 152.4
- Grid integrated density: 192.534172244592
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33864 T*S= -1.20E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 434 -1371.7958041152 -3.21D+01 1.63D+00 2.97D+05 152.7
- Grid integrated density: 191.923271600150
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35028 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 435 -1359.6349724043 1.22D+01 1.92D+00 3.10D+05 153.1
- Grid integrated density: 193.014136692479
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29355 T*S= -8.13E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 436 -1328.7126688326 3.09D+01 1.86D+00 3.09D+05 153.4
- Grid integrated density: 193.036723374848
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26118 T*S= -2.29E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 437 -1334.7513085195 -6.04D+00 1.70D+00 3.07D+05 153.7
- Grid integrated density: 192.919690572389
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21350 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 438 -1341.3843087942 -6.63D+00 2.18D+00 2.99D+05 154.1
- Grid integrated density: 192.407842128707
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25342 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 439 -1355.4359757971 -1.41D+01 1.90D+00 3.03D+05 154.4
- Grid integrated density: 192.624455320394
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21687 T*S= -3.57E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 440 -1330.7159137260 2.47D+01 1.81D+00 3.08D+05 154.8
- Grid integrated density: 193.022676861034
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23863 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 441 -1327.1723126564 3.54D+00 1.75D+00 2.91D+05 155.1
- Grid integrated density: 192.708050926717
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27934 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 442 -1359.9068916397 -3.27D+01 1.43D+00 3.05D+05 155.4
- Grid integrated density: 193.131659125747
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21604 T*S= -4.07E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 443 -1344.5239733051 1.54D+01 1.98D+00 3.02D+05 155.8
- Grid integrated density: 192.141117714953
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32138 T*S= -5.71E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 444 -1353.7121888864 -9.19D+00 1.46D+00 2.98D+05 156.1
- Grid integrated density: 192.899116933032
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27079 T*S= -7.64E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 445 -1320.3278370969 3.34D+01 1.83D+00 3.03D+05 156.4
- Grid integrated density: 193.949155665744
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17083 T*S= -2.29E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 446 -1335.0518904141 -1.47D+01 1.55D+00 2.94D+05 156.7
- Grid integrated density: 192.896460256589
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24819 T*S= -9.97E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 447 -1370.0676191390 -3.50D+01 1.27D+00 2.97D+05 157.1
- Grid integrated density: 192.808050293835
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29834 T*S= -2.99E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 448 -1352.8019360723 1.73D+01 1.99D+00 3.03D+05 157.4
- Grid integrated density: 191.970845648071
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32694 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 449 -1354.5618224536 -1.76D+00 1.79D+00 3.09D+05 157.8
- Grid integrated density: 192.512855688221
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25999 T*S= -3.55E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 450 -1324.9156126119 2.96D+01 1.86D+00 3.01D+05 158.1
- Grid integrated density: 193.510376057246
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29999 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 451 -1350.2586295905 -2.53D+01 1.70D+00 3.02D+05 158.4
- Grid integrated density: 192.561824698656
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25806 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 452 -1371.4233731131 -2.12D+01 1.61D+00 2.97D+05 158.8
- Grid integrated density: 192.229347733097
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25841 T*S= -9.10E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 453 -1366.0081826793 5.42D+00 2.07D+00 3.14D+05 159.1
- Grid integrated density: 191.640445279809
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21374 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 454 -1359.5009443641 6.51D+00 1.75D+00 3.16D+05 159.4
- Grid integrated density: 192.841109794494
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17770 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 455 -1330.4286945940 2.91D+01 1.95D+00 3.03D+05 159.7
- Grid integrated density: 193.163929394510
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29420 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 456 -1346.7017232831 -1.63D+01 1.91D+00 2.86D+05 160.0
- Grid integrated density: 192.082065737294
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36223 T*S= -3.90E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 457 -1355.2198659270 -8.52D+00 1.88D+00 3.00D+05 160.4
- Grid integrated density: 191.785538268686
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32372 T*S= -2.20E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 458 -1328.1821570016 2.70D+01 1.77D+00 3.04D+05 160.7
- Grid integrated density: 191.903658770275
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33114 T*S= -7.39E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 459 -1316.7956792677 1.14D+01 2.16D+00 3.15D+05 161.0
- Grid integrated density: 192.588310563620
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39227 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 460 -1316.9770927861 -1.81D-01 1.79D+00 2.98D+05 161.3
- Grid integrated density: 192.541595697648
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37237 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 461 -1333.0006601926 -1.60D+01 2.07D+00 3.02D+05 161.7
- Grid integrated density: 192.519860435250
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37238 T*S= -1.54E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 462 -1319.6801335115 1.33D+01 1.85D+00 3.07D+05 162.0
- Grid integrated density: 192.169462855727
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33511 T*S= -3.39E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 463 -1314.8403334995 4.84D+00 1.87D+00 3.11D+05 162.3
- Grid integrated density: 192.510877385832
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34779 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 464 -1324.4702486921 -9.63D+00 1.59D+00 3.12D+05 162.7
- Grid integrated density: 192.267031703054
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36353 T*S= -2.72E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 465 -1332.6519236020 -8.18D+00 2.02D+00 3.05D+05 163.0
- Grid integrated density: 192.353643169502
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50117 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 466 -1329.3610273651 3.29D+00 1.61D+00 2.98D+05 163.3
- Grid integrated density: 192.700477063845
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28461 T*S= -1.36E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 467 -1316.5064297588 1.29D+01 1.76D+00 2.97D+05 163.7
- Grid integrated density: 193.162364694598
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20184 T*S= -2.98E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 468 -1338.5906559909 -2.21D+01 1.78D+00 2.95D+05 164.0
- Grid integrated density: 192.783615793844
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26821 T*S= -9.88E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 469 -1350.8585403492 -1.23D+01 1.52D+00 2.92D+05 164.3
- Grid integrated density: 192.515011066586
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25306 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 470 -1355.3903002832 -4.53D+00 1.56D+00 2.94D+05 164.7
- Grid integrated density: 192.308292635263
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34631 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 471 -1358.9835663605 -3.59D+00 1.57D+00 3.06D+05 165.0
- Grid integrated density: 191.885994853480
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56332 T*S= -4.31E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 472 -1340.9052082203 1.81D+01 2.09D+00 2.89D+05 165.3
- Grid integrated density: 193.124789591675
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.62123 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 473 -1339.7575816580 1.15D+00 2.15D+00 3.05D+05 165.6
- Grid integrated density: 192.803422366643
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.65908 T*S= -4.40E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 474 -1284.4280717845 5.53D+01 1.92D+00 3.07D+05 166.0
- Grid integrated density: 192.397043785904
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.62333 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 475 -1262.5968418399 2.18D+01 1.80D+00 3.23D+05 166.3
- Grid integrated density: 192.164221409581
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.59941 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 476 -1231.4640290270 3.11D+01 1.89D+00 3.03D+05 166.7
- Grid integrated density: 192.787425969788
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.75900 T*S= -2.07E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 477 -1306.2846437197 -7.48D+01 2.02D+00 3.11D+05 167.0
- Grid integrated density: 193.386387659169
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.81671 T*S= -4.06E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 478 -1332.5954573682 -2.63D+01 1.59D+00 3.15D+05 167.3
- Grid integrated density: 193.207876213858
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.64933 T*S= -1.50E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 479 -1327.4349906556 5.16D+00 1.70D+00 3.06D+05 167.7
- Grid integrated density: 192.108621142104
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55648 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 480 -1351.4649689291 -2.40D+01 1.86D+00 3.21D+05 168.0
- Grid integrated density: 192.082474569299
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54367 T*S= -6.62E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 481 -1315.2626043498 3.62D+01 2.06D+00 3.13D+05 168.3
- Grid integrated density: 192.819840239889
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44913 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 482 -1305.7122986335 9.55D+00 1.86D+00 3.05D+05 168.6
- Grid integrated density: 192.331971071480
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57246 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 483 -1252.6077775842 5.31D+01 1.75D+00 2.99D+05 169.0
- Grid integrated density: 192.813114842995
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47651 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 484 -1320.6843323905 -6.81D+01 1.80D+00 3.10D+05 169.3
- Grid integrated density: 191.808121393985
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.61287 T*S= -4.59E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 485 -1359.3816447867 -3.87D+01 1.50D+00 3.12D+05 169.7
- Grid integrated density: 193.365323167021
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57737 T*S= -1.57E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 486 -1335.3081817272 2.41D+01 1.72D+00 3.17D+05 170.0
- Grid integrated density: 193.066594853905
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56877 T*S= -5.66E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 487 -1325.9267863389 9.38D+00 1.89D+00 3.06D+05 170.3
- Grid integrated density: 191.930725323556
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34981 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 488 -1310.0045483189 1.59D+01 1.82D+00 3.06D+05 170.7
- Grid integrated density: 191.318202740626
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.65746 T*S= -1.76E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 489 -1324.5779657941 -1.46D+01 1.89D+00 2.95D+05 171.0
- Grid integrated density: 192.112688608303
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.59306 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 490 -1289.3024100833 3.53D+01 2.06D+00 3.07D+05 171.4
- Grid integrated density: 193.473617433020
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42112 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 491 -1295.0252617608 -5.72D+00 1.74D+00 2.97D+05 171.7
- Grid integrated density: 192.755614687205
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45972 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 492 -1338.6119202732 -4.36D+01 1.77D+00 2.99D+05 172.1
- Grid integrated density: 192.273156488929
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38219 T*S= -6.35E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 493 -1352.3531586856 -1.37D+01 1.60D+00 3.13D+05 172.4
- Grid integrated density: 191.344308396095
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57046 T*S= -1.71E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 494 -1320.0901325052 3.23D+01 1.86D+00 3.13D+05 172.8
- Grid integrated density: 192.478073801812
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47736 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 495 -1255.4219838306 6.47D+01 1.43D+00 2.96D+05 173.1
- Grid integrated density: 192.787449333577
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33910 T*S= -1.38E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 496 -1332.3002908601 -7.69D+01 1.95D+00 2.99D+05 173.4
- Grid integrated density: 192.447332156523
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46841 T*S= -1.91E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 497 -1348.7949394349 -1.65D+01 1.55D+00 2.89D+05 173.8
- Grid integrated density: 192.052326310378
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46852 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 498 -1357.7042966470 -8.91D+00 1.65D+00 3.04D+05 174.1
- Grid integrated density: 191.713013419354
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.52633 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 499 -1348.8905987505 8.81D+00 1.95D+00 3.10D+05 174.5
- Grid integrated density: 192.677769395543
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51951 T*S= -6.80E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 500 -1292.0616461367 5.68D+01 1.43D+00 3.04D+05 174.8
- Grid integrated density: 192.777283861274
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56170 T*S= -8.01E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 501 -1295.2518586150 -3.19D+00 2.19D+00 2.90D+05 175.1
- Grid integrated density: 191.836573788567
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54373 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 502 -1324.8038755140 -2.96D+01 1.48D+00 2.92D+05 175.5
- Grid integrated density: 191.595365956322
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47359 T*S= -3.30E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 503 -1324.4108942215 3.93D-01 1.66D+00 3.03D+05 175.8
- Grid integrated density: 191.936418092813
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55620 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 504 -1325.3874277858 -9.77D-01 2.04D+00 3.10D+05 176.2
- Grid integrated density: 192.748498111551
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38471 T*S= -5.84E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 505 -1335.5869172420 -1.02D+01 1.78D+00 3.02D+05 176.5
- Grid integrated density: 192.651547514446
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32479 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 506 -1326.9312182917 8.66D+00 1.99D+00 2.94D+05 176.8
- Grid integrated density: 191.600660402006
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49297 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 507 -1339.8753420871 -1.29D+01 1.59D+00 3.03D+05 177.2
- Grid integrated density: 192.239007380410
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42980 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 508 -1265.5629926968 7.43D+01 1.72D+00 3.07D+05 177.5
- Grid integrated density: 193.268535590700
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30637 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 509 -1287.6164350339 -2.21D+01 2.04D+00 2.89D+05 177.9
- Grid integrated density: 192.847778292718
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27480 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 510 -1355.2444540972 -6.76D+01 1.40D+00 2.97D+05 178.2
- Grid integrated density: 192.412533204725
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32008 T*S= -6.16E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 511 -1360.3345359443 -5.09D+00 2.04D+00 3.14D+05 178.5
- Grid integrated density: 191.462804487039
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50518 T*S= 0.00E+00 nel(1)= 190.00 nel(
- Resetting Diis
- d=40,ls=0.0,diis 512 -1360.3301538011 4.38D-03 1.63D+00 3.20D+05 178.9
- Grid integrated density: 192.152245830764
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.65052 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 513 -1275.2214844232 8.51D+01 2.37D+00 3.03D+05 179.3
- Grid integrated density: 193.301627757797
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.92394 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 514 -1240.7690545144 3.45D+01 2.42D+00 2.86D+05 179.6
- Grid integrated density: 192.603459267132
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.68523 T*S= -1.17E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 515 -1345.0897540339 -1.04D+02 1.43D+00 2.95D+05 179.9
- Grid integrated density: 192.231122653569
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.71538 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 516 -1350.7536831076 -5.66D+00 1.91D+00 3.10D+05 180.3
- Grid integrated density: 191.710128366432
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.70254 T*S= -1.05E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 517 -1326.6913240244 2.41D+01 1.99D+00 3.18D+05 180.6
- Grid integrated density: 192.297012295684
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.62291 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 518 -1313.4684919949 1.32D+01 1.53D+00 3.05D+05 181.0
- Grid integrated density: 193.766571409753
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50293 T*S= -7.84E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 519 -1327.0623422565 -1.36D+01 1.88D+00 2.95D+05 181.3
- Grid integrated density: 192.593449549792
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54151 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 520 -1385.9888887006 -5.89D+01 1.26D+00 3.02D+05 181.6
- Grid integrated density: 192.407887168019
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55866 T*S= -6.24E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 521 -1363.3157737299 2.27D+01 1.67D+00 3.14D+05 182.0
- Grid integrated density: 192.877025587945
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55166 T*S= -1.55E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 522 -1344.6559837665 1.87D+01 2.01D+00 3.17D+05 182.3
- Grid integrated density: 192.603407088718
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.58636 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 523 -1344.2007886265 4.55D-01 1.57D+00 3.02D+05 182.7
- Grid integrated density: 193.616188243755
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41698 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 524 -1311.7063163894 3.25D+01 2.28D+00 2.97D+05 183.0
- Grid integrated density: 192.620182916195
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39312 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 525 -1348.6180895414 -3.69D+01 1.57D+00 2.86D+05 183.3
- Grid integrated density: 192.183141325808
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33598 T*S= -5.19E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 526 -1356.5308820313 -7.91D+00 1.74D+00 2.95D+05 183.7
- Grid integrated density: 192.907698147667
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37156 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 527 -1349.2972187730 7.23D+00 1.67D+00 3.05D+05 184.0
- Grid integrated density: 192.424440474512
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36748 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 528 -1352.2068025643 -2.91D+00 1.60D+00 3.05D+05 184.3
- Grid integrated density: 192.138988403666
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39911 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 529 -1339.3489462240 1.29D+01 1.82D+00 2.93D+05 184.7
- Grid integrated density: 191.818125966788
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42946 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 530 -1355.3887464488 -1.60D+01 1.89D+00 3.04D+05 185.0
- Grid integrated density: 192.564728508593
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29691 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 531 -1352.6544055393 2.73D+00 1.70D+00 2.95D+05 185.3
- Grid integrated density: 192.825360418705
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25418 T*S= -7.27E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 532 -1367.9697041794 -1.53D+01 1.67D+00 2.96D+05 185.6
- Grid integrated density: 191.995505535678
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.13495 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 533 -1368.0670348066 -9.73D-02 2.05D+00 3.17D+05 186.0
- Grid integrated density: 191.922060938878
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17582 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 534 -1350.3548046312 1.77D+01 1.47D+00 3.15D+05 186.3
- Grid integrated density: 191.962077570889
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25044 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 535 -1321.9902558136 2.84D+01 2.52D+00 3.12D+05 186.6
- Grid integrated density: 193.058746907640
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32256 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 536 -1305.2739930248 1.67D+01 1.93D+00 2.81D+05 187.0
- Grid integrated density: 192.636307601573
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29276 T*S= -3.95E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 537 -1353.6208841412 -4.83D+01 1.58D+00 2.98D+05 187.3
- Grid integrated density: 191.631340432774
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26823 T*S= -2.38E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 538 -1353.4593089411 1.62D-01 1.78D+00 3.16D+05 187.6
- Grid integrated density: 192.123006008925
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43785 T*S= -8.03E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 539 -1316.7264647020 3.67D+01 1.84D+00 3.21D+05 188.0
- Grid integrated density: 193.250514436723
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28050 T*S= -5.52E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 540 -1270.7013633824 4.60D+01 2.09D+00 3.03D+05 188.3
- Grid integrated density: 193.522973454418
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19521 T*S= -7.63E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 541 -1339.9297749166 -6.92D+01 1.68D+00 2.76D+05 188.7
- Grid integrated density: 192.354664512213
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22968 T*S= -4.41E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 542 -1385.0846303880 -4.52D+01 1.69D+00 3.04D+05 189.0
- Grid integrated density: 191.505864494079
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29778 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 543 -1353.3773783641 3.17D+01 1.78D+00 3.23D+05 189.3
- Grid integrated density: 192.092380656598
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19236 T*S= -9.01E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 544 -1316.2955295613 3.71D+01 1.74D+00 3.14D+05 189.7
- Grid integrated density: 192.433624164737
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22992 T*S= -2.16E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 545 -1313.0016746391 3.29D+00 2.01D+00 2.94D+05 190.0
- Grid integrated density: 193.051779747095
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.18018 T*S= -2.46E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 546 -1359.6911313477 -4.67D+01 1.68D+00 2.80D+05 190.4
- Grid integrated density: 192.412822444746
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17129 T*S= -5.95E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 547 -1378.8594447549 -1.92D+01 1.57D+00 3.00D+05 190.7
- Grid integrated density: 192.812503293035
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.08120 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 548 -1345.1337647876 3.37D+01 1.64D+00 3.17D+05 191.1
- Grid integrated density: 192.377484817835
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.05880 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 549 -1348.6132393511 -3.48D+00 1.72D+00 3.18D+05 191.4
- Grid integrated density: 192.343254918279
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.12018 T*S= -4.17E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 550 -1341.0923495077 7.52D+00 1.59D+00 2.99D+05 191.8
- Grid integrated density: 192.670826725772
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19653 T*S= -1.89E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 551 -1352.6300004496 -1.15D+01 1.73D+00 2.96D+05 192.1
- Grid integrated density: 192.346500370684
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.16078 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 552 -1388.0492293454 -3.54D+01 1.42D+00 3.03D+05 192.5
- Grid integrated density: 192.921316183736
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.15097 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 553 -1377.5357701425 1.05D+01 1.49D+00 3.16D+05 192.8
- Grid integrated density: 192.842686715679
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20720 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 554 -1357.7470430916 1.98D+01 1.79D+00 3.11D+05 193.1
- Grid integrated density: 192.226264401768
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21698 T*S= -9.11E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 555 -1354.6348280032 3.11D+00 1.69D+00 3.05D+05 193.5
- Grid integrated density: 191.980663266561
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47757 T*S= -4.33E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 556 -1342.5120018287 1.21D+01 2.11D+00 2.99D+05 193.9
- Grid integrated density: 193.157427695128
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20087 T*S= -1.65E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 557 -1325.6431407689 1.69D+01 2.11D+00 2.87D+05 194.2
- Grid integrated density: 193.405260058226
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25581 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 558 -1353.8001937881 -2.82D+01 1.72D+00 2.95D+05 194.6
- Grid integrated density: 193.123592791682
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35633 T*S= -4.46E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 559 -1364.5288312563 -1.07D+01 1.80D+00 3.04D+05 194.9
- Grid integrated density: 192.358271569598
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36092 T*S= -2.92E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 560 -1346.0194877912 1.85D+01 1.94D+00 3.12D+05 195.3
- Grid integrated density: 191.626169702868
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37303 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 561 -1326.4006417946 1.96D+01 1.44D+00 3.06D+05 195.6
- Grid integrated density: 193.308874858708
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33488 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 562 -1339.8097438542 -1.34D+01 2.03D+00 3.02D+05 195.9
- Grid integrated density: 193.755573844116
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26018 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 563 -1361.3386788618 -2.15D+01 1.52D+00 2.88D+05 196.3
- Grid integrated density: 192.875203423852
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36562 T*S= -2.98E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 564 -1386.1457184090 -2.48D+01 1.67D+00 3.14D+05 196.6
- Grid integrated density: 192.403539303957
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28061 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 565 -1329.7605008171 5.64D+01 2.07D+00 3.28D+05 197.0
- Grid integrated density: 191.717954730306
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41391 T*S= -2.49E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 566 -1217.6348383243 1.12D+02 1.83D+00 3.13D+05 197.3
- Grid integrated density: 193.786938122303
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23548 T*S= -1.19E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 567 -1267.0772939441 -4.94D+01 1.76D+00 2.92D+05 197.7
- Grid integrated density: 193.830195564519
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38368 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 568 -1365.1200579514 -9.80D+01 1.85D+00 2.68D+05 198.0
- Grid integrated density: 192.398000092560
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35989 T*S= -7.92E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 569 -1394.0431599771 -2.89D+01 1.35D+00 3.07D+05 198.4
- Grid integrated density: 192.136808995211
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32980 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 570 -1348.5158306253 4.55D+01 1.61D+00 3.24D+05 198.7
- Grid integrated density: 192.819280551646
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46338 T*S= -2.43E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 571 -1307.3859325650 4.11D+01 1.72D+00 3.15D+05 199.1
- Grid integrated density: 193.355947253256
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.64758 T*S= -1.59E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 572 -1257.0488653726 5.03D+01 1.95D+00 2.74D+05 199.4
- Grid integrated density: 193.648436524732
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.53197 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 573 -1361.4546129936 -1.04D+02 1.86D+00 2.80D+05 199.8
- Grid integrated density: 192.207272831259
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.53500 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 574 -1391.1307986370 -2.97D+01 1.53D+00 3.12D+05 200.1
- Grid integrated density: 192.288223940854
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25792 T*S= -2.45E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 575 -1342.0883270569 4.90D+01 1.76D+00 3.18D+05 200.5
- Grid integrated density: 192.981912116823
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23655 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 576 -1323.8896337598 1.82D+01 1.89D+00 3.21D+05 200.8
- Grid integrated density: 194.019087442669
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17328 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 577 -1263.2502128443 6.06D+01 1.79D+00 2.90D+05 201.2
- Grid integrated density: 193.603039713154
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26050 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 578 -1321.2812697570 -5.80D+01 1.88D+00 2.90D+05 201.5
- Grid integrated density: 192.110312452744
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45518 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 579 -1308.8714076759 1.24D+01 1.89D+00 2.99D+05 201.9
- Grid integrated density: 192.401288123488
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40076 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 580 -1351.0137218470 -4.21D+01 1.47D+00 3.13D+05 202.2
- Grid integrated density: 192.762790670949
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41281 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 581 -1338.2840584243 1.27D+01 1.95D+00 3.10D+05 202.6
- Grid integrated density: 193.113850935023
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50360 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 582 -1343.5269125669 -5.24D+00 2.13D+00 2.98D+05 202.9
- Grid integrated density: 192.190259954986
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.65861 T*S= -7.99E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 583 -1307.7060490215 3.58D+01 2.00D+00 2.93D+05 203.3
- Grid integrated density: 192.267808026474
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46128 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 584 -1215.9255515757 9.18D+01 2.30D+00 2.99D+05 203.6
- Grid integrated density: 192.494683348817
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42441 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 585 -1298.3360161243 -8.24D+01 1.61D+00 3.06D+05 203.9
- Grid integrated density: 192.479909550861
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34675 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 586 -1333.2812807903 -3.49D+01 1.87D+00 3.02D+05 204.3
- Grid integrated density: 192.346005915446
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26208 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 587 -1360.3412988400 -2.71D+01 1.88D+00 3.08D+05 204.6
- Grid integrated density: 191.429594272150
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60721 T*S= -1.21E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 588 -1352.6237040422 7.72D+00 1.67D+00 3.16D+05 205.0
- Grid integrated density: 192.478644532274
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45947 T*S= -7.15E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 589 -1286.5107181652 6.61D+01 2.24D+00 3.03D+05 205.3
- Grid integrated density: 192.995191846546
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60159 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 590 -1239.4635152745 4.70D+01 1.77D+00 2.79D+05 205.7
- Grid integrated density: 193.210597356450
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46527 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 591 -1332.8738110035 -9.34D+01 1.91D+00 2.88D+05 206.0
- Grid integrated density: 192.381009397461
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49150 T*S= -7.67E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 592 -1364.0934219529 -3.12D+01 1.64D+00 3.02D+05 206.4
- Grid integrated density: 191.926608527105
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.74577 T*S= -1.54E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 593 -1352.2700611419 1.18D+01 1.70D+00 3.22D+05 206.7
- Grid integrated density: 192.601019054022
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44699 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 594 -1307.0141467125 4.53D+01 2.33D+00 3.02D+05 207.0
- Grid integrated density: 193.047746419767
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54985 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 595 -1267.6951990593 3.93D+01 1.79D+00 2.96D+05 207.4
- Grid integrated density: 192.741011418085
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46769 T*S= -2.14E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 596 -1255.9345067033 1.18D+01 1.97D+00 3.13D+05 207.7
- Grid integrated density: 192.038439935661
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60770 T*S= -3.02E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 597 -1207.0830612451 4.89D+01 1.58D+00 3.10D+05 208.1
- Grid integrated density: 192.566407094852
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60828 T*S= -6.37E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 598 -1248.6070572948 -4.15D+01 1.78D+00 3.21D+05 208.4
- Grid integrated density: 192.553550664363
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60148 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 599 -1262.2768801899 -1.37D+01 2.12D+00 3.00D+05 208.8
- Grid integrated density: 192.681053044037
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40297 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 600 -1324.8512508730 -6.26D+01 1.79D+00 2.87D+05 209.1
- Grid integrated density: 191.616963012468
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51740 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 601 -1359.9530321409 -3.51D+01 1.58D+00 3.00D+05 209.4
- Grid integrated density: 191.747983264317
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.72712 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 602 -1267.3506600562 9.26D+01 1.55D+00 3.04D+05 209.7
- Grid integrated density: 192.485352110113
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48726 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 603 -1277.2425142998 -9.89D+00 1.80D+00 3.02D+05 210.1
- Grid integrated density: 193.131917205594
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.58434 T*S= -3.17E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 604 -1317.7247150738 -4.05D+01 1.87D+00 2.95D+05 210.4
- Grid integrated density: 193.115734011402
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45935 T*S= -2.00E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 605 -1350.2861077400 -3.26D+01 1.72D+00 3.00D+05 210.7
- Grid integrated density: 192.115088455151
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51283 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 606 -1373.0128575096 -2.27D+01 2.02D+00 3.16D+05 211.1
- Grid integrated density: 192.448663223293
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41600 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 607 -1345.0195127952 2.80D+01 1.77D+00 3.12D+05 211.4
- Grid integrated density: 192.484717191588
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38913 T*S= -2.20E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 608 -1310.7368589611 3.43D+01 2.02D+00 3.01D+05 211.7
- Grid integrated density: 192.227145106190
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42403 T*S= -1.30E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 609 -1336.2073931919 -2.55D+01 2.03D+00 3.03D+05 212.1
- Grid integrated density: 192.482056082536
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49583 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 610 -1335.6425328988 5.65D-01 1.71D+00 3.01D+05 212.4
- Grid integrated density: 192.188278942788
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54368 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 611 -1324.0782841543 1.16D+01 1.99D+00 2.82D+05 212.7
- Grid integrated density: 193.213316530270
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42190 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 612 -1334.5017549174 -1.04D+01 2.00D+00 2.87D+05 213.1
- Grid integrated density: 193.247074861702
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33127 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 613 -1301.3007344444 3.32D+01 1.77D+00 2.99D+05 213.4
- Grid integrated density: 192.157365336882
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29748 T*S= -6.24E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 614 -1335.4301667301 -3.41D+01 1.69D+00 3.19D+05 213.8
- Grid integrated density: 191.207328179881
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47730 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 615 -1249.3856003298 8.60D+01 1.79D+00 3.24D+05 214.1
- Grid integrated density: 192.343422373215
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44114 T*S= -2.32E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 616 -1161.3890360068 8.80D+01 1.88D+00 3.07D+05 214.4
- Grid integrated density: 192.945222543242
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28953 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 617 -1227.8312725449 -6.64D+01 1.80D+00 2.88D+05 214.8
- Grid integrated density: 193.043278468350
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24202 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 618 -1308.7340833300 -8.09D+01 1.58D+00 2.95D+05 215.1
- Grid integrated density: 191.946808255579
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23285 T*S= -1.91E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 619 -1340.5599660198 -3.18D+01 1.62D+00 3.09D+05 215.5
- Grid integrated density: 191.111889865209
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43811 T*S= -8.32E-24 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 620 -1330.5176236724 1.00D+01 2.03D+00 3.20D+05 215.8
- Grid integrated density: 192.642500267385
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54347 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 621 -1322.6918253796 7.83D+00 2.50D+00 2.97D+05 216.2
- Grid integrated density: 193.147717925996
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.67408 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 622 -1280.4931208848 4.22D+01 1.99D+00 2.84D+05 216.5
- Grid integrated density: 192.888743210358
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44532 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 623 -1328.3606143663 -4.79D+01 1.88D+00 2.99D+05 216.8
- Grid integrated density: 191.912164492614
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47362 T*S= -2.08E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 624 -1349.6371494528 -2.13D+01 1.67D+00 3.22D+05 217.2
- Grid integrated density: 192.326344457288
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47908 T*S= -2.37E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 625 -1317.7706576397 3.19D+01 1.96D+00 3.16D+05 217.5
- Grid integrated density: 193.186420966424
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26241 T*S= -8.22E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 626 -1304.2684953407 1.35D+01 1.99D+00 2.93D+05 217.9
- Grid integrated density: 192.990051765743
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17708 T*S= -5.47E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 627 -1350.2866452280 -4.60D+01 2.04D+00 2.69D+05 218.2
- Grid integrated density: 192.113094793587
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17652 T*S= -7.57E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 628 -1368.2377263673 -1.80D+01 1.81D+00 2.90D+05 218.6
- Grid integrated density: 191.867593785144
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23087 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 629 -1330.5937252828 3.76D+01 1.83D+00 3.20D+05 218.9
- Grid integrated density: 192.342207759310
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25627 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 630 -1272.4125873862 5.82D+01 1.82D+00 3.06D+05 219.2
- Grid integrated density: 192.814596098102
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34866 T*S= -6.33E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 631 -1328.2559766364 -5.58D+01 1.42D+00 2.95D+05 219.6
- Grid integrated density: 193.369436029512
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27195 T*S= -4.04E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 632 -1345.0294159808 -1.68D+01 1.85D+00 2.99D+05 219.9
- Grid integrated density: 192.435248063255
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36736 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 633 -1375.7661352329 -3.07D+01 1.73D+00 3.02D+05 220.3
- Grid integrated density: 193.141081771333
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19569 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 634 -1351.8124522223 2.40D+01 1.58D+00 3.06D+05 220.6
- Grid integrated density: 193.279669272778
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34178 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 635 -1355.9614698309 -4.15D+00 2.08D+00 3.28D+05 220.9
- Grid integrated density: 192.586137093472
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36277 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 636 -1349.7236056955 6.24D+00 1.53D+00 3.12D+05 221.3
- Grid integrated density: 192.143213412958
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.59765 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 637 -1318.6116261709 3.11D+01 2.15D+00 2.91D+05 221.6
- Grid integrated density: 192.187223075221
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38847 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 638 -1307.8365228883 1.08D+01 2.07D+00 2.81D+05 222.0
- Grid integrated density: 193.122108673580
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34617 T*S= -5.31E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 639 -1346.9026872003 -3.91D+01 1.77D+00 2.90D+05 222.3
- Grid integrated density: 193.067075530961
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31018 T*S= -1.71E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 640 -1366.5077004740 -1.96D+01 1.97D+00 3.15D+05 222.7
- Grid integrated density: 192.101073454693
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31227 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 641 -1360.0006122066 6.51D+00 1.86D+00 3.16D+05 223.0
- Grid integrated density: 191.461745395302
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48520 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 642 -1308.2969485566 5.17D+01 1.92D+00 3.07D+05 223.4
- Grid integrated density: 192.614600583245
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43355 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 643 -1257.3219049669 5.10D+01 2.11D+00 2.83D+05 223.7
- Grid integrated density: 192.774903002020
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35233 T*S= -1.18E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 644 -1341.4555068988 -8.41D+01 1.59D+00 2.98D+05 224.0
- Grid integrated density: 192.807301205081
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29774 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 645 -1359.3795077118 -1.79D+01 1.81D+00 3.12D+05 224.4
- Grid integrated density: 191.952013829703
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29759 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 646 -1360.3004941020 -9.21D-01 1.74D+00 3.14D+05 224.7
- Grid integrated density: 191.754415907967
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34862 T*S= -1.87E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 647 -1320.5850239968 3.97D+01 2.07D+00 3.00D+05 225.1
- Grid integrated density: 193.326086163250
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39796 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 648 -1344.2978325560 -2.37D+01 2.01D+00 2.89D+05 225.4
- Grid integrated density: 192.944238862048
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50397 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 649 -1347.4466743215 -3.15D+00 1.87D+00 2.96D+05 225.8
- Grid integrated density: 192.659396375375
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50114 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 650 -1329.4609179959 1.80D+01 2.05D+00 3.25D+05 226.1
- Grid integrated density: 191.565240892713
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50760 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 651 -1277.8248131641 5.16D+01 1.92D+00 3.17D+05 226.4
- Grid integrated density: 192.804238783824
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50535 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 652 -1267.8016572577 1.00D+01 2.30D+00 3.03D+05 226.8
- Grid integrated density: 193.750520119786
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30925 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 653 -1298.2873944215 -3.05D+01 1.66D+00 2.96D+05 227.1
- Grid integrated density: 193.521384439241
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25831 T*S= -2.08E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 654 -1358.1075147294 -5.98D+01 1.76D+00 2.96D+05 227.5
- Grid integrated density: 192.357956995367
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22551 T*S= -3.96E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 655 -1368.2983751399 -1.02D+01 1.95D+00 2.96D+05 227.8
- Grid integrated density: 191.837576247259
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27337 T*S= -8.02E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 656 -1347.8321083131 2.05D+01 1.88D+00 3.11D+05 228.2
- Grid integrated density: 192.970283227204
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29042 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 657 -1334.3751560829 1.35D+01 1.96D+00 2.89D+05 228.5
- Grid integrated density: 193.838651648944
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27741 T*S= -4.32E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 658 -1359.0412866759 -2.47D+01 1.51D+00 2.98D+05 228.8
- Grid integrated density: 192.584642477650
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26124 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 659 -1381.2364470038 -2.22D+01 2.29D+00 3.09D+05 229.2
- Grid integrated density: 191.861903605030
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21952 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 660 -1356.5083728718 2.47D+01 1.84D+00 3.18D+05 229.5
- Grid integrated density: 192.371201666775
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22552 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 661 -1312.6500963053 4.39D+01 1.98D+00 3.12D+05 229.9
- Grid integrated density: 193.307489482801
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19874 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 662 -1317.0558690889 -4.41D+00 1.76D+00 2.95D+05 230.2
- Grid integrated density: 193.256282990467
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29115 T*S= -1.21E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 663 -1361.0458532739 -4.40D+01 1.64D+00 2.97D+05 230.6
- Grid integrated density: 192.189328494258
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23143 T*S= -7.27E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 664 -1357.6617432407 3.38D+00 2.12D+00 3.05D+05 230.9
- Grid integrated density: 191.491774717804
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21760 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 665 -1339.3797848334 1.83D+01 1.87D+00 3.18D+05 231.2
- Grid integrated density: 192.282314130821
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22957 T*S= -8.39E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 666 -1318.4526304660 2.09D+01 2.13D+00 3.02D+05 231.6
- Grid integrated density: 193.336047033173
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22274 T*S= -9.96E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 667 -1345.2132140881 -2.68D+01 1.73D+00 3.05D+05 231.9
- Grid integrated density: 192.583139906182
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24419 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 668 -1371.6725697753 -2.65D+01 1.83D+00 3.05D+05 232.2
- Grid integrated density: 191.627314367627
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27693 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 669 -1360.2328336788 1.14D+01 1.95D+00 3.07D+05 232.5
- Grid integrated density: 192.088872722044
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31422 T*S= -1.50E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 670 -1327.9663323028 3.23D+01 2.26D+00 3.08D+05 232.9
- Grid integrated density: 193.542356764795
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24461 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 671 -1320.1908315169 7.78D+00 1.73D+00 2.89D+05 233.2
- Grid integrated density: 193.458444752309
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22697 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 672 -1355.2753561090 -3.51D+01 2.02D+00 2.87D+05 233.5
- Grid integrated density: 192.689549090109
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25648 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 673 -1364.1270990239 -8.85D+00 1.66D+00 3.02D+05 233.8
- Grid integrated density: 191.586377235936
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31246 T*S= -6.40E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 674 -1334.5851407890 2.95D+01 1.75D+00 3.09D+05 234.2
- Grid integrated density: 192.584067108740
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30070 T*S= -3.74E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 675 -1312.5001640030 2.21D+01 2.12D+00 3.11D+05 234.5
- Grid integrated density: 193.238431181526
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24864 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 676 -1333.9277136251 -2.14D+01 1.56D+00 2.98D+05 234.8
- Grid integrated density: 192.261893526906
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25498 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 677 -1361.1996020065 -2.73D+01 2.31D+00 2.98D+05 235.2
- Grid integrated density: 191.753030481648
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23046 T*S= -7.56E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 678 -1352.7146815296 8.48D+00 1.68D+00 3.10D+05 235.5
- Grid integrated density: 191.582731503177
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22246 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 679 -1341.4746672720 1.12D+01 1.98D+00 3.08D+05 235.8
- Grid integrated density: 193.252652016673
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21564 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 680 -1321.6754755833 1.98D+01 2.17D+00 3.06D+05 236.2
- Grid integrated density: 193.033032444075
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27865 T*S= -2.35E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 681 -1348.1871240547 -2.65D+01 1.61D+00 3.02D+05 236.5
- Grid integrated density: 192.097661393057
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33232 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 682 -1345.1429677901 3.04D+00 2.12D+00 3.02D+05 236.8
- Grid integrated density: 191.708387529240
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32845 T*S= -1.60E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 683 -1327.2803463190 1.79D+01 1.62D+00 2.92D+05 237.2
- Grid integrated density: 192.956618452472
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25559 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 684 -1338.1886964024 -1.09D+01 1.74D+00 2.87D+05 237.5
- Grid integrated density: 193.768983595102
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27746 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 685 -1354.9670288621 -1.68D+01 1.86D+00 2.98D+05 237.8
- Grid integrated density: 192.809582084010
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26397 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 686 -1378.7805761231 -2.38D+01 1.70D+00 3.03D+05 238.1
- Grid integrated density: 191.486317961243
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27631 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 687 -1359.2440508405 1.95D+01 1.80D+00 3.15D+05 238.5
- Grid integrated density: 191.438646969220
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40192 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 688 -1295.4445314061 6.38D+01 2.30D+00 2.89D+05 238.8
- Grid integrated density: 192.967975311675
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26548 T*S= -1.30E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 689 -1320.9573702378 -2.55D+01 1.54D+00 2.83D+05 239.2
- Grid integrated density: 193.517641444059
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25730 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 690 -1364.2828118302 -4.33D+01 1.26D+00 2.81D+05 239.5
- Grid integrated density: 192.367077435332
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25991 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 691 -1391.6919829450 -2.74D+01 1.59D+00 3.15D+05 239.8
- Grid integrated density: 191.196925008360
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34371 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 692 -1364.3975721501 2.73D+01 1.37D+00 3.23D+05 240.1
- Grid integrated density: 192.482587738247
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27414 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 693 -1337.4635186642 2.69D+01 1.72D+00 3.00D+05 240.5
- Grid integrated density: 193.182122251697
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24986 T*S= -4.73E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 694 -1360.1770825469 -2.27D+01 1.54D+00 2.88D+05 240.8
- Grid integrated density: 193.327941251463
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30864 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 695 -1374.1780626363 -1.40D+01 1.42D+00 3.02D+05 241.1
- Grid integrated density: 192.376342025147
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32397 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 696 -1349.0796364474 2.51D+01 1.87D+00 3.26D+05 241.5
- Grid integrated density: 192.317249571156
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31721 T*S= -3.84E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 697 -1292.9970166893 5.61D+01 1.78D+00 3.23D+05 241.8
- Grid integrated density: 192.303200278959
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31940 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 698 -1249.4382087081 4.36D+01 2.34D+00 3.02D+05 242.1
- Grid integrated density: 192.764867635935
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34213 T*S= -3.27E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 699 -1339.4510151775 -9.00D+01 1.73D+00 2.80D+05 242.5
- Grid integrated density: 192.448819191720
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27431 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 700 -1370.3981926628 -3.09D+01 1.67D+00 2.93D+05 242.8
- Grid integrated density: 191.672281957350
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32839 T*S= -5.30E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 701 -1359.1135782671 1.13D+01 1.63D+00 3.16D+05 243.1
- Grid integrated density: 192.188581686460
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38210 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 702 -1334.1355050227 2.50D+01 1.68D+00 3.19D+05 243.5
- Grid integrated density: 192.893425602276
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48121 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 703 -1332.0413195364 2.09D+00 1.63D+00 3.10D+05 243.8
- Grid integrated density: 192.895597626767
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.63843 T*S= -1.13E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 704 -1319.0762760655 1.30D+01 1.77D+00 2.83D+05 244.1
- Grid integrated density: 192.438747131034
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.54331 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 705 -1378.2506926027 -5.92D+01 1.61D+00 2.87D+05 244.5
- Grid integrated density: 192.418561991505
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48786 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 706 -1355.6142109853 2.26D+01 1.74D+00 3.11D+05 244.8
- Grid integrated density: 192.133616459683
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49576 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 707 -1341.0962764762 1.45D+01 1.69D+00 3.12D+05 245.2
- Grid integrated density: 192.592972261166
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.71479 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 708 -1342.2894052552 -1.19D+00 1.73D+00 3.11D+05 245.5
- Grid integrated density: 192.356715687228
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48058 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 709 -1327.9374067904 1.44D+01 1.92D+00 2.99D+05 245.9
- Grid integrated density: 192.215775370279
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43293 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 710 -1325.6438415941 2.29D+00 1.68D+00 3.03D+05 246.2
- Grid integrated density: 192.680996662539
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38271 T*S= -5.64E-15 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 711 -1318.0113348787 7.63D+00 1.83D+00 3.01D+05 246.6
- Grid integrated density: 192.317158404635
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35807 T*S= -5.57E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 712 -1333.3463082950 -1.53D+01 2.10D+00 3.18D+05 246.9
- Grid integrated density: 192.115660825565
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39445 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 713 -1345.7891841120 -1.24D+01 1.49D+00 3.16D+05 247.2
- Grid integrated density: 191.999331645688
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34189 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 714 -1315.1557563148 3.06D+01 1.88D+00 3.13D+05 247.6
- Grid integrated density: 192.444657450583
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55058 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 715 -1321.9518405053 -6.80D+00 2.09D+00 2.70D+05 247.9
- Grid integrated density: 192.818151674415
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42658 T*S= -1.38E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 716 -1358.2202539424 -3.63D+01 1.28D+00 2.79D+05 248.2
- Grid integrated density: 192.684298944791
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44487 T*S= -3.67E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 717 -1346.2052332594 1.20D+01 1.95D+00 3.10D+05 248.6
- Grid integrated density: 192.130938652243
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43787 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 718 -1324.2339463950 2.20D+01 1.81D+00 3.16D+05 248.9
- Grid integrated density: 191.405691426242
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60615 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 719 -1288.2561172878 3.60D+01 1.76D+00 3.07D+05 249.3
- Grid integrated density: 193.127153621211
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40469 T*S= -7.43E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 720 -1302.0353457896 -1.38D+01 1.96D+00 2.86D+05 249.6
- Grid integrated density: 193.358903826471
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39559 T*S= -2.03E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 721 -1352.4379655233 -5.04D+01 1.38D+00 2.98D+05 250.0
- Grid integrated density: 192.611143638673
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45068 T*S= -1.22E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 722 -1366.0703614091 -1.36D+01 2.16D+00 3.22D+05 250.3
- Grid integrated density: 191.890793545514
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40226 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 723 -1342.8406027620 2.32D+01 2.02D+00 3.22D+05 250.6
- Grid integrated density: 192.194059442829
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39561 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 724 -1315.1946937423 2.76D+01 1.55D+00 3.09D+05 251.0
- Grid integrated density: 192.701405206400
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48320 T*S= -9.31E-24 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 725 -1322.9461335661 -7.75D+00 2.27D+00 3.05D+05 251.3
- Grid integrated density: 193.331582802733
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43789 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 726 -1300.1341104466 2.28D+01 1.47D+00 2.86D+05 251.7
- Grid integrated density: 192.389357384152
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41338 T*S= -2.49E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 727 -1368.9270364110 -6.88D+01 1.93D+00 3.03D+05 252.0
- Grid integrated density: 191.775893709773
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26670 T*S= -2.11E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 728 -1354.3714797964 1.46D+01 1.67D+00 3.28D+05 252.4
- Grid integrated density: 192.159654481821
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35931 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 729 -1335.0424678992 1.93D+01 1.89D+00 3.14D+05 252.7
- Grid integrated density: 193.326913387503
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33661 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 730 -1307.7305056450 2.73D+01 1.97D+00 2.94D+05 253.1
- Grid integrated density: 193.374291708197
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41963 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 731 -1350.0716348735 -4.23D+01 1.47D+00 3.00D+05 253.4
- Grid integrated density: 192.099251003581
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29893 T*S= -2.00E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 732 -1341.4349217506 8.64D+00 1.77D+00 3.14D+05 253.8
- Grid integrated density: 191.743134237631
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29827 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 733 -1301.0222823309 4.04D+01 1.77D+00 3.22D+05 254.1
- Grid integrated density: 192.068396919353
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35579 T*S= -6.43E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 734 -1307.0289043927 -6.01D+00 1.86D+00 3.13D+05 254.5
- Grid integrated density: 192.549366863820
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31092 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 735 -1307.4560023581 -4.27D-01 1.95D+00 3.04D+05 254.8
- Grid integrated density: 192.718964145865
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26220 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 736 -1340.1616723032 -3.27D+01 1.79D+00 3.04D+05 255.2
- Grid integrated density: 191.788710242277
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36923 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 737 -1360.6251922756 -2.05D+01 1.93D+00 3.09D+05 255.5
- Grid integrated density: 192.163423226160
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26961 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 738 -1313.1623796407 4.75D+01 1.77D+00 3.09D+05 255.9
- Grid integrated density: 192.724718404443
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22559 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 739 -1331.5533397224 -1.84D+01 2.11D+00 3.07D+05 256.2
- Grid integrated density: 192.879083495705
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26228 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 740 -1345.5606090839 -1.40D+01 1.61D+00 3.03D+05 256.6
- Grid integrated density: 192.886912306993
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33948 T*S= -1.24E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 741 -1345.0541878929 5.06D-01 2.11D+00 2.87D+05 256.9
- Grid integrated density: 192.080570031103
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30577 T*S= -3.32E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 742 -1360.2995412766 -1.52D+01 1.63D+00 2.95D+05 257.3
- Grid integrated density: 192.238267398416
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30938 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 743 -1358.9285939466 1.37D+00 1.79D+00 3.09D+05 257.6
- Grid integrated density: 192.921973281880
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35509 T*S= -5.70E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 744 -1352.6263083574 6.30D+00 1.49D+00 3.12D+05 258.0
- Grid integrated density: 193.108447595925
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35194 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 745 -1334.3017394910 1.83D+01 1.66D+00 3.14D+05 258.3
- Grid integrated density: 192.808201607998
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36716 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 746 -1309.8038695782 2.45D+01 2.28D+00 3.18D+05 258.7
- Grid integrated density: 192.709984235045
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37098 T*S= -5.22E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 747 -1301.1638728716 8.64D+00 1.91D+00 3.01D+05 259.0
- Grid integrated density: 192.796520797394
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36168 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 748 -1336.2387690816 -3.51D+01 2.14D+00 3.03D+05 259.4
- Grid integrated density: 193.253826519432
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31063 T*S= -1.90E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 749 -1350.5233092165 -1.43D+01 1.38D+00 3.08D+05 259.7
- Grid integrated density: 192.833192971041
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34687 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 750 -1353.2638008442 -2.74D+00 1.83D+00 3.17D+05 260.0
- Grid integrated density: 192.193524517999
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33650 T*S= -1.24E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 751 -1341.4071937950 1.19D+01 2.11D+00 2.93D+05 260.4
- Grid integrated density: 192.523883289143
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32545 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 752 -1354.1657559682 -1.28D+01 1.80D+00 3.01D+05 260.7
- Grid integrated density: 193.264787974542
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25162 T*S= -9.01E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 753 -1346.5749790953 7.59D+00 1.75D+00 2.99D+05 261.0
- Grid integrated density: 192.549104087133
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24700 T*S= -9.03E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 754 -1376.2248194157 -2.96D+01 1.38D+00 3.13D+05 261.4
- Grid integrated density: 192.333822177687
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27331 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 755 -1344.8343628582 3.14D+01 1.94D+00 3.26D+05 261.7
- Grid integrated density: 192.978686290489
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31815 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 756 -1309.2429866000 3.56D+01 1.47D+00 2.97D+05 262.1
- Grid integrated density: 193.487523631339
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20544 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 757 -1338.6158138707 -2.94D+01 1.97D+00 2.96D+05 262.4
- Grid integrated density: 193.358949859014
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29250 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 758 -1382.9326311609 -4.43D+01 1.35D+00 2.80D+05 262.8
- Grid integrated density: 192.016490321119
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32738 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 759 -1382.2600020072 6.73D-01 1.51D+00 3.09D+05 263.1
- Grid integrated density: 191.964793597038
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24187 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 760 -1317.0978829965 6.52D+01 1.73D+00 3.18D+05 263.5
- Grid integrated density: 192.246163638931
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34845 T*S= -7.86E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 761 -1312.4196002734 4.68D+00 1.71D+00 3.06D+05 263.8
- Grid integrated density: 192.871354063209
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29649 T*S= -1.89E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 762 -1304.1772036003 8.24D+00 1.49D+00 2.96D+05 264.2
- Grid integrated density: 192.454871812642
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29722 T*S= -2.76E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 763 -1348.5581801005 -4.44D+01 2.02D+00 3.03D+05 264.5
- Grid integrated density: 191.661688312511
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24893 T*S= -7.29E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 764 -1344.5844694883 3.97D+00 1.26D+00 3.09D+05 264.8
- Grid integrated density: 191.934028224774
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29708 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 765 -1341.4977446169 3.09D+00 1.90D+00 3.10D+05 265.2
- Grid integrated density: 192.865255588695
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.14894 T*S= -1.66E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 766 -1315.0417027016 2.65D+01 2.02D+00 3.10D+05 265.5
- Grid integrated density: 192.753447682864
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24243 T*S= -6.17E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 767 -1344.1485270528 -2.91D+01 1.40D+00 2.90D+05 265.9
- Grid integrated density: 192.161029641258
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47183 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 768 -1342.0477372214 2.10D+00 2.15D+00 2.97D+05 266.2
- Grid integrated density: 191.449149198256
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48924 T*S= -1.05E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 769 -1350.1596465343 -8.11D+00 1.74D+00 3.00D+05 266.6
- Grid integrated density: 192.460882935021
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41509 T*S= -6.92E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 770 -1339.5169515029 1.06D+01 2.13D+00 3.08D+05 266.9
- Grid integrated density: 193.529736502005
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38852 T*S= -1.56E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 771 -1349.4157552037 -9.90D+00 1.66D+00 2.98D+05 267.3
- Grid integrated density: 192.438881232071
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39181 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 772 -1368.9157122388 -1.95D+01 1.57D+00 3.12D+05 267.6
- Grid integrated density: 192.080245550631
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34216 T*S= -3.08E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 773 -1336.5547451651 3.24D+01 2.27D+00 3.06D+05 268.0
- Grid integrated density: 192.352553962728
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24514 T*S= -5.51E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 774 -1323.5435433793 1.30D+01 1.86D+00 2.82D+05 268.3
- Grid integrated density: 193.880966521661
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17190 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 775 -1344.2876747084 -2.07D+01 1.85D+00 2.88D+05 268.7
- Grid integrated density: 193.590906690803
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28564 T*S= -3.85E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 776 -1373.9534268896 -2.97D+01 1.54D+00 3.04D+05 269.0
- Grid integrated density: 192.091302440017
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24861 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 777 -1335.4888463593 3.85D+01 2.52D+00 3.24D+05 269.4
- Grid integrated density: 191.412009585433
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60221 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 778 -1164.3776695612 1.71D+02 2.18D+00 3.14D+05 269.7
- Grid integrated density: 192.106811119319
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47849 T*S= -1.89E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 779 -1283.4526587135 -1.19D+02 2.31D+00 2.91D+05 270.1
- Grid integrated density: 192.881494859730
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47605 T*S= -2.43E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 780 -1339.5839324721 -5.61D+01 1.44D+00 2.87D+05 270.4
- Grid integrated density: 192.892599957537
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50934 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 781 -1353.3800153456 -1.38D+01 1.74D+00 3.12D+05 270.8
- Grid integrated density: 191.840886184774
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41712 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 782 -1337.1467640390 1.62D+01 1.79D+00 3.16D+05 271.1
- Grid integrated density: 191.611774737183
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43403 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 783 -1308.8062322206 2.83D+01 1.80D+00 3.06D+05 271.5
- Grid integrated density: 192.271561405077
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.72120 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 784 -1313.1869525603 -4.38D+00 2.20D+00 2.98D+05 271.8
- Grid integrated density: 193.276652923629
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60682 T*S= -5.53E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 785 -1310.6299176539 2.56D+00 1.79D+00 2.88D+05 272.2
- Grid integrated density: 193.072424453116
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40270 T*S= -2.56E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 786 -1351.8542332487 -4.12D+01 1.90D+00 3.14D+05 272.5
- Grid integrated density: 192.000523767394
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26181 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 787 -1352.3612436422 -5.07D-01 1.92D+00 3.26D+05 272.9
- Grid integrated density: 191.533921948446
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42585 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 788 -1342.3455398644 1.00D+01 1.82D+00 3.08D+05 273.2
- Grid integrated density: 192.207801733701
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32620 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 789 -1338.4479692039 3.90D+00 2.14D+00 3.01D+05 273.5
- Grid integrated density: 192.778728375945
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30579 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 790 -1346.2152197616 -7.77D+00 1.77D+00 2.82D+05 273.9
- Grid integrated density: 192.328841398270
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35566 T*S= -2.16E-17 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 791 -1360.9898648950 -1.48D+01 1.74D+00 2.89D+05 274.2
- Grid integrated density: 192.249629945776
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36109 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 792 -1349.6652256758 1.13D+01 1.80D+00 3.06D+05 274.6
- Grid integrated density: 192.775342080922
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32589 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 793 -1336.7351385269 1.29D+01 1.98D+00 3.15D+05 274.9
- Grid integrated density: 192.336729177553
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41998 T*S= -4.04E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 794 -1349.5607631335 -1.28D+01 1.76D+00 3.08D+05 275.3
- Grid integrated density: 192.744459744857
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37555 T*S= -5.86E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 795 -1335.5047843978 1.41D+01 1.78D+00 3.01D+05 275.6
- Grid integrated density: 192.169734792252
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30984 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 796 -1346.9350510666 -1.14D+01 1.71D+00 2.94D+05 276.0
- Grid integrated density: 192.224506567577
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27925 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 797 -1356.3989273722 -9.46D+00 1.69D+00 3.04D+05 276.3
- Grid integrated density: 192.828603549251
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.24673 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 798 -1356.5408273750 -1.42D-01 1.46D+00 3.05D+05 276.6
- Grid integrated density: 191.921376880980
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.18651 T*S= -3.15E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 799 -1357.9437676157 -1.40D+00 1.62D+00 3.15D+05 277.0
- Grid integrated density: 192.481489482852
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.16347 T*S= -8.23E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 800 -1336.3786812848 2.16D+01 1.83D+00 2.96D+05 277.3
- Grid integrated density: 191.848648565081
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29553 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 801 -1374.4625573010 -3.81D+01 1.62D+00 2.83D+05 277.6
- Grid integrated density: 192.950363511506
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25757 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 802 -1355.8649710918 1.86D+01 1.92D+00 3.03D+05 278.0
- Grid integrated density: 192.840437203060
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31875 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 803 -1356.4888302151 -6.24D-01 1.78D+00 3.04D+05 278.3
- Grid integrated density: 191.650127668637
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28829 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 804 -1361.7807201071 -5.29D+00 1.61D+00 3.09D+05 278.6
- Grid integrated density: 192.356721989063
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22752 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 805 -1348.8062578453 1.30D+01 1.67D+00 3.00D+05 278.9
- Grid integrated density: 192.819551459352
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.26511 T*S= -3.50E-22 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 806 -1356.9737646601 -8.17D+00 1.65D+00 2.75D+05 279.3
- Grid integrated density: 193.453132521769
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21735 T*S= -4.84E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 807 -1367.3914410872 -1.04D+01 1.41D+00 2.84D+05 279.6
- Grid integrated density: 192.465098627082
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22743 T*S= -7.51E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 808 -1375.0230796236 -7.63D+00 2.29D+00 3.14D+05 279.9
- Grid integrated density: 191.597283462211
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25306 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 809 -1346.4504335682 2.86D+01 1.92D+00 3.26D+05 280.3
- Grid integrated density: 192.105408636368
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28239 T*S= -7.89E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 810 -1321.7540244920 2.47D+01 2.32D+00 3.09D+05 280.6
- Grid integrated density: 193.654904342860
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.08555 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 811 -1345.6010500952 -2.38D+01 1.90D+00 3.01D+05 280.9
- Grid integrated density: 193.403542193474
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20405 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 812 -1370.8971817034 -2.53D+01 1.42D+00 2.88D+05 281.3
- Grid integrated density: 191.987356497130
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19424 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 813 -1376.5913189415 -5.69D+00 1.83D+00 3.12D+05 281.6
- Grid integrated density: 191.045669740514
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17923 T*S= -1.11E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 814 -1338.9666367130 3.76D+01 1.87D+00 3.10D+05 281.9
- Grid integrated density: 192.192892040325
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21324 T*S= -7.14E-10 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 815 -1311.2587731745 2.77D+01 1.90D+00 2.97D+05 282.3
- Grid integrated density: 193.636295757063
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.16611 T*S= -4.07E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 816 -1339.3517451695 -2.81D+01 1.95D+00 2.83D+05 282.6
- Grid integrated density: 192.882324350223
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29827 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 817 -1375.5055846490 -3.62D+01 1.55D+00 2.92D+05 282.9
- Grid integrated density: 191.732385169117
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25106 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 818 -1368.2492366449 7.26D+00 1.97D+00 3.23D+05 283.3
- Grid integrated density: 191.648890585658
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21670 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 819 -1336.8799946927 3.14D+01 1.63D+00 3.13D+05 283.6
- Grid integrated density: 192.477815536734
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28718 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 820 -1328.2058586331 8.67D+00 1.56D+00 3.08D+05 284.0
- Grid integrated density: 193.293084912321
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.11007 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 821 -1350.3004284435 -2.21D+01 1.47D+00 2.85D+05 284.3
- Grid integrated density: 192.225469465659
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19226 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 822 -1389.1332570594 -3.88D+01 1.65D+00 2.96D+05 284.7
- Grid integrated density: 191.598355060160
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21151 T*S= -2.48E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 823 -1352.9578287395 3.62D+01 1.74D+00 3.06D+05 285.0
- Grid integrated density: 191.525399781410
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.17302 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 824 -1327.2370613372 2.57D+01 1.95D+00 3.03D+05 285.3
- Grid integrated density: 192.457883271109
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.18723 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 825 -1338.7264034219 -1.15D+01 1.43D+00 2.97D+05 285.7
- Grid integrated density: 193.244944740579
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.16099 T*S= -7.00E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 826 -1342.4566670447 -3.73D+00 1.78D+00 2.94D+05 286.0
- Grid integrated density: 192.307189916753
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40283 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 827 -1356.4899835781 -1.40D+01 1.66D+00 2.88D+05 286.4
- Grid integrated density: 192.140279325265
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29755 T*S= -1.47E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 828 -1335.7175849588 2.08D+01 1.53D+00 2.96D+05 286.7
- Grid integrated density: 192.840263298802
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31972 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 829 -1338.8904402980 -3.17D+00 1.56D+00 3.04D+05 287.1
- Grid integrated density: 193.186082804365
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32779 T*S= -8.67E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 830 -1342.7498969964 -3.86D+00 1.58D+00 2.99D+05 287.4
- Grid integrated density: 192.435280530931
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57109 T*S= -1.38E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 831 -1334.2548233068 8.50D+00 2.10D+00 2.81D+05 287.7
- Grid integrated density: 192.087829981849
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39932 T*S= -7.08E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 832 -1338.5201509408 -4.27D+00 1.90D+00 2.85D+05 288.1
- Grid integrated density: 191.986352421981
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43846 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 833 -1358.1005101353 -1.96D+01 1.74D+00 3.01D+05 288.4
- Grid integrated density: 192.991457145948
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47650 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 834 -1351.4567664189 6.64D+00 1.63D+00 3.09D+05 288.8
- Grid integrated density: 192.436935096749
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41341 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 835 -1348.9992843960 2.46D+00 2.09D+00 3.13D+05 289.1
- Grid integrated density: 192.100019060761
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39380 T*S= -9.26E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 836 -1321.6393090454 2.74D+01 1.83D+00 3.09D+05 289.5
- Grid integrated density: 191.950730364898
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47589 T*S= -1.97E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 837 -1306.7201681341 1.49D+01 1.96D+00 2.99D+05 289.8
- Grid integrated density: 193.163270074548
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31223 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 838 -1322.6092001930 -1.59D+01 1.78D+00 2.97D+05 290.1
- Grid integrated density: 193.087346968378
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37888 T*S= -2.56E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 839 -1357.8706907725 -3.53D+01 1.44D+00 2.95D+05 290.5
- Grid integrated density: 192.159325420259
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31072 T*S= -4.11E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 840 -1355.8296427795 2.04D+00 1.94D+00 3.18D+05 290.8
- Grid integrated density: 191.928340445984
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43305 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 841 -1332.5164790276 2.33D+01 2.01D+00 3.19D+05 291.2
- Grid integrated density: 192.729883939489
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36659 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 842 -1280.6243822889 5.19D+01 1.94D+00 2.98D+05 291.5
- Grid integrated density: 193.306028198371
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29888 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 843 -1343.9603332520 -6.33D+01 2.13D+00 2.80D+05 291.9
- Grid integrated density: 192.743879650098
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21574 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 844 -1373.4259839884 -2.95D+01 1.89D+00 2.92D+05 292.2
- Grid integrated density: 191.840393682920
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28271 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 845 -1356.6041692374 1.68D+01 1.84D+00 3.15D+05 292.6
- Grid integrated density: 191.635368292062
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32265 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 846 -1337.2967099425 1.93D+01 1.79D+00 2.93D+05 292.9
- Grid integrated density: 192.770477202055
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27837 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 847 -1321.5781634770 1.57D+01 2.06D+00 2.93D+05 293.3
- Grid integrated density: 193.192251877199
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30935 T*S= -9.56E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 848 -1345.9200662779 -2.43D+01 1.72D+00 2.81D+05 293.6
- Grid integrated density: 192.080841663240
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28882 T*S= -8.47E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 849 -1377.5458209033 -3.16D+01 1.53D+00 3.02D+05 294.0
- Grid integrated density: 191.521393201376
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30633 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 850 -1346.0362210466 3.15D+01 1.78D+00 3.11D+05 294.3
- Grid integrated density: 191.296480681869
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28805 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 851 -1321.1469183005 2.49D+01 1.95D+00 3.04D+05 294.7
- Grid integrated density: 192.981669207264
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30215 T*S= -3.53E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 852 -1326.9621627433 -5.82D+00 1.69D+00 2.97D+05 295.0
- Grid integrated density: 192.704228672343
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36359 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 853 -1371.3536306101 -4.44D+01 1.83D+00 2.98D+05 295.4
- Grid integrated density: 191.745014655579
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39265 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 854 -1359.2908193174 1.21D+01 1.50D+00 3.09D+05 295.7
- Grid integrated density: 191.703157364016
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33824 T*S= -8.91E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 855 -1318.8178633203 4.05D+01 1.66D+00 3.06D+05 296.0
- Grid integrated density: 192.690824110979
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27882 T*S= -1.69E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 856 -1297.1156352927 2.17D+01 2.07D+00 2.97D+05 296.4
- Grid integrated density: 192.989821448860
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39413 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 857 -1339.0171008410 -4.19D+01 1.79D+00 2.75D+05 296.7
- Grid integrated density: 192.649149228046
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43938 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 858 -1371.8029467680 -3.28D+01 1.84D+00 2.93D+05 297.1
- Grid integrated density: 191.705967275296
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41490 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 859 -1345.4947234057 2.63D+01 1.82D+00 3.07D+05 297.5
- Grid integrated density: 191.717934900310
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44307 T*S= -3.19E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 860 -1313.3264878729 3.22D+01 1.91D+00 2.83D+05 297.8
- Grid integrated density: 193.392373078087
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39106 T*S= -5.56E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 861 -1328.2299521998 -1.49D+01 1.84D+00 2.89D+05 298.1
- Grid integrated density: 192.553571929438
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38671 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 862 -1358.9618901283 -3.07D+01 1.50D+00 3.02D+05 298.5
- Grid integrated density: 191.967937392006
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39004 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 863 -1338.5978960859 2.04D+01 2.13D+00 3.11D+05 298.9
- Grid integrated density: 191.570283791442
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39158 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 864 -1313.7632086275 2.48D+01 1.57D+00 2.90D+05 299.2
- Grid integrated density: 192.476690181180
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37143 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 865 -1334.4416801352 -2.07D+01 2.14D+00 2.83D+05 299.5
- Grid integrated density: 193.386550003829
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44218 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 866 -1362.4822030018 -2.80D+01 1.28D+00 2.94D+05 299.9
- Grid integrated density: 192.205469396998
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35127 T*S= -5.55E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 867 -1357.7564484296 4.73D+00 1.50D+00 3.15D+05 300.3
- Grid integrated density: 191.135511532425
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33654 T*S= -9.70E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 868 -1299.7783896351 5.80D+01 1.95D+00 3.14D+05 300.6
- Grid integrated density: 191.265247466357
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34080 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 869 -1310.2643839038 -1.05D+01 1.62D+00 3.02D+05 301.0
- Grid integrated density: 193.084582667958
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27023 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 870 -1327.2414144032 -1.70D+01 2.07D+00 2.86D+05 301.3
- Grid integrated density: 193.676409749597
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28908 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 871 -1367.8629606745 -4.06D+01 1.44D+00 3.01D+05 301.7
- Grid integrated density: 192.391350157977
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27283 T*S= -1.44E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 872 -1365.6696021691 2.19D+00 1.69D+00 3.10D+05 302.0
- Grid integrated density: 191.263083694270
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38526 T*S= -6.44E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 873 -1355.5377624553 1.01D+01 1.69D+00 3.29D+05 302.3
- Grid integrated density: 191.748926244365
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39401 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 874 -1305.3724456371 5.02D+01 1.98D+00 3.07D+05 302.7
- Grid integrated density: 193.249200124567
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29852 T*S= -2.53E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 875 -1319.7677698659 -1.44D+01 1.69D+00 2.77D+05 303.0
- Grid integrated density: 193.033193643751
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.25664 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 876 -1391.7522904794 -7.20D+01 1.71D+00 2.88D+05 303.3
- Grid integrated density: 192.084650882688
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21405 T*S= -1.33E-18 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 877 -1380.1852726884 1.16D+01 1.85D+00 3.21D+05 303.7
- Grid integrated density: 191.059800786979
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31423 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 878 -1344.0969674773 3.61D+01 1.78D+00 3.26D+05 304.0
- Grid integrated density: 192.635252886645
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.06240 T*S= -4.93E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 879 -1290.9745795630 5.31D+01 1.89D+00 2.95D+05 304.3
- Grid integrated density: 193.633116063610
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.12094 T*S= -1.00E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 880 -1344.5218451242 -5.35D+01 1.96D+00 2.67D+05 304.7
- Grid integrated density: 192.630694017603
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29491 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 881 -1354.6480712277 -1.01D+01 1.56D+00 2.65D+05 305.0
- Grid integrated density: 191.733926658074
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44360 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 882 -1357.3050496844 -2.66D+00 2.04D+00 3.09D+05 305.4
- Grid integrated density: 192.005819944526
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42148 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 883 -1270.9862896597 8.63D+01 1.93D+00 3.12D+05 305.8
- Grid integrated density: 192.918522804903
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43587 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 884 -1257.9366958993 1.30D+01 1.86D+00 2.99D+05 306.1
- Grid integrated density: 193.364903198505
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39175 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 885 -1302.8549403872 -4.49D+01 1.73D+00 2.85D+05 306.4
- Grid integrated density: 192.369167535085
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44038 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 886 -1320.9402517845 -1.81D+01 1.18D+00 2.95D+05 306.8
- Grid integrated density: 191.349321049000
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40526 T*S= -3.44E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 887 -1293.4604263987 2.75D+01 1.80D+00 3.24D+05 307.1
- Grid integrated density: 191.958591468197
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47074 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 888 -1247.0101131713 4.65D+01 1.85D+00 3.01D+05 307.5
- Grid integrated density: 192.810393285482
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44196 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 889 -1244.9492426438 2.06D+00 1.82D+00 2.98D+05 307.8
- Grid integrated density: 193.088721054911
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.45500 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 890 -1266.5288831540 -2.16D+01 1.83D+00 2.98D+05 308.2
- Grid integrated density: 192.586908195875
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51106 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 891 -1294.9389690850 -2.84D+01 1.80D+00 3.05D+05 308.6
- Grid integrated density: 192.363366619703
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57382 T*S= -7.54E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 892 -1282.5986983527 1.23D+01 1.96D+00 3.15D+05 308.9
- Grid integrated density: 192.128199026334
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.58325 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 893 -1178.4038243045 1.04D+02 1.93D+00 3.20D+05 309.3
- Grid integrated density: 192.259888530701
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.60258 T*S= -2.64E-21 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 894 -1091.3102531524 8.71D+01 1.81D+00 3.06D+05 309.6
- Grid integrated density: 192.233104589190
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.57788 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 895 -1223.1363758492 -1.32D+02 1.86D+00 3.03D+05 310.0
- Grid integrated density: 192.187867011965
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55306 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 896 -1288.2708460417 -6.51D+01 1.94D+00 3.03D+05 310.3
- Grid integrated density: 192.949191163771
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44231 T*S= -2.10E-05 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 897 -1333.7080637120 -4.54D+01 1.86D+00 3.02D+05 310.6
- Grid integrated density: 192.277448225707
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42507 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 898 -1318.5053498743 1.52D+01 1.75D+00 3.21D+05 311.0
- Grid integrated density: 191.954160212484
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.48748 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 899 -1279.1745139147 3.93D+01 2.04D+00 3.18D+05 311.3
- Grid integrated density: 192.261970883738
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.49260 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 900 -1285.8456797946 -6.67D+00 1.93D+00 2.98D+05 311.7
- Grid integrated density: 193.337287085476
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34583 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 901 -1313.3018338046 -2.75D+01 1.88D+00 2.64D+05 312.0
- Grid integrated density: 192.953966211419
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42927 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 902 -1355.6034877337 -4.23D+01 1.75D+00 2.82D+05 312.4
- Grid integrated density: 191.954163461349
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.59264 T*S= -1.96E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 903 -1362.3739693507 -6.77D+00 2.12D+00 3.11D+05 312.7
- Grid integrated density: 191.742801562824
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33439 T*S= -2.34E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 904 -1332.4505779472 2.99D+01 1.65D+00 3.18D+05 313.1
- Grid integrated density: 192.009902054209
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33025 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 905 -1304.8776533159 2.76D+01 1.79D+00 3.11D+05 313.4
- Grid integrated density: 193.217981095857
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32360 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 906 -1294.9717946271 9.91D+00 2.16D+00 2.82D+05 313.8
- Grid integrated density: 192.852578525216
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27864 T*S= -2.43E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 907 -1364.0674521579 -6.91D+01 1.85D+00 2.94D+05 314.1
- Grid integrated density: 192.166855575376
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31576 T*S= -4.48E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 908 -1367.5629581030 -3.50D+00 1.95D+00 3.21D+05 314.5
- Grid integrated density: 191.591923725636
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23839 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 909 -1344.4640499271 2.31D+01 1.68D+00 3.31D+05 314.8
- Grid integrated density: 192.068800171019
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.22375 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 910 -1313.4302840222 3.10D+01 1.91D+00 3.16D+05 315.2
- Grid integrated density: 194.211165285008
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.10574 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 911 -1318.2557464027 -4.83D+00 1.84D+00 2.91D+05 315.5
- Grid integrated density: 193.314141539033
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34262 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 912 -1386.9872004685 -6.87D+01 1.44D+00 2.90D+05 315.9
- Grid integrated density: 192.447174686653
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33216 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 913 -1363.6462213988 2.33D+01 1.82D+00 3.13D+05 316.2
- Grid integrated density: 191.619717388021
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38333 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 914 -1300.8399285835 6.28D+01 1.67D+00 3.22D+05 316.5
- Grid integrated density: 191.917388418701
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41797 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 915 -1289.8763297815 1.10D+01 1.70D+00 3.07D+05 316.9
- Grid integrated density: 194.144545092102
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31237 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 916 -1295.2831041443 -5.41D+00 1.93D+00 2.99D+05 317.2
- Grid integrated density: 193.367686784189
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32569 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 917 -1372.1730509054 -7.69D+01 1.35D+00 2.88D+05 317.6
- Grid integrated density: 192.780294293080
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.27615 T*S= -1.81E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 918 -1372.8424849342 -6.69D-01 1.81D+00 3.11D+05 317.9
- Grid integrated density: 191.820179899508
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30660 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 919 -1340.0942824797 3.27D+01 1.68D+00 3.16D+05 318.3
- Grid integrated density: 192.410311275954
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39441 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 920 -1305.4095340148 3.47D+01 2.07D+00 3.07D+05 318.6
- Grid integrated density: 193.437482341057
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34601 T*S= -2.44E-04 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 921 -1308.7843595752 -3.37D+00 1.54D+00 2.92D+05 319.0
- Grid integrated density: 192.892138615685
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39875 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 922 -1375.0926494728 -6.63D+01 1.67D+00 2.97D+05 319.3
- Grid integrated density: 191.739047219287
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55476 T*S= -4.03E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 923 -1360.6905294099 1.44D+01 1.93D+00 3.00D+05 319.6
- Grid integrated density: 192.398610299071
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44557 T*S= -5.07E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 924 -1342.9808178435 1.77D+01 1.57D+00 3.08D+05 320.0
- Grid integrated density: 192.638804073437
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44162 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 925 -1342.3937465856 5.87D-01 2.09D+00 3.09D+05 320.3
- Grid integrated density: 193.130739379271
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39580 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 926 -1339.1646388792 3.23D+00 1.50D+00 3.06D+05 320.7
- Grid integrated density: 192.928806852215
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46381 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 927 -1341.6589491822 -2.49D+00 2.04D+00 3.05D+05 321.0
- Grid integrated density: 192.491766661468
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37584 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 928 -1330.5049257691 1.12D+01 1.86D+00 3.04D+05 321.4
- Grid integrated density: 192.666866475132
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31133 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 929 -1331.9822394387 -1.48D+00 1.92D+00 3.05D+05 321.7
- Grid integrated density: 192.956505524936
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30499 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 930 -1350.7136851687 -1.87D+01 1.82D+00 3.10D+05 322.1
- Grid integrated density: 192.719994698010
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29037 T*S= -4.08E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 931 -1347.3275293908 3.39D+00 1.97D+00 3.13D+05 322.4
- Grid integrated density: 192.073730195284
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.46018 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 932 -1343.6935654148 3.63D+00 2.01D+00 2.98D+05 322.8
- Grid integrated density: 192.935554967651
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35187 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 933 -1341.5581598357 2.14D+00 1.81D+00 3.03D+05 323.1
- Grid integrated density: 192.895936567451
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34977 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 934 -1361.7491083752 -2.02D+01 1.95D+00 3.07D+05 323.5
- Grid integrated density: 192.781007828392
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35721 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 935 -1358.0059423037 3.74D+00 1.49D+00 3.14D+05 323.8
- Grid integrated density: 192.577849754263
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36027 T*S= -6.79E-23 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 936 -1332.7314116792 2.53D+01 2.04D+00 3.12D+05 324.2
- Grid integrated density: 193.175761293010
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33071 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 937 -1321.5024736783 1.12D+01 1.60D+00 3.02D+05 324.5
- Grid integrated density: 192.955188654662
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32787 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 938 -1347.9462318623 -2.64D+01 2.06D+00 3.12D+05 324.9
- Grid integrated density: 192.993232962695
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28931 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 939 -1372.3360606771 -2.44D+01 1.69D+00 2.98D+05 325.2
- Grid integrated density: 192.343299775727
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31594 T*S= -1.76E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 940 -1381.1892851021 -8.85D+00 1.36D+00 3.14D+05 325.6
- Grid integrated density: 192.256685896309
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29312 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 941 -1334.8244630739 4.64D+01 1.99D+00 3.17D+05 325.9
- Grid integrated density: 192.533289630838
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29025 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 942 -1320.5317593688 1.43D+01 1.63D+00 3.08D+05 326.3
- Grid integrated density: 193.785144781806
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20074 T*S= -2.46E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 943 -1320.7914356836 -2.60D-01 1.61D+00 2.98D+05 326.6
- Grid integrated density: 192.730681160426
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.18477 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 944 -1388.0932162162 -6.73D+01 1.55D+00 2.99D+05 327.0
- Grid integrated density: 191.789134773673
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.20638 T*S= -1.48E-08 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 945 -1366.4590755041 2.16D+01 1.48D+00 3.22D+05 327.3
- Grid integrated density: 192.272744288753
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19714 T*S= -4.32E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 946 -1326.2790057963 4.02D+01 1.82D+00 3.10D+05 327.7
- Grid integrated density: 193.156440061420
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.23735 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 947 -1332.0177722884 -5.74D+00 1.75D+00 3.03D+05 328.0
- Grid integrated density: 193.197247750858
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.19516 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 948 -1336.5152971778 -4.50D+00 2.01D+00 2.96D+05 328.4
- Grid integrated density: 192.196295684690
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35469 T*S= -8.93E-06 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 949 -1355.6462729972 -1.91D+01 1.83D+00 2.89D+05 328.7
- Grid integrated density: 191.409234854200
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35133 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 950 -1338.5926083734 1.71D+01 2.01D+00 2.90D+05 329.1
- Grid integrated density: 192.221544379106
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.33566 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 951 -1329.7778008559 8.81D+00 1.65D+00 2.82D+05 329.4
- Grid integrated density: 192.883756488333
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34392 T*S= -7.00E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 952 -1336.2832135576 -6.51D+00 1.68D+00 2.99D+05 329.7
- Grid integrated density: 192.121195313708
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35834 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 953 -1351.3757325818 -1.51D+01 1.56D+00 3.03D+05 330.1
- Grid integrated density: 191.614376569766
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.41417 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 954 -1344.8979414678 6.48D+00 1.73D+00 3.06D+05 330.4
- Grid integrated density: 192.393230273142
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40123 T*S= -2.18E-11 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 955 -1289.1600124629 5.57D+01 1.66D+00 2.96D+05 330.8
- Grid integrated density: 193.492379565600
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.34659 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 956 -1299.0624042659 -9.90D+00 1.59D+00 2.96D+05 331.1
- Grid integrated density: 192.929070303066
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38699 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 957 -1342.7770346097 -4.37D+01 1.49D+00 3.00D+05 331.5
- Grid integrated density: 191.837328643746
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35138 T*S= -1.02E-12 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 958 -1342.9790810724 -2.02D-01 1.57D+00 3.07D+05 331.8
- Grid integrated density: 191.484406893226
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42702 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 959 -1349.5385271685 -6.56D+00 1.78D+00 3.08D+05 332.1
- Grid integrated density: 191.949627248418
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36855 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 960 -1342.9784220762 6.56D+00 1.65D+00 2.90D+05 332.4
- Grid integrated density: 193.026093905178
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47716 T*S= -9.89E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 961 -1365.2681921155 -2.23D+01 1.80D+00 3.01D+05 332.8
- Grid integrated density: 192.364349395217
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.43816 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 962 -1356.2239640609 9.04D+00 2.07D+00 3.18D+05 333.1
- Grid integrated density: 191.433132143134
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47925 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 963 -1259.5124941171 9.67D+01 1.81D+00 3.17D+05 333.4
- Grid integrated density: 191.751103822023
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44206 T*S= -9.16E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 964 -1196.5739397051 6.29D+01 2.19D+00 2.96D+05 333.8
- Grid integrated density: 192.468706389002
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.39422 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 965 -1304.7718044654 -1.08D+02 1.97D+00 2.82D+05 334.1
- Grid integrated density: 192.901450154510
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.36132 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 966 -1367.5681227157 -6.28D+01 1.33D+00 2.89D+05 334.5
- Grid integrated density: 191.845739552646
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.42891 T*S= -3.92E-20 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 967 -1384.4543856538 -1.69D+01 1.47D+00 3.15D+05 334.8
- Grid integrated density: 191.006360327494
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.55918 T*S= -7.21E-19 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 968 -1356.1028248150 2.84D+01 1.64D+00 3.21D+05 335.1
- Grid integrated density: 191.535415478933
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.65418 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 969 -1229.1166051434 1.27D+02 1.76D+00 3.08D+05 335.5
- Grid integrated density: 193.495422526933
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.44589 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 970 -1260.3823383432 -3.13D+01 1.98D+00 2.85D+05 335.8
- Grid integrated density: 193.059811006879
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.56970 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 971 -1341.5979348684 -8.12D+01 1.10D+00 2.74D+05 336.1
- Grid integrated density: 191.734156409142
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.78707 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 972 -1388.0755341171 -4.65D+01 1.47D+00 3.17D+05 336.5
- Grid integrated density: 190.874826958256
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.76182 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 973 -1342.0849159689 4.60D+01 1.71D+00 3.27D+05 336.8
- Grid integrated density: 191.738976642630
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.50777 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 974 -1299.1919809664 4.29D+01 2.17D+00 3.08D+05 337.2
- Grid integrated density: 193.919225618646
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.35264 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 975 -1263.0347302813 3.62D+01 2.01D+00 2.78D+05 337.5
- Grid integrated density: 192.948560905636
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.47691 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 976 -1343.0470972543 -8.00D+01 1.30D+00 2.92D+05 337.9
- Grid integrated density: 191.978328278798
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37162 T*S= -7.06E-07 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 977 -1306.9546045532 3.61D+01 2.06D+00 3.27D+05 338.2
- Grid integrated density: 192.272712617356
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.40424 T*S= -4.00E-13 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 978 -1225.8582909115 8.11D+01 1.92D+00 3.20D+05 338.6
- Grid integrated density: 191.822320626957
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.28952 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 979 -1253.2309887033 -2.74D+01 1.63D+00 2.93D+05 338.9
- Grid integrated density: 193.630884050465
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.32273 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 980 -1314.3428903346 -6.11D+01 2.15D+00 2.75D+05 339.2
- Grid integrated density: 193.002156667551
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37563 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 981 -1351.7857988733 -3.74D+01 1.88D+00 2.75D+05 339.6
- Grid integrated density: 192.127814384785
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.51781 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 982 -1257.1507978313 9.46D+01 1.96D+00 3.03D+05 339.9
- Grid integrated density: 192.356954107218
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.37581 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 983 -1253.1922819418 3.96D+00 1.58D+00 3.08D+05 340.2
- Grid integrated density: 192.884947243533
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.30904 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 984 -1272.2269082773 -1.90D+01 1.65D+00 3.08D+05 340.5
- Grid integrated density: 193.590326070547
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.38585 T*S= -3.94E-09 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 985 -1208.2370477342 6.40D+01 2.08D+00 2.80D+05 340.9
- Grid integrated density: 192.830377944597
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.29342 T*S= -1.12E-16 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 986 -1325.0770071116 -1.17D+02 1.54D+00 2.77D+05 341.2
- Grid integrated density: 192.557644570845
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.21014 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 987 -1357.3398533923 -3.23D+01 1.93D+00 2.94D+05 341.5
- Grid integrated density: 192.074186639396
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.31835 T*S= -5.79E-14 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 988 -1311.5692804485 4.58D+01 1.48D+00 3.03D+05 341.9
- Grid integrated density: 192.400091497219
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.15427 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 989 -1205.5341417686 1.06D+02 1.80D+00 3.06D+05 342.2
- Grid integrated density: 192.524442307051
- Requested integration accuracy: 0.10E-06
- sigma= .10D-02 eFermi= -0.11980 T*S= 0.00E+00 nel(1)= 190.00 nel(
- d=40,ls=0.0,diis 990 -1264.7077358280 -5.92D+01 1.94D+00 3.00D+05 342.5
- Calculation failed to converge
- ------------------------------
- Total DFT energy = -1264.707735827960
- One electron energy = -6846.221179163460
- Coulomb energy = 3299.187420313551
- Exchange-Corr. energy = -105.314678143110
- Nuclear repulsion energy = 2387.640701165059
- Numeric. integr. density = 192.524442307051
- Total iterative time = 340.9s
- DFT Final Molecular Orbital Analysis
- ------------------------------------
- Vector 56 Occ=2.000000D+00 E=-1.528503D+00
- MO Center= 7.6D-01, -5.1D-01, 1.3D+00, r^2= 3.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 58 0.867007 3 Au d -1 38 0.378688 2 Au d 1
- 16 0.368185 1 Au d 1 63 -0.323407 3 Au d -1
- 77 0.250073 4 Au py 74 -0.230479 4 Au py
- 78 -0.213407 4 Au pz 43 -0.200676 2 Au d 1
- 187 -0.176862 9 Au py 69 -0.174095 4 Au s
- Vector 57 Occ=2.000000D+00 E=-1.450923D+00
- MO Center= 2.8D-01, -4.5D-01, 9.8D-01, r^2= 5.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 60 0.565835 3 Au d 1 38 0.534358 2 Au d 1
- 25 0.480631 2 Au s 58 -0.456722 3 Au d -1
- 78 0.426602 4 Au pz 43 -0.373174 2 Au d 1
- 69 -0.373901 4 Au s 91 -0.332030 5 Au s
- 187 0.281123 9 Au py 97 -0.276325 5 Au pz
- Vector 58 Occ=2.000000D+00 E=-1.444787D+00
- MO Center= -8.0D-02, -6.9D-02, 3.1D+00, r^2= 2.7D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 14 0.916470 1 Au d -1 16 0.377191 1 Au d 1
- 38 -0.310278 2 Au d 1 56 -0.257736 3 Au pz
- 78 0.254481 4 Au pz 75 -0.237813 4 Au pz
- 19 -0.235558 1 Au d -1 201 0.211468 10 Au s
- 187 -0.197421 9 Au py 21 -0.185466 1 Au d 1
- Vector 59 Occ=2.000000D+00 E=-1.390235D+00
- MO Center= 9.3D-03, -1.7D-02, 2.7D+00, r^2= 4.4D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 16 0.835106 1 Au d 1 14 -0.431105 1 Au d -1
- 31 -0.425284 2 Au pz 21 -0.413891 1 Au d 1
- 135 -0.412231 7 Au s 157 -0.361820 8 Au s
- 187 -0.359307 9 Au py 7 -0.325484 1 Au px
- 161 -0.326177 8 Au px 34 0.300543 2 Au pz
- Vector 60 Occ=2.000000D+00 E=-1.347518D+00
- MO Center= -1.2D+00, -7.1D-01, 1.1D+00, r^2= 2.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 36 0.947463 2 Au d -1 38 0.385543 2 Au d 1
- 41 -0.333717 2 Au d -1 119 0.290204 6 Au pz
- 78 -0.284452 4 Au pz 163 -0.191950 8 Au pz
- 187 -0.184099 9 Au py 3 0.175522 1 Au s
- 91 0.159054 5 Au s 43 -0.153614 2 Au d 1
- Vector 61 Occ=2.000000D+00 E=-1.162572D+00
- MO Center= 1.2D-01, -4.3D-01, -6.0D-03, r^2= 8.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 25 0.850254 2 Au s 162 -0.818430 8 Au py
- 78 0.659877 4 Au pz 187 0.652103 9 Au py
- 77 -0.638286 4 Au py 56 -0.591585 3 Au pz
- 165 0.584549 8 Au py 186 -0.484708 9 Au px
- 91 -0.451490 5 Au s 164 0.427659 8 Au px
- Vector 62 Occ=2.000000D+00 E=-1.133651D+00
- MO Center= -3.8D-02, 2.6D-01, -3.6D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 0.858169 9 Au py 186 -0.664318 9 Au px
- 120 0.647439 6 Au px 135 0.609007 7 Au s
- 34 -0.491694 2 Au pz 32 -0.484190 2 Au px
- 161 0.462346 8 Au px 113 -0.432911 6 Au s
- 31 -0.382891 2 Au pz 78 0.381629 4 Au pz
- Vector 63 Occ=2.000000D+00 E=-1.125529D+00
- MO Center= 1.5D-01, 6.2D-01, -5.0D-01, r^2= 9.1D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.084676 6 Au px 187 0.800670 9 Au py
- 201 -0.606820 10 Au s 186 -0.587519 9 Au px
- 47 0.582891 3 Au s 3 -0.501850 1 Au s
- 69 0.496181 4 Au s 165 -0.448637 8 Au py
- 113 0.444168 6 Au s 56 0.436626 3 Au pz
- Vector 64 Occ=2.000000D+00 E=-1.063397D+00
- MO Center= -8.7D-01, -5.9D-01, -5.8D-01, r^2= 8.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 117 0.675235 6 Au px 135 -0.571981 7 Au s
- 91 0.549182 5 Au s 187 -0.535996 9 Au py
- 34 0.481718 2 Au pz 162 0.408091 8 Au py
- 29 -0.398071 2 Au px 52 0.370970 3 Au py
- 186 0.361247 9 Au px 32 0.335611 2 Au px
- Vector 65 Occ=2.000000D+00 E=-1.001942D+00
- MO Center= 1.5D-01, 2.3D-01, 7.5D-01, r^2= 7.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 74 0.503805 4 Au py 139 -0.504538 7 Au px
- 165 -0.491702 8 Au py 161 0.460999 8 Au px
- 164 -0.450258 8 Au px 140 0.431506 7 Au py
- 32 0.426993 2 Au px 31 0.417828 2 Au pz
- 43 -0.419363 2 Au d 1 135 0.403052 7 Au s
- Vector 66 Occ=2.000000D+00 E=-9.542392D-01
- MO Center= 1.6D-01, 1.1D-01, -7.4D-01, r^2= 7.5D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 118 0.456725 6 Au py 187 -0.425588 9 Au py
- 25 0.409476 2 Au s 179 -0.343932 9 Au s
- 183 -0.343166 9 Au px 77 0.320728 4 Au py
- 206 -0.319868 10 Au py 186 0.300874 9 Au px
- 162 0.285835 8 Au py 3 0.278402 1 Au s
- Vector 67 Occ=2.000000D+00 E=-9.473651D-01
- MO Center= -1.4D-01, 1.4D-01, -6.6D-03, r^2= 8.2D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 135 0.970960 7 Au s 165 -0.838724 8 Au py
- 117 -0.653377 6 Au px 77 0.628221 4 Au py
- 78 -0.621149 4 Au pz 47 -0.553450 3 Au s
- 157 -0.489191 8 Au s 139 -0.460894 7 Au px
- 56 0.453687 3 Au pz 74 -0.451997 4 Au py
- Vector 68 Occ=2.000000D+00 E=-8.762706D-01
- MO Center= -1.6D-01, 5.6D-01, -5.5D-01, r^2= 1.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 1.165300 9 Au py 186 -0.685664 9 Au px
- 201 -0.622046 10 Au s 162 0.578241 8 Au py
- 135 0.535920 7 Au s 54 0.506774 3 Au px
- 95 -0.427140 5 Au px 172 0.405405 8 Au d -2
- 113 0.377657 6 Au s 144 -0.336053 7 Au pz
- Vector 69 Occ=2.000000D+00 E=-8.500269D-01
- MO Center= 3.9D-01, 1.2D-01, -6.3D-01, r^2= 9.6D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.035291 6 Au px 187 0.714119 9 Au py
- 69 0.497900 4 Au s 165 -0.481031 8 Au py
- 184 -0.469646 9 Au py 3 -0.436774 1 Au s
- 73 0.435866 4 Au px 179 -0.399156 9 Au s
- 205 0.381346 10 Au px 118 0.364147 6 Au py
- Vector 70 Occ=2.000000D+00 E=-8.312640D-01
- MO Center= -5.2D-01, -1.8D-01, -4.8D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 1.401913 8 Au py 184 0.817640 9 Au py
- 120 -0.788381 6 Au px 164 0.687794 8 Au px
- 78 0.678706 4 Au pz 3 0.612586 1 Au s
- 69 -0.588268 4 Au s 95 -0.480790 5 Au px
- 179 -0.472808 9 Au s 34 -0.454548 2 Au pz
- Vector 71 Occ=2.000000D+00 E=-8.209646D-01
- MO Center= 8.0D-01, -1.9D-01, 5.8D-02, r^2= 8.9D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.238974 6 Au px 165 -1.064888 8 Au py
- 187 0.984928 9 Au py 135 -0.757284 7 Au s
- 184 -0.658023 9 Au py 164 -0.649087 8 Au px
- 186 -0.479587 9 Au px 119 0.433776 6 Au pz
- 78 0.409953 4 Au pz 201 0.408837 10 Au s
- Vector 72 Occ=2.000000D+00 E=-7.652332D-01
- MO Center= 6.3D-02, 2.5D-01, 2.3D-01, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 1.081597 9 Au py 78 1.030847 4 Au pz
- 77 -1.017757 4 Au py 47 1.007566 3 Au s
- 34 -0.876208 2 Au pz 73 -0.755871 4 Au px
- 165 0.749794 8 Au py 164 0.627599 8 Au px
- 32 -0.575448 2 Au px 139 0.472371 7 Au px
- Vector 73 Occ=2.000000D+00 E=-7.216075D-01
- MO Center= -1.5D-01, -1.1D-01, 8.0D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 -0.952647 4 Au pz 69 0.875902 4 Au s
- 77 0.807566 4 Au py 3 -0.650189 1 Au s
- 34 0.584234 2 Au pz 165 -0.583398 8 Au py
- 135 -0.561785 7 Au s 85 -0.538366 4 Au d -1
- 187 -0.522347 9 Au py 56 0.432452 3 Au pz
- Vector 74 Occ=2.000000D+00 E=-6.874575D-01
- MO Center= 2.0D-01, -8.6D-02, 5.7D-01, r^2= 9.8D+00
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 74 0.713545 4 Au py 165 0.706462 8 Au py
- 186 0.699665 9 Au px 187 -0.640081 9 Au py
- 183 -0.585128 9 Au px 120 -0.551383 6 Au px
- 117 -0.448079 6 Au px 53 0.436248 3 Au pz
- 140 0.393701 7 Au py 121 0.351347 6 Au py
- Vector 75 Occ=2.000000D+00 E=-6.470619D-01
- MO Center= 1.8D-02, 1.9D-01, 5.9D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 186 0.888359 9 Au px 113 0.738358 6 Au s
- 120 -0.681966 6 Au px 91 -0.646447 5 Au s
- 74 0.546868 4 Au py 121 0.513056 6 Au py
- 56 0.501607 3 Au pz 43 -0.444993 2 Au d 1
- 25 0.440851 2 Au s 187 -0.437143 9 Au py
- Vector 76 Occ=2.000000D+00 E=-6.413631D-01
- MO Center= -4.5D-01, -6.9D-01, 1.8D-02, r^2= 1.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 0.923700 4 Au pz 120 -0.832172 6 Au px
- 201 0.827660 10 Au s 96 0.633814 5 Au py
- 77 -0.566565 4 Au py 184 -0.509159 9 Au py
- 157 -0.483623 8 Au s 179 0.433575 9 Au s
- 186 0.416153 9 Au px 34 -0.384446 2 Au pz
- Vector 77 Occ=2.000000D+00 E=-6.120448D-01
- MO Center= 4.2D-01, -4.7D-01, 3.1D-01, r^2= 1.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 0.754579 9 Au py 47 0.714535 3 Au s
- 165 -0.713633 8 Au py 34 0.692828 2 Au pz
- 139 -0.628683 7 Au px 157 -0.629186 8 Au s
- 186 -0.623623 9 Au px 135 0.575526 7 Au s
- 25 -0.535078 2 Au s 56 -0.488097 3 Au pz
- Vector 78 Occ=2.000000D+00 E=-5.738964D-01
- MO Center= 2.8D-01, 4.0D-01, -4.5D-01, r^2= 1.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 184 1.001943 9 Au py 118 0.625344 6 Au py
- 205 -0.588128 10 Au px 157 -0.579000 8 Au s
- 140 0.519654 7 Au py 113 0.463433 6 Au s
- 3 -0.439684 1 Au s 74 -0.419729 4 Au py
- 161 -0.419646 8 Au px 135 0.410787 7 Au s
- Vector 79 Occ=2.000000D+00 E=-5.611413D-01
- MO Center= 9.5D-01, 4.9D-02, -3.9D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 139 0.595295 7 Au px 69 0.558292 4 Au s
- 164 0.496395 8 Au px 118 -0.436281 6 Au py
- 161 -0.429144 8 Au px 184 -0.430646 9 Au py
- 3 -0.421266 1 Au s 91 0.418352 5 Au s
- 163 -0.392746 8 Au pz 47 -0.360992 3 Au s
- Vector 80 Occ=2.000000D+00 E=-5.219243D-01
- MO Center= 6.6D-03, -1.9D-01, -4.2D-01, r^2= 1.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 0.894620 9 Au py 161 0.871389 8 Au px
- 164 -0.853233 8 Au px 54 0.714390 3 Au px
- 120 0.646905 6 Au px 186 -0.649148 9 Au px
- 140 0.553856 7 Au py 201 -0.550723 10 Au s
- 95 0.516669 5 Au px 184 0.499372 9 Au py
- Vector 81 Occ=2.000000D+00 E=-5.083802D-01
- MO Center= -5.3D-02, -1.9D-01, 5.1D-03, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 0.980989 4 Au pz 56 -0.817634 3 Au pz
- 184 -0.585835 9 Au py 113 -0.572968 6 Au s
- 54 0.521487 3 Au px 69 0.521246 4 Au s
- 91 0.515617 5 Au s 135 -0.511456 7 Au s
- 29 -0.493444 2 Au px 77 -0.465922 4 Au py
- Vector 82 Occ=2.000000D+00 E=-4.590592D-01
- MO Center= 5.7D-02, -4.8D-01, -3.4D-01, r^2= 1.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 3 0.853326 1 Au s 157 0.848219 8 Au s
- 47 -0.771034 3 Au s 113 -0.676522 6 Au s
- 118 -0.629242 6 Au py 162 -0.630094 8 Au py
- 78 0.616918 4 Au pz 117 0.507301 6 Au px
- 140 0.508333 7 Au py 163 0.469007 8 Au pz
- Vector 83 Occ=2.000000D+00 E=-4.400490D-01
- MO Center= 7.3D-01, 2.3D-01, 2.6D-01, r^2= 1.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 2.095290 4 Au pz 201 1.276220 10 Au s
- 77 -1.019158 4 Au py 11 -0.815698 1 Au py
- 206 -0.792355 10 Au py 135 -0.758818 7 Au s
- 56 -0.743191 3 Au pz 69 -0.745692 4 Au s
- 34 -0.669485 2 Au pz 120 0.595554 6 Au px
- Vector 84 Occ=2.000000D+00 E=-4.080349D-01
- MO Center= -1.4D-01, 3.5D-02, -1.6D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 -0.769595 4 Au pz 56 0.761961 3 Au pz
- 77 0.708889 4 Au py 54 -0.685366 3 Au px
- 187 -0.598384 9 Au py 32 0.585857 2 Au px
- 164 -0.561034 8 Au px 31 0.510048 2 Au pz
- 91 0.507640 5 Au s 25 -0.502037 2 Au s
- Vector 85 Occ=2.000000D+00 E=-3.720537D-01
- MO Center= 3.9D-01, 2.4D-02, 3.5D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 0.923915 8 Au py 185 -0.700615 9 Au pz
- 187 -0.663403 9 Au py 47 -0.610457 3 Au s
- 73 0.578450 4 Au px 34 -0.555906 2 Au pz
- 208 0.451167 10 Au px 8 0.431677 1 Au py
- 77 -0.406367 4 Au py 78 0.386160 4 Au pz
- Vector 86 Occ=2.000000D+00 E=-3.506986D-01
- MO Center= -3.6D-01, -2.5D-01, 7.2D-02, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 1.735502 9 Au py 78 1.415296 4 Au pz
- 186 -1.214543 9 Au px 56 -1.059370 3 Au pz
- 77 -0.961881 4 Au py 55 -0.725626 3 Au py
- 47 0.700537 3 Au s 32 -0.609744 2 Au px
- 117 -0.564308 6 Au px 143 0.565604 7 Au py
- Vector 87 Occ=2.000000D+00 E=-3.186086D-01
- MO Center= 5.3D-02, 3.0D-01, 2.0D-01, r^2= 1.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 179 0.895611 9 Au s 74 0.881503 4 Au py
- 78 0.831405 4 Au pz 185 0.793134 9 Au pz
- 34 -0.727636 2 Au pz 77 -0.592740 4 Au py
- 69 -0.586446 4 Au s 54 -0.459788 3 Au px
- 30 0.434387 2 Au py 162 -0.402222 8 Au py
- Vector 88 Occ=2.000000D+00 E=-3.086866D-01
- MO Center= -3.2D-01, -2.5D-01, -4.1D-02, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 1.312667 4 Au pz 34 -1.148014 2 Au pz
- 77 -1.084164 4 Au py 30 -0.847269 2 Au py
- 32 -0.781981 2 Au px 113 -0.678215 6 Au s
- 162 -0.666332 8 Au py 135 -0.649315 7 Au s
- 69 0.645851 4 Au s 165 0.608560 8 Au py
- Vector 89 Occ=2.000000D+00 E=-2.627856D-01
- MO Center= -9.1D-01, 9.3D-02, 3.7D-03, r^2= 1.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 -0.975433 8 Au py 34 0.946509 2 Au pz
- 56 -0.864063 3 Au pz 32 0.849190 2 Au px
- 164 -0.748202 8 Au px 29 -0.620015 2 Au px
- 117 0.554932 6 Au px 161 0.544311 8 Au px
- 113 -0.532681 6 Au s 30 -0.518581 2 Au py
- Vector 90 Occ=2.000000D+00 E=-2.584634D-01
- MO Center= 1.9D-01, 5.1D-02, 1.3D-01, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 0.874424 3 Au pz 78 -0.787931 4 Au pz
- 30 0.694563 2 Au py 11 0.557194 1 Au py
- 25 0.555871 2 Au s 140 -0.513099 7 Au py
- 113 0.504095 6 Au s 91 -0.480369 5 Au s
- 33 -0.454363 2 Au py 53 -0.454927 3 Au pz
- Vector 91 Occ=2.000000D+00 E=-2.290382D-01
- MO Center= 1.4D-01, 4.2D-02, -1.5D-01, r^2= 1.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 1.286033 4 Au pz 77 -0.985986 4 Au py
- 3 -0.962660 1 Au s 165 0.943448 8 Au py
- 164 0.849151 8 Au px 120 0.803320 6 Au px
- 113 0.785709 6 Au s 32 -0.771261 2 Au px
- 9 0.691208 1 Au pz 34 -0.633816 2 Au pz
- Vector 92 Occ=2.000000D+00 E=-1.922132D-01
- MO Center= 2.4D-02, -1.9D-02, -1.4D-01, r^2= 1.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 201 -0.796279 10 Au s 164 0.755321 8 Au px
- 73 0.654043 4 Au px 157 0.570911 8 Au s
- 163 0.559682 8 Au pz 165 0.555895 8 Au py
- 51 0.531120 3 Au px 113 0.499681 6 Au s
- 188 0.486635 9 Au pz 179 -0.481794 9 Au s
- Vector 93 Occ=2.000000D+00 E=-1.795710D-01
- MO Center= 2.2D-01, -7.0D-01, -3.1D-01, r^2= 1.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 1.274190 3 Au pz 121 -1.175967 6 Au py
- 34 -1.099966 2 Au pz 3 0.817361 1 Au s
- 25 -0.806022 2 Au s 165 0.803293 8 Au py
- 32 -0.771825 2 Au px 54 -0.709453 3 Au px
- 164 0.624996 8 Au px 118 0.584517 6 Au py
- Vector 94 Occ=2.000000D+00 E=-1.552067D-01
- MO Center= -2.0D-01, -2.8D-01, -5.3D-01, r^2= 1.1D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 34 1.371172 2 Au pz 32 1.223874 2 Au px
- 165 -1.170184 8 Au py 120 -1.122031 6 Au px
- 56 -0.979324 3 Au pz 54 0.723403 3 Au px
- 77 0.700904 4 Au py 74 -0.669322 4 Au py
- 33 0.661758 2 Au py 164 -0.631240 8 Au px
- Vector 95 Occ=2.000000D+00 E=-1.354290D-01
- MO Center= 2.3D-01, -3.7D-01, -6.3D-02, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.556735 6 Au px 56 1.021405 3 Au pz
- 55 0.974736 3 Au py 54 -0.944513 3 Au px
- 186 0.814334 9 Au px 77 0.727194 4 Au py
- 162 0.669620 8 Au py 187 -0.670041 9 Au py
- 99 -0.645652 5 Au py 144 0.625395 7 Au pz
- Vector 96 Occ=0.000000D+00 E=-1.057808D-01
- MO Center= -8.7D-02, -2.2D-02, -7.4D-01, r^2= 1.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.670198 6 Au px 187 1.613607 9 Au py
- 78 1.316720 4 Au pz 25 -1.086435 2 Au s
- 164 -0.958769 8 Au px 34 -0.883007 2 Au pz
- 186 -0.878442 9 Au px 165 -0.795120 8 Au py
- 99 -0.591522 5 Au py 206 -0.574188 10 Au py
- Vector 97 Occ=0.000000D+00 E=-8.001784D-02
- MO Center= -6.4D-02, -2.4D-01, -6.5D-01, r^2= 1.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 0.870177 6 Au px 54 -0.614528 3 Au px
- 187 0.557379 9 Au py 69 -0.527692 4 Au s
- 91 0.528446 5 Au s 122 -0.492532 6 Au pz
- 55 0.433701 3 Au py 97 0.434953 5 Au pz
- 47 0.430457 3 Au s 207 0.407802 10 Au pz
- Vector 98 Occ=0.000000D+00 E=-6.459266D-02
- MO Center= -1.0D-01, 2.2D-02, -2.3D-01, r^2= 1.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 1.208266 4 Au pz 34 -0.916818 2 Au pz
- 187 0.758455 9 Au py 32 -0.752974 2 Au px
- 185 0.627147 9 Au pz 120 0.598730 6 Au px
- 3 0.581955 1 Au s 179 0.580907 9 Au s
- 47 -0.544253 3 Au s 11 -0.526329 1 Au py
- Vector 99 Occ=0.000000D+00 E=-5.637346D-02
- MO Center= -2.2D-01, -6.9D-03, 6.3D-02, r^2= 1.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.809674 6 Au px 187 1.417046 9 Au py
- 32 -1.073769 2 Au px 186 -1.011105 9 Au px
- 56 -0.978689 3 Au pz 78 0.968345 4 Au pz
- 29 0.854333 2 Au px 91 0.821878 5 Au s
- 157 0.692506 8 Au s 77 -0.670060 4 Au py
- Vector 100 Occ=0.000000D+00 E=-8.114717D-03
- MO Center= -1.0D-01, 2.6D-01, -4.3D-01, r^2= 1.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 1.728039 8 Au py 120 -1.123869 6 Au px
- 164 1.037930 8 Au px 77 -0.881112 4 Au py
- 33 -0.868392 2 Au py 99 0.855091 5 Au py
- 3 -0.791752 1 Au s 34 -0.705975 2 Au pz
- 121 -0.661396 6 Au py 9 0.649503 1 Au pz
- Vector 101 Occ=0.000000D+00 E=-3.776531D-03
- MO Center= -7.3D-02, -1.1D-02, -1.3D-01, r^2= 1.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 1.139826 9 Au py 7 0.694729 1 Au px
- 25 0.540418 2 Au s 163 -0.528198 8 Au pz
- 73 -0.461266 4 Au px 179 -0.461499 9 Au s
- 201 -0.460106 10 Au s 55 -0.426944 3 Au py
- 34 0.424455 2 Au pz 33 0.415570 2 Au py
- Vector 102 Occ=0.000000D+00 E= 1.221631D-02
- MO Center= -9.5D-02, -3.0D-01, -4.1D-01, r^2= 1.7D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 -2.003208 8 Au py 120 1.973290 6 Au px
- 164 -1.355906 8 Au px 187 1.206186 9 Au py
- 186 -1.167363 9 Au px 78 -0.754283 4 Au pz
- 143 0.634784 7 Au py 121 -0.629353 6 Au py
- 142 0.539225 7 Au px 47 0.513489 3 Au s
- Vector 103 Occ=0.000000D+00 E= 3.529136D-02
- MO Center= 1.1D-01, -3.5D-01, -5.2D-01, r^2= 1.7D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 3.330739 6 Au px 56 1.614879 3 Au pz
- 165 -1.491210 8 Au py 32 -1.435283 2 Au px
- 164 -1.269649 8 Au px 34 -1.221105 2 Au pz
- 54 -1.123165 3 Au px 99 -1.101877 5 Au py
- 78 -1.089767 4 Au pz 77 1.021042 4 Au py
- Vector 104 Occ=0.000000D+00 E= 4.513472D-02
- MO Center= -2.1D-01, -4.8D-01, -7.4D-01, r^2= 1.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 34 1.385734 2 Au pz 165 -1.023047 8 Au py
- 56 -0.924955 3 Au pz 32 0.848517 2 Au px
- 77 0.830940 4 Au py 25 0.731768 2 Au s
- 33 0.651169 2 Au py 164 -0.653109 8 Au px
- 76 -0.600752 4 Au px 135 -0.582874 7 Au s
- Vector 105 Occ=0.000000D+00 E= 4.772518D-02
- MO Center= 4.1D-01, -4.3D-01, -1.6D-01, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 47 1.234577 3 Au s 120 1.143750 6 Au px
- 7 -0.752321 1 Au px 164 -0.573066 8 Au px
- 184 0.556884 9 Au py 135 -0.531010 7 Au s
- 3 -0.524999 1 Au s 99 -0.518829 5 Au py
- 186 -0.486172 9 Au px 54 -0.480484 3 Au px
- Vector 106 Occ=0.000000D+00 E= 6.511571D-02
- MO Center= -1.3D+00, -9.3D-01, -6.6D-01, r^2= 1.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 2.243297 8 Au py 34 -1.875059 2 Au pz
- 78 1.714750 4 Au pz 164 1.402213 8 Au px
- 32 -1.364490 2 Au px 186 1.136657 9 Au px
- 77 -0.792968 4 Au py 120 -0.724225 6 Au px
- 11 -0.711256 1 Au py 187 -0.678443 9 Au py
- Vector 107 Occ=0.000000D+00 E= 8.236611D-02
- MO Center= 1.2D-01, -1.7D-01, -1.3D-01, r^2= 1.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.067479 6 Au px 32 -0.951487 2 Au px
- 77 -0.907449 4 Au py 25 -0.785614 2 Au s
- 34 -0.784681 2 Au pz 56 0.774334 3 Au pz
- 122 0.604831 6 Au pz 165 0.593161 8 Au py
- 210 0.586471 10 Au pz 55 0.560030 3 Au py
- Vector 108 Occ=0.000000D+00 E= 9.152469D-02
- MO Center= 3.4D-01, -4.1D-02, -2.9D-01, r^2= 1.7D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 4.979379 6 Au px 187 4.246167 9 Au py
- 186 -2.370616 9 Au px 78 2.253269 4 Au pz
- 34 -1.812344 2 Au pz 77 -1.752377 4 Au py
- 165 -1.473164 8 Au py 164 -1.447197 8 Au px
- 32 -1.338631 2 Au px 99 -1.239258 5 Au py
- Vector 109 Occ=0.000000D+00 E= 1.072547D-01
- MO Center= -8.0D-02, 2.1D-01, -7.2D-01, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 1.765440 4 Au pz 120 -1.614323 6 Au px
- 165 1.477655 8 Au py 56 -1.059807 3 Au pz
- 77 -1.012502 4 Au py 34 -0.964736 2 Au pz
- 143 -0.896723 7 Au py 91 -0.777749 5 Au s
- 186 0.738360 9 Au px 54 0.721774 3 Au px
- Vector 110 Occ=0.000000D+00 E= 1.180391D-01
- MO Center= 2.3D-01, -7.9D-01, -4.6D-01, r^2= 1.8D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 3.293332 6 Au px 165 -3.092916 8 Au py
- 187 2.776631 9 Au py 164 -2.471239 8 Au px
- 186 -1.728718 9 Au px 99 -1.381289 5 Au py
- 143 1.245419 7 Au py 208 -1.121000 10 Au px
- 55 -0.702587 3 Au py 121 0.685342 6 Au py
- Vector 111 Occ=0.000000D+00 E= 1.315825D-01
- MO Center= 7.0D-01, 4.1D-02, -2.6D-01, r^2= 2.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 2.039007 8 Au py 144 1.499312 7 Au pz
- 54 -1.369368 3 Au px 55 1.347814 3 Au py
- 187 -1.353605 9 Au py 186 1.311006 9 Au px
- 188 -1.201877 9 Au pz 56 1.104680 3 Au pz
- 208 1.008679 10 Au px 164 0.997595 8 Au px
- Vector 112 Occ=0.000000D+00 E= 1.342569D-01
- MO Center= -1.8D-01, -9.3D-02, -5.4D-01, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 4.205371 8 Au py 187 -3.940944 9 Au py
- 164 2.557280 8 Au px 120 -2.038632 6 Au px
- 186 1.852337 9 Au px 34 -1.794964 2 Au pz
- 32 -1.398450 2 Au px 208 1.342591 10 Au px
- 99 1.101017 5 Au py 56 0.947990 3 Au pz
- Vector 113 Occ=0.000000D+00 E= 1.404314D-01
- MO Center= -1.6D-01, -4.9D-01, -6.8D-01, r^2= 1.8D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 1.568191 9 Au py 165 -1.263669 8 Au py
- 120 0.874164 6 Au px 186 -0.584895 9 Au px
- 78 0.554578 4 Au pz 162 0.532609 8 Au py
- 47 0.505845 3 Au s 208 -0.503878 10 Au px
- 122 -0.440084 6 Au pz 51 -0.431312 3 Au px
- Vector 114 Occ=0.000000D+00 E= 1.451233D-01
- MO Center= -1.2D+00, -2.2D-01, -1.6D+00, r^2= 2.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 54 1.387360 3 Au px 78 1.309120 4 Au pz
- 186 -1.307877 9 Au px 187 1.266173 9 Au py
- 56 -1.237427 3 Au pz 144 -0.848560 7 Au pz
- 11 -0.592129 1 Au py 201 -0.531020 10 Au s
- 100 0.487020 5 Au pz 77 -0.463893 4 Au py
- Vector 115 Occ=0.000000D+00 E= 1.572361D-01
- MO Center= 4.8D-01, 7.1D-01, -4.5D-01, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 1.376741 3 Au pz 77 1.371602 4 Au py
- 186 1.086339 9 Au px 210 -1.013205 10 Au pz
- 34 -0.976276 2 Au pz 187 -0.949151 9 Au py
- 99 0.853511 5 Au py 55 0.784270 3 Au py
- 164 0.780075 8 Au px 143 -0.732658 7 Au py
- Vector 116 Occ=0.000000D+00 E= 1.609675D-01
- MO Center= 4.9D-01, 2.9D-01, -1.3D+00, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 188 1.206212 9 Au pz 77 1.114997 4 Au py
- 122 -0.995775 6 Au pz 210 -0.970786 10 Au pz
- 186 -0.950785 9 Au px 56 -0.826796 3 Au pz
- 120 -0.676656 6 Au px 99 0.660018 5 Au py
- 121 -0.624976 6 Au py 201 -0.605306 10 Au s
- Vector 117 Occ=0.000000D+00 E= 1.677241D-01
- MO Center= 5.0D-01, 5.5D-03, -1.1D+00, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 1.515387 9 Au py 120 1.484977 6 Au px
- 186 -1.487503 9 Au px 165 -1.428258 8 Au py
- 56 1.015500 3 Au pz 142 1.018674 7 Au px
- 210 0.598980 10 Au pz 77 -0.517999 4 Au py
- 183 0.486210 9 Au px 121 -0.445397 6 Au py
- Vector 118 Occ=0.000000D+00 E= 1.686562D-01
- MO Center= -1.9D-01, -6.1D-01, -1.1D+00, r^2= 2.8D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 2.374232 4 Au pz 34 -1.988345 2 Au pz
- 77 -1.512989 4 Au py 100 -1.367762 5 Au pz
- 32 -1.352373 2 Au px 165 1.251447 8 Au py
- 186 -1.089339 9 Au px 11 -0.998681 1 Au py
- 33 -1.002848 2 Au py 120 0.971252 6 Au px
- Vector 119 Occ=0.000000D+00 E= 1.780396D-01
- MO Center= -6.0D-01, -5.7D-01, -1.2D+00, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 1.640921 8 Au py 77 -1.017754 4 Au py
- 78 0.951615 4 Au pz 210 0.882424 10 Au pz
- 32 -0.825175 2 Au px 164 0.817285 8 Au px
- 120 0.747735 6 Au px 100 -0.614059 5 Au pz
- 34 -0.599336 2 Au pz 157 0.595198 8 Au s
- Vector 120 Occ=0.000000D+00 E= 1.931042D-01
- MO Center= -1.3D+00, -7.6D-01, -9.3D-01, r^2= 2.7D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 2.501460 3 Au pz 78 -2.512584 4 Au pz
- 54 -1.915924 3 Au px 187 -1.893188 9 Au py
- 120 1.446743 6 Au px 99 -1.346061 5 Au py
- 77 1.035843 4 Au py 11 0.949994 1 Au py
- 144 0.940879 7 Au pz 55 0.808234 3 Au py
- Vector 121 Occ=0.000000D+00 E= 1.986867D-01
- MO Center= -6.8D-02, 1.5D-01, -6.9D-01, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 -1.684497 3 Au pz 54 1.576263 3 Au px
- 187 1.493751 9 Au py 78 1.343024 4 Au pz
- 144 -1.017865 7 Au pz 186 -0.968819 9 Au px
- 69 0.805807 4 Au s 122 0.761916 6 Au pz
- 120 -0.756922 6 Au px 142 -0.729796 7 Au px
- Vector 122 Occ=0.000000D+00 E= 2.046548D-01
- MO Center= 1.3D-01, -1.1D-01, -8.0D-02, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 3.766925 4 Au pz 56 -2.994319 3 Au pz
- 54 2.411901 3 Au px 77 -2.263311 4 Au py
- 165 2.164621 8 Au py 187 1.554565 9 Au py
- 186 -1.234829 9 Au px 11 -1.199682 1 Au py
- 120 -1.131631 6 Au px 210 1.135883 10 Au pz
- Vector 123 Occ=0.000000D+00 E= 2.122931D-01
- MO Center= 1.4D+00, 4.9D-03, -3.7D-01, r^2= 2.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 142 0.883183 7 Au px 77 0.845462 4 Au py
- 69 0.720754 4 Au s 78 -0.639974 4 Au pz
- 157 -0.604120 8 Au s 47 0.589211 3 Au s
- 210 -0.557129 10 Au pz 179 0.547007 9 Au s
- 165 -0.531531 8 Au py 56 0.475382 3 Au pz
- Vector 124 Occ=0.000000D+00 E= 2.167187D-01
- MO Center= -3.4D-01, 5.3D-01, -1.7D-01, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 34 2.252571 2 Au pz 120 -1.992535 6 Au px
- 32 1.387305 2 Au px 33 1.350489 2 Au py
- 56 -1.316642 3 Au pz 100 1.264854 5 Au pz
- 165 -1.207472 8 Au py 54 1.141779 3 Au px
- 164 -1.087335 8 Au px 144 -0.947838 7 Au pz
- Vector 125 Occ=0.000000D+00 E= 2.296821D-01
- MO Center= -1.1D-01, 1.1D+00, -4.2D-01, r^2= 2.8D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 208 1.495892 10 Au px 188 1.243647 9 Au pz
- 77 1.002102 4 Au py 187 -0.795654 9 Au py
- 76 -0.736045 4 Au px 166 -0.710907 8 Au pz
- 33 0.702549 2 Au py 210 -0.683727 10 Au pz
- 157 0.590887 8 Au s 99 -0.531335 5 Au py
- Vector 126 Occ=0.000000D+00 E= 2.385696D-01
- MO Center= 8.9D-01, -1.4D-01, -1.8D-01, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 1.436249 9 Au py 77 -0.888960 4 Au py
- 78 0.784115 4 Au pz 122 -0.775536 6 Au pz
- 188 -0.760539 9 Au pz 76 -0.718619 4 Au px
- 121 -0.718775 6 Au py 135 0.650678 7 Au s
- 164 0.629519 8 Au px 210 0.575831 10 Au pz
- Vector 127 Occ=0.000000D+00 E= 2.439761D-01
- MO Center= -5.3D-01, 2.6D-01, -1.0D-01, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 3.012918 9 Au py 34 -2.263931 2 Au pz
- 120 1.963460 6 Au px 78 1.938598 4 Au pz
- 77 -1.740745 4 Au py 32 -1.708035 2 Au px
- 143 1.251043 7 Au py 186 -1.116366 9 Au px
- 164 1.074217 8 Au px 55 -1.022087 3 Au py
- Vector 128 Occ=0.000000D+00 E= 2.527404D-01
- MO Center= 2.4D-01, -1.7D-01, -1.3D+00, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 2.364792 6 Au px 144 1.636046 7 Au pz
- 54 -1.405199 3 Au px 55 1.357677 3 Au py
- 56 1.326014 3 Au pz 166 -1.113804 8 Au pz
- 188 -0.860487 9 Au pz 142 0.727353 7 Au px
- 91 0.656577 5 Au s 210 0.625606 10 Au pz
- Vector 129 Occ=0.000000D+00 E= 2.582988D-01
- MO Center= 2.5D-02, 1.1D+00, -8.6D-02, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 4.420982 4 Au pz 77 -3.472040 4 Au py
- 187 3.456923 9 Au py 56 -2.169728 3 Au pz
- 54 1.683375 3 Au px 186 -1.568904 9 Au px
- 144 -1.522568 7 Au pz 11 -1.366235 1 Au py
- 34 -1.340279 2 Au pz 165 1.333466 8 Au py
- Vector 130 Occ=0.000000D+00 E= 2.663541D-01
- MO Center= 1.0D-01, 3.4D-02, 7.8D-02, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 1.179177 4 Au pz 77 -0.961070 4 Au py
- 166 -0.884787 8 Au pz 187 0.823942 9 Au py
- 91 0.791797 5 Au s 56 -0.654036 3 Au pz
- 165 0.616903 8 Au py 55 -0.608858 3 Au py
- 210 0.610266 10 Au pz 99 -0.583146 5 Au py
- Vector 131 Occ=0.000000D+00 E= 2.716849D-01
- MO Center= -1.2D+00, -5.0D-01, -5.0D-01, r^2= 2.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 -1.831786 4 Au pz 56 1.749203 3 Au pz
- 165 -1.256769 8 Au py 100 -1.242814 5 Au pz
- 11 1.079476 1 Au py 122 1.073339 6 Au pz
- 120 1.001668 6 Au px 55 0.825419 3 Au py
- 166 0.747836 8 Au pz 186 -0.694179 9 Au px
- Vector 132 Occ=0.000000D+00 E= 2.831139D-01
- MO Center= 1.6D-04, 1.1D+00, -1.8D-01, r^2= 2.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 1.597393 3 Au pz 187 -1.603263 9 Au py
- 122 -1.462688 6 Au pz 165 1.235956 8 Au py
- 54 -1.211264 3 Au px 208 1.100351 10 Au px
- 186 1.071964 9 Au px 34 -0.866714 2 Au pz
- 77 -0.849355 4 Au py 144 0.787175 7 Au pz
- Vector 133 Occ=0.000000D+00 E= 2.921413D-01
- MO Center= -8.0D-01, 3.2D-01, -6.1D-01, r^2= 2.7D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 2.884330 8 Au py 32 -2.194985 2 Au px
- 187 -1.947315 9 Au py 208 1.451950 10 Au px
- 100 -1.433520 5 Au pz 34 -1.405601 2 Au pz
- 56 1.266740 3 Au pz 33 -1.121152 2 Au py
- 77 -0.975898 4 Au py 54 -0.936808 3 Au px
- Vector 134 Occ=0.000000D+00 E= 2.934934D-01
- MO Center= 7.7D-02, 2.5D-01, -3.3D-02, r^2= 2.7D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 2.022063 9 Au py 120 1.953141 6 Au px
- 78 1.479758 4 Au pz 34 -1.320570 2 Au pz
- 33 -1.157097 2 Au py 166 1.102541 8 Au pz
- 208 -0.962555 10 Au px 165 -0.874647 8 Au py
- 100 -0.810692 5 Au pz 144 0.772905 7 Au pz
- Vector 135 Occ=0.000000D+00 E= 2.965446D-01
- MO Center= -4.5D-01, 3.3D-01, 8.0D-01, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 1.773319 3 Au pz 120 1.736192 6 Au px
- 122 1.737351 6 Au pz 165 -1.685176 8 Au py
- 34 -1.555446 2 Au pz 55 1.394771 3 Au py
- 77 1.210299 4 Au py 32 -1.018909 2 Au px
- 76 -0.994666 4 Au px 166 -0.861359 8 Au pz
- Vector 136 Occ=0.000000D+00 E= 3.010356D-01
- MO Center= 3.2D-01, 6.6D-01, 1.2D-01, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 3.481012 8 Au py 32 -2.388885 2 Au px
- 34 -2.320721 2 Au pz 187 -2.010807 9 Au py
- 188 -1.847866 9 Au pz 76 1.758832 4 Au px
- 164 1.620433 8 Au px 78 1.457328 4 Au pz
- 77 -1.261479 4 Au py 120 -1.250736 6 Au px
- Vector 137 Occ=0.000000D+00 E= 3.167982D-01
- MO Center= 4.5D-01, 2.9D-01, 1.7D-01, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.444986 6 Au px 143 1.361351 7 Au py
- 208 1.314066 10 Au px 166 -1.211496 8 Au pz
- 188 1.200289 9 Au pz 76 -1.148069 4 Au px
- 47 -0.876120 3 Au s 186 -0.753879 9 Au px
- 187 -0.750442 9 Au py 11 0.720227 1 Au py
- Vector 138 Occ=0.000000D+00 E= 3.247825D-01
- MO Center= 5.7D-01, 2.0D-01, 2.7D-01, r^2= 2.7D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 -4.642434 4 Au pz 77 4.294462 4 Au py
- 187 -4.173911 9 Au py 34 3.101801 2 Au pz
- 186 2.456193 9 Au px 210 -2.346294 10 Au pz
- 54 -2.183026 3 Au px 143 -1.712851 7 Au py
- 56 1.618276 3 Au pz 120 -1.610715 6 Au px
- Vector 139 Occ=0.000000D+00 E= 3.292111D-01
- MO Center= -6.7D-02, 3.7D-02, 3.9D-01, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 4.975916 3 Au pz 34 -4.111779 2 Au pz
- 120 3.579439 6 Au px 54 -2.203961 3 Au px
- 10 -2.183656 1 Au px 33 -1.482092 2 Au py
- 55 1.248401 3 Au py 144 1.139908 7 Au pz
- 32 -1.104087 2 Au px 100 -0.886808 5 Au pz
- Vector 140 Occ=0.000000D+00 E= 3.299048D-01
- MO Center= 4.6D-01, -3.5D-02, 5.2D-01, r^2= 2.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 1.289061 8 Au py 32 1.260776 2 Au px
- 10 -0.986880 1 Au px 187 -0.937777 9 Au py
- 208 0.898174 10 Au px 164 -0.782761 8 Au px
- 34 -0.694077 2 Au pz 188 -0.645208 9 Au pz
- 54 0.591985 3 Au px 33 -0.585318 2 Au py
- Vector 141 Occ=0.000000D+00 E= 3.469367D-01
- MO Center= -3.5D-01, 2.1D-01, 2.6D-01, r^2= 2.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 3.134351 3 Au pz 34 -1.823418 2 Au pz
- 166 1.365190 8 Au pz 10 -1.328072 1 Au px
- 54 -1.303247 3 Au px 3 -1.092850 1 Au s
- 165 1.035986 8 Au py 187 -1.004669 9 Au py
- 120 0.887063 6 Au px 210 -0.654520 10 Au pz
- Vector 142 Occ=0.000000D+00 E= 3.537324D-01
- MO Center= -6.6D-01, 3.0D-02, 1.5D+00, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 34 4.789655 2 Au pz 56 -4.238081 3 Au pz
- 120 -3.806689 6 Au px 10 2.476200 1 Au px
- 32 2.156049 2 Au px 33 1.876228 2 Au py
- 54 1.564273 3 Au px 77 -1.094096 4 Au py
- 165 1.054661 8 Au py 91 0.976979 5 Au s
- Vector 143 Occ=0.000000D+00 E= 3.588706D-01
- MO Center= 2.5D-01, 2.8D-01, 2.0D-01, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 -2.717894 8 Au py 34 2.544985 2 Au pz
- 164 -2.319607 8 Au px 78 -2.189235 4 Au pz
- 32 1.948902 2 Au px 77 1.914282 4 Au py
- 166 1.838874 8 Au pz 186 -1.654483 9 Au px
- 188 -1.490088 9 Au pz 55 1.346969 3 Au py
- Vector 144 Occ=0.000000D+00 E= 3.717537D-01
- MO Center= 2.1D-01, 5.6D-02, 6.5D-01, r^2= 2.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 34 5.489423 2 Au pz 56 -5.345342 3 Au pz
- 32 3.678671 2 Au px 54 3.271037 3 Au px
- 120 -2.659826 6 Au px 165 -2.645969 8 Au py
- 186 -2.552519 9 Au px 187 2.451094 9 Au py
- 164 -2.415273 8 Au px 10 2.161636 1 Au px
- Vector 145 Occ=0.000000D+00 E= 3.783093D-01
- MO Center= -2.1D-01, 1.0D-01, 1.6D+00, r^2= 2.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.921952 6 Au px 165 -1.540317 8 Au py
- 11 1.376634 1 Au py 56 1.305462 3 Au pz
- 33 -1.096312 2 Au py 187 1.080001 9 Au py
- 54 -1.051021 3 Au px 144 0.943419 7 Au pz
- 208 -0.881615 10 Au px 78 -0.851735 4 Au pz
- Vector 146 Occ=0.000000D+00 E= 3.825740D-01
- MO Center= 6.3D-01, 4.0D-01, 9.9D-01, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 187 -2.259612 9 Au py 120 2.157818 6 Au px
- 76 -2.009810 4 Au px 54 -1.849783 3 Au px
- 56 1.842467 3 Au pz 32 -1.637702 2 Au px
- 208 1.499190 10 Au px 34 -1.376871 2 Au pz
- 55 1.338787 3 Au py 77 1.234596 4 Au py
- Vector 147 Occ=0.000000D+00 E= 3.919197D-01
- MO Center= 3.8D-01, -7.7D-02, 5.5D-01, r^2= 2.4D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 164 1.389196 8 Au px 187 -1.376830 9 Au py
- 56 -1.139622 3 Au pz 32 -1.020957 2 Au px
- 121 -0.901690 6 Au py 135 -0.905184 7 Au s
- 188 0.797085 9 Au pz 3 0.787746 1 Au s
- 179 -0.782525 9 Au s 122 0.717777 6 Au pz
- Vector 148 Occ=0.000000D+00 E= 3.984834D-01
- MO Center= 4.3D-01, -7.7D-02, 1.3D+00, r^2= 2.5D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 2.224996 8 Au py 78 1.680247 4 Au pz
- 120 -1.676583 6 Au px 164 1.646407 8 Au px
- 55 -1.456383 3 Au py 187 -1.379917 9 Au py
- 32 -1.302629 2 Au px 54 1.291002 3 Au px
- 166 1.127431 8 Au pz 100 -1.061769 5 Au pz
- Vector 149 Occ=0.000000D+00 E= 4.088710D-01
- MO Center= 5.9D-01, -1.5D-01, 1.7D+00, r^2= 2.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 56 2.384902 3 Au pz 187 -1.490936 9 Au py
- 164 1.112065 8 Au px 10 -1.084734 1 Au px
- 78 -1.051446 4 Au pz 77 1.009973 4 Au py
- 188 1.009803 9 Au pz 47 -0.887167 3 Au s
- 166 -0.788845 8 Au pz 186 0.674975 9 Au px
- Vector 150 Occ=0.000000D+00 E= 4.150824D-01
- MO Center= 3.9D-01, -4.1D-01, 6.9D-01, r^2= 2.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 6.064336 6 Au px 56 3.956409 3 Au pz
- 54 -3.250047 3 Au px 165 -3.114882 8 Au py
- 34 -1.843454 2 Au pz 78 -1.651534 4 Au pz
- 187 1.502652 9 Au py 77 1.397961 4 Au py
- 55 1.289571 3 Au py 121 -1.253165 6 Au py
- Vector 151 Occ=0.000000D+00 E= 4.346492D-01
- MO Center= 1.1D-01, -3.7D-01, 8.9D-01, r^2= 2.3D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 1.973356 4 Au pz 186 -1.519543 9 Au px
- 54 1.363394 3 Au px 56 -1.332842 3 Au pz
- 32 -1.289289 2 Au px 55 -1.292386 3 Au py
- 76 1.093682 4 Au px 143 1.064887 7 Au py
- 25 0.841963 2 Au s 166 0.836661 8 Au pz
- Vector 152 Occ=0.000000D+00 E= 4.433031D-01
- MO Center= -1.0D+00, -7.2D-01, 9.7D-01, r^2= 2.2D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 2.895580 8 Au py 187 -1.795683 9 Au py
- 33 -1.757369 2 Au py 166 1.207669 8 Au pz
- 78 1.167635 4 Au pz 100 -1.171612 5 Au pz
- 120 -1.164087 6 Au px 56 -1.117646 3 Au pz
- 208 1.116767 10 Au px 32 -0.893802 2 Au px
- Vector 153 Occ=0.000000D+00 E= 4.628859D-01
- MO Center= -1.0D-01, 2.1D-01, 1.6D+00, r^2= 1.8D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 34 3.111565 2 Au pz 120 -3.015977 6 Au px
- 32 1.791822 2 Au px 56 -1.683605 3 Au pz
- 78 -1.553022 4 Au pz 10 1.445303 1 Au px
- 54 1.171943 3 Au px 11 1.014304 1 Au py
- 77 0.894339 4 Au py 187 -0.864400 9 Au py
- Vector 154 Occ=0.000000D+00 E= 4.775444D-01
- MO Center= 8.5D-02, -1.5D+00, -5.7D-01, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 7.045974 6 Au px 187 4.036739 9 Au py
- 165 -2.894826 8 Au py 186 -2.852762 9 Au px
- 164 -2.618107 8 Au px 33 -2.053946 2 Au py
- 99 -1.519588 5 Au py 76 -1.428628 4 Au px
- 78 1.354089 4 Au pz 34 -1.305063 2 Au pz
- Vector 155 Occ=0.000000D+00 E= 4.837532D-01
- MO Center= 2.2D-01, 1.2D-01, 6.7D-01, r^2= 1.9D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 78 3.490099 4 Au pz 77 -2.368607 4 Au py
- 165 2.270775 8 Au py 56 -2.176370 3 Au pz
- 34 -1.537302 2 Au pz 69 -1.454447 4 Au s
- 186 -1.341281 9 Au px 210 1.337294 10 Au pz
- 187 1.259193 9 Au py 11 -1.200268 1 Au py
- Vector 156 Occ=0.000000D+00 E= 4.930110D-01
- MO Center= -7.7D-01, -4.3D-01, 7.7D-01, r^2= 2.0D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 165 2.844633 8 Au py 34 -2.487229 2 Au pz
- 56 1.971287 3 Au pz 54 -1.430089 3 Au px
- 76 1.431940 4 Au px 33 1.413091 2 Au py
- 78 1.365335 4 Au pz 77 -1.354183 4 Au py
- 187 -1.322029 9 Au py 10 -1.289076 1 Au px
- Vector 157 Occ=0.000000D+00 E= 5.165708D-01
- MO Center= 9.3D-02, 2.0D-01, 7.7D-01, r^2= 1.6D+01
- Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
- ----- ------------ --------------- ----- ------------ ---------------
- 120 1.983336 6 Au px 34 -1.677193 2 Au pz
- 56 1.662954 3 Au pz 165 1.457128 8 Au py
- 55 1.243927 3 Au py 135 -0.917363 7 Au s
- 208 0.886405 10 Au px 33 -0.846284 2 Au py
- 10 -0.828704 1 Au px 187 -0.821465 9 Au py
- ---------------------------------------------
- Total Density - Mulliken Population Analysis
- ---------------------------------------------
- Atom Charge Shell Charges
- ----------- ------ -------------------------------------------------------
- 1 Au 19 15.07 2.11 0.18 1.28 3.67 1.80 -0.04 5.63 0.42
- 2 Au 19 14.39 2.27 0.24 0.33 3.36 2.45 -0.60 5.96 0.38
- 3 Au 19 14.49 2.31 0.18 0.88 3.57 2.50 -1.18 5.94 0.29
- 4 Au 19 20.17 2.18 0.12 1.28 4.30 4.81 -0.17 6.41 1.22
- 5 Au 19 21.70 2.11 0.55 1.17 4.75 5.07 0.10 6.32 1.62
- 6 Au 19 18.41 1.68 0.49 0.31 4.05 4.88 -1.43 6.67 1.75
- 7 Au 19 19.20 2.03 0.42 1.28 4.08 4.17 0.05 6.32 0.85
- 8 Au 19 23.30 2.63 0.10 1.18 4.24 5.12 0.63 6.40 3.01
- 9 Au 19 21.85 1.89 0.27 1.13 4.25 5.29 -0.15 6.66 2.52
- 10 Au 19 21.59 1.49 0.39 1.27 4.78 4.48 0.39 6.47 2.32
- -------------------------------------------
- Total Density - Lowdin Population Analysis
- -------------------------------------------
- Atom Charge Shell Charges
- ----------- ------ -------------------------------------------------------
- 1 Au 19 14.71 1.27 0.78 0.66 3.66 1.70 0.20 5.35 1.08
- 2 Au 19 15.90 1.42 0.92 0.53 3.35 2.25 0.43 5.63 1.37
- 3 Au 19 15.86 1.44 0.92 0.54 3.56 2.05 0.36 5.62 1.37
- 4 Au 19 19.28 1.27 0.90 0.70 4.30 3.29 0.56 6.13 2.11
- 5 Au 19 20.56 1.45 1.03 0.94 4.75 3.64 0.31 6.15 2.30
- 6 Au 19 19.80 1.13 0.89 0.88 4.06 3.28 0.52 6.40 2.65
- 7 Au 19 18.61 1.43 0.96 0.91 4.08 3.19 0.31 6.12 1.62
- 8 Au 19 22.12 1.52 0.95 0.96 4.24 3.65 0.93 6.31 3.56
- 9 Au 19 21.49 1.28 0.78 1.05 4.24 3.60 0.76 6.45 3.34
- 10 Au 19 21.66 1.27 0.71 0.97 4.80 3.60 0.65 6.35 3.32
- center of mass
- --------------
- x = 0.00000000 y = -0.00000000 z = 0.00000000
- moments of inertia (a.u.)
- ------------------
- 35109.072154670976 0.000000000000 0.000000000000
- 0.000000000000 35109.072321671607 -0.000000000000
- 0.000000000000 -0.000000000000 35109.072503583637
- Multipole analysis of the density
- ---------------------------------
- L x y z total alpha beta nuclear
- - - - - ----- ----- ---- -------
- 0 0 0 0 -2.247621 -96.123810 -96.123810 190.000000
- 1 1 0 0 14.810040 7.405020 7.405020 0.000000
- 1 0 1 0 -44.503745 -22.251872 -22.251872 -0.000000
- 1 0 0 1 83.467120 41.733560 41.733560 0.000000
- 2 2 0 0 -552.296059 -1122.830133 -1122.830133 1693.364207
- 2 1 1 0 -28.406476 -14.203238 -14.203238 0.000000
- 2 1 0 1 -30.293019 -15.146510 -15.146510 0.000000
- 2 0 2 0 -696.752500 -1195.058345 -1195.058345 1693.364191
- 2 0 1 1 31.206206 15.603103 15.603103 -0.000000
- 2 0 0 2 -374.019947 -1033.692060 -1033.692060 1693.364173
- ------------------------------------------------------------------------
- dft energy failed 0
- ------------------------------------------------------------------------
- ------------------------------------------------------------------------
- current input line :
- 48: task dft energy
- ------------------------------------------------------------------------
- ------------------------------------------------------------------------
- This type of error is most commonly associated with calculations not reaching
- convergence criteria
- ------------------------------------------------------------------------
- For more information see the NWChem manual at
- http://www.nwchem-sw.org/index.php/NWChem_Documentation
- For further details see manual section:
- 0:0:dft energy failed:: -1
- (rank:0 hostname:jrc0114 pid:3003):ARMCI DASSERT fail. ../../ga-5-4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
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