Au5P Relax 1

PAR: Hosts in this parallel machine:
PAR: host no. 1 (hostid= 0) hostname= s02c4b06-gigabit1.sd

PAR: The above is the master task, TID = 0
PAR: This run contains 4 machines
PAR: Initialized libtos using MPI

PAR: Slave executable = dacapo.ftn
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
& This job was run on Wed Jul 13 11:36:48 2011
& This job was run on host: s02c4b06
& ============================================================ &
& &
& Welcome to: &
& &
& D A C A P O &
& &
& The plane wave - pseudopotential program &
& &
& Version: &
& $Name: dacapo-2.7.7 $ ($Date: 2004/11/19 13:51:35 $) &
& &
& ============================================================ &
& &
& Recent contributors: &
& &
& 2002- J. Rossmeisl (Electrostatic Decoupling) &
& 1999- A. Christensen (Fortran90 modularization, &
& netCDF interface ) &
& 1999- T. Bligaard (Fortran90) &
& 1996 Y. Morikawa (Constrained dynamics) &
& 1996 A.C.E.Madsen (MD min) &
& 1996- L.B.Hansen (core corr.) &
& 1996 L.Bengtsson (fast selfconsis. occ.s, &
& power expansion method) &
& 1995 J.J.Mortensen (selfconsis. GGA) &
& 1995- O.H.Nielsen (parallellization + opt.) &
& 1990- B.Hammer &
& &
&
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
FILE_IO: Reading netCDF formatted input from file: ./tmpTEz2L8

FILE_IO: Writing netCDF formatted output to file Au5P-relax-1.nc
FILE_IO: Stopfilename: stop
Structure: lattice scaling factor = 1.00000000

Structure:-----------------------------------------------------------
Structure: unit cell A (lattice vectors columnwise) :
Structure: A1 A2 A3
Structure: x 24.00000000 0.00000000 0.00000000 Angstroem
Structure: y 0.00000000 24.00000000 0.00000000 Angstroem
Structure: z 0.00000000 0.00000000 22.00000000 Angstroem
Structure:-----------------------------------------------------------
Structure: reciprocal unit cell B (vectors columnwise, A B^t = 2 Pi)
Structure: B1 B2 B3
Structure: kx 0.26179939 0.00000000 0.00000000 1/Angstroem
Structure: ky 0.00000000 0.26179939 0.00000000 1/Angstroem
Structure: kz 0.00000000 0.00000000 0.28559933 1/Angstroem
Structure:-----------------------------------------------------------
Structure: Number of atoms (nions) : 5
Structure: Number of different atoms (nspec) : 1
Structure: Internal atom mapping: -> ALL INFO IN THIS FILE REFERS TO THIS ATOM
ORDER <-
Structure: atom# <-> (species, number)
Structure: 1 1 1
Structure: 2 1 2
Structure: 3 1 3
Structure: 4 1 4
Structure: 5 1 5
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions in scaled coordinates (u,v,w)
<<
Structure: atom# Z u v w motion
constraints
Structure:-------------------------------------------------------------------------
Structure: 1 79 -0.05700867 -0.04120225 0.00170841 1.000 1.000
1.000
Structure: 2 79 -0.11500033 -0.13473379 0.00121932 1.000 1.000
1.000
Structure: 3 79 -0.00198362 -0.14200075 0.00412909 1.000 1.000
1.000
Structure: 4 79 0.05744563 -0.04454254 0.00011141 1.000 1.000
1.000
Structure: 5 79 -0.00229267 0.05317179 0.00189395 1.000 1.000
1.000
Structure:-------------------------------------------------------------------------
Structure:-------------------------------------------------------------------------
Structure: >> Ionic positions/velocities in cartesian coordinates
<<
Structure: atom# Z x y z initial velocity
Structure: [Angstroem] [Angstroem/fs]
Structure:-------------------------------------------------------------------------
Structure: 1 79 -1.36820800 -0.98885400 0.03758500 0.000 0.000
0.000
Structure: 2 79 -2.76000800 -3.23361100 0.02682500 0.000 0.000
0.000
Structure: 3 79 -0.04760700 -3.40801800 0.09084000 0.000 0.000
0.000
Structure: 4 79 1.37869500 -1.06902100 0.00245100 0.000 0.000
0.000
Structure: 5 79 -0.05502400 1.27612300 0.04166700 0.000 0.000
0.000
Structure:-------------------------------------------------------------------------
Structure:
Structure: Minimum distance between any two atoms (Angstroem) : 2.618
Structure: Minimum distance found between atom 1 and atom 5 (for box repetition
0 0 0)
Structure:
Structure: no spherical constrained pair was found
tmp_read: ------------------------- input summary -------------------------

tmp_read: nspin = 2 (spin polarized calc = 2)
tmp_read: nbands = 40 (bands in calculation)
tmp_read: iscxc = 3 [ XC Functional = PW91 (Perdew Wang 91) GGA]
tmp_read: nsymax = 6 (maximum number of symmetries applied)
tmp_read: idebug = 0 (debugging level)
tmp_read: ------------------------------------------------------------------
PAD: ecut (wave function cutoff) = 340.1000 eV

FFT: Double grid not used
PAD: ecut (wave function cutoff) = 340.1000 eV
PAD: ecut (dense grid cutoff) = 340.1000 eV
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(WaweFct): 146x146x134
PAD: Number of G-vectors (ngdens) below 4*ecut : 1443833
PAD: minimum grid enclosing the sphere G^2 < 4*E_cut(Density): 146x146x134
PAD: Number of G-vectors (ngdens) below 4*ecut : 1443833
FFT: Using default minimum soft grid (154x154x140)
FFT: Using default minimum dense grid (154x154x140)
SYM: There are 16 point operations in the lattice point group
SYM: There are 1 point operations in the space group
SYM: The identity: 1
SYM: Number of 2-fold operations: 0
SYM: Needed are 0 generators:
SYM: The inversion is not contained in the space group
SYM: The k-point set will be reduced via the time inversion symmetry
SYM:
KPT: KpointSetup % gridtype = MonkhorstPack
KPT: Using MonkhortsPack grid ( 1 1 2 )
KPT: k-points in the irreducible Brillouin zone (nkprun) : 1
KPT: ----------------------------------------------------------
KPT: k-point k-point in units of k-point
KPT: number B1 B2 B3 weigth
KPT: ----------------------------------------------------------
KPT: 1 0.000000 0.000000 -0.250000 1.000000
KPT: ----------------------------------------------------------
KPT:
KPT: Chadi-Cohen asymptotic error estimate: 0.000185806176
KPT: (see PRB 8, 5747 (1973); 13, 5188 (1976))
KPT: nkpmem : 1
Parallel : -- parallel configuration --
Parallel : There are 4 processors divided into 2 groups
Parallel : Processors per group : 2
Parallel : k-points per processor group : 1
Parallel : Each k-point is parallelized over 2 processors
PAD:
PAD: Nominal # of PW Average # of PW Max # of PW
PAD: for this cutoff in k-point set in k-point set
PAD: ********** ********** 180370
PAD:
PAD: Plane waves of E_kin below 25.00 Ryd = 340.10 eV accepted
PAD: Effective E_kin for plane waves 24.99 Ryd = 339.97 eV
call allocate_van_us_data
setuop:
setuop: ------ Task / iteration control ---------
setuop:
setuop: Ion dynamics type : Relaxation
setuop: Internal ion dynamics method: ConjugateGradient
setuop: dynamics time step = 1.000000 fs
setuop: ConvergenceControl - niter = 1000000 (max main loop iterations)
setuop: ConvergenceControl - uppcpu = 68.00 hours (cpu time hard limit)
setuop: ConvergenceControl - criteria for breaking electronic minimization:
setuop: ConvergenceControl - Absolute energy convergence = 0.10D-05
setuop: ConvergenceControl - Absolute density convergence = 0.10D-03
setuop: ConvergenceControl - Absolute occupation convergence = 0.10D-02
setuop: ConvergenceControl - Repeated convergences = 1
setuop: ConvergenceControl - Max absolute force change = 0.100000 eV/A
setuop: ConvergenceControl - Max relative force change = 0.050000
setuop: ConvergenceControl - criteria for stopping ionic motion:
setuop: ConvergenceControl - Max force below = 0.040000 eV/A
setuop: Using eigsolve to diag. the hamiltonian
setuop: Occupation statistics type = FermiDirac
setuop: FermiTemperature = 0.050000 eV
setuop: ndiapb = 2 (diagonalizations per band)
setuop: Magnetic moment is unconstrained
setuop: dipole correction: off
setuop:
setuop: ------ printout setup ---------
setuop:
setuop: Print spatial quantity: None
setuop: Electronic work function not printed
setuop: Atom projected DOS not printed
setuop:
setuop: ------ atomic characteristics -------
setuop:
setuop: ----------------------------------------------------------------
setuop: species chemical friction dynamic mass
setuop: number symbol [0..1] [u]
setuop: ----------------------------------------------------------------
setuop: 1 Au 0.500000 3.000000
setuop: ----------------------------------------------------------------
PSP: pseudo-potential file for species 1
:/gpfs/projects/uc02/psp/Au_us_gga.pseudo
============================================================
| PSEUDOPOTENTIAL REPORT FOR ATOMIC SPECIES: 1 |
| pseudo potential version 7 0 0 |
------------------------------------------------------------
| Au (US s-loc) Perdew Wang 1991 EXCHANGE-CORR |
| Z(nuclear) = 79. Z(valence)( 1) = 11. |
| Non linear core correction included: yes |
| Core radius non lin core corr.(RPCOR) = 1.20000 a.u.|
| ATOMIC ENERGY = -101.676365574 Ry |
| Self consistent all electron atomic config: |
| INDEX ORBITAL OCCUPATION ENERGY(Ry) |
| 1 520 10.00 -0.665489336 |
| 2 600 0.00 -0.544435051 |
| 3 610 1.00 -0.134645046 |
| Radii for conservation of augmentation charge moments: |
| RINNER(a.u.) = 1.1000 1.1000 1.1000 1.1000 1.1000 |
| (see Phys Rev B 47 10142 (1993), Eq.28) |
| NEW GENERATION SCHEME: |
| Partial wave set used to generate projectors: |
| Number of radial partial waves (NBETA) = 3 |
| Number of radial gridpts per wave (KKBETA) = 747 |
| Pseudiz. radius for the local pspot (RCLOC) = 2.37 a.u.|
| Partial wave set for generating the pseudopot: |
| IBETA L EPSILON(Ry) RCUT(a.u.) |
| 1 1 -0.134646112 2.37 |
| 2 2 -0.665488058 2.00 |
| 3 2 0.000000000 2.00 |
============================================================
NCORE: 1 16.3748604113664094
Number of different projectors : 13
Number of projectors : 65
PSP: Valence-Z 11.0000
PSP: Core-alpha 369.8982
setuop: Extra charged added to unit cell: -1.000000 electrons
setuop: Unit cell contains: 54.000000 electrons
setuop:
setuop: netCDF output control
setuop: Output WaveFunction to NetCDF file
setuop: Output ChargeDensity to NetCDF file
setuop: Eff. Potential not written to NetCDF file
setuop: Electrostatic potential written to NetCDF file after convergence
setuop: Stress tensor is not written to NetCDF file
setuop: ----------------------------------------------------------------
WFG: wavefunction array type = complex*16
PAR: mstuop: done multicasting setup data 0.610 CPU seconds
density_mixing: Updating charge using Pulay mixing

density_mixing: ChargeMixing method : using default method
density_mixing: ChargeMixing method :
density_mixing: Pulay
density_mixing: noldrd = 10 (charge mixing history)
density_mixing: denmix = 0.100000 (Pulay mixing coefficient)
density_mixing: GvectorFactor 1.000000
density_mixing: Using linear mixing (No Kerker preconditioning)
DAM 180382 0.000160 0.208343 92.618084
WFG: could not read wave-function from netCDF set
WFG: assumes this is a new calculation
FFTW : Setup grid 1 154 154 140
NCORE: Warning : negative or imaginary core charge -0.362411009980125216E-02
0.538344059394659097E-12
WFG: 45 atomic wavefunctions used to initialize wavefunctions
WFG: Setup initial potential
POTINIT: local magnetic moments found
POTINIT: defined in netCDF variable: InitialAtomicMagneticMoment
POTINIT: local moments on atom 1 = 1.00000
XCPW: WARNING! Negative densities. Minimum value: -0.153349939682
WFG: Start loop over atoms
WFG: init wavefunction nsp = 1 natm = 1
------------------------------------------------------------------
>>>>>>>>>>>>>>>>>>>> MAIN LOOP ITERATION 1 <<<<<<<<<<<<<<<<<<<<
------------------------------------------------------------------
0.538344059394659097E-12
damden: setup new d-matrix
TR2 -6374.068593 0.000000 -67.445436 -7142.377735 -2204.847667
0.000000 2965.275454 7.881355 0.000000 -67.445436 67.445436
7142.377735 -3366.135602 0.000000 -6374.068593 -6374.068593 0.000000
EIGSLV: Eigsolve was called with the following parameter:
EIGSLV: lgenev: T
EIGSLV: n: 90185
EIGSLV: m: 40
EIGSLV: ldpsi: 90185
EIGSLV: blocksize: 40
EIGSLV: maxiter: 2
EIGSLV: max subsp. dim: 80
EIGSLV: tolerance: 0.100000000000000005E-03
EIGSLV: par_proc.: 0
EIGSLV: par_pw_np: 2
EIGSLV: N_global: 180370
TR0 E(free) E(kin) E(pot) E(hac) E(xcc) E(vnl)
E(ewa) E(alp) E(eig) E(ext) E(zero) E(tot)
E(dipc)
EXC Exc_pz Exc_gga Exc_vwn Exc_pbe Exc_revPBE Exc_RPBE
TR1 -6947.924222 1813.046558 -67.445436 -7142.377735 -2204.847667
0.000000 2965.275454 7.881355 -573.854835 0.000000 -6947.923825
-6947.923427 0.000000
EXC 0.000000 -3366.135602 -3321.030288 -3353.242437 -3357.523770
-3359.135453
TOT: CPU time Total energy
TOT: LDA GGA LDA
TOT: PerdewZunger PerdewWang91 VosWilNus
TOT: CPU time non-selfcons selfcons non-selfcons
TOT: seconds eV eV eV
DFT: CPU time Total energy
DFT: LDA GGA-II PBE revPBE
RPBE98
DFT: VoskoWilkNus PerdewWang91 PerdewBurkeE PBE_kap=1.245
PBE_0.804exp
DFT: CPU time non-selfcons selfcons non-selfcons non-selfcons non-
selfcons
DFT: seconds eV eV eV eV
eV
TOT: 1227.9 -6947.9238 -6902.8185
DFT: 1227.9 -6902.8185 -6947.9238 -6935.0307 -6939.3120
-6940.9237
FOR: Ion F_x F_y F_z
FOR: # eV/A eV/A eV/A
FOR: 1 0.9679853 -0.6227550 0.0054590
FOR: 2 3.5431166 2.2815353 0.0816150
FOR: 3 -0.8055479 2.1091525 -0.1044949
FOR: 4 -2.2827574 -0.2934447 0.0902025
FOR: 5 -0.3172705 -4.1229586 -0.0457327
convergence:
convergence: Change in
convergence: Density Occup. Energy |F| dF/F |Abs.
force|
convergence: 0.000000 0.000000 -6947.923427430 6.827 1.000 6.827
MOM 4.99996049136450793 ( 29.9997629481954249 24.9998024568309170 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 7421.245053 5947.378817
TR1 -6945.623177 1815.629588 -67.491051 -7150.219574 -2203.803386
0.000000 2965.275454 7.881355 -564.756295 0.000000 -6945.622811
-6945.622446 0.000000
EXC 0.000000 -3366.048757 -3321.087388 -3353.242437 -3357.523770
-3359.135453
TOT: 1454.0 -6945.6228 -6900.6614
DFT: 1454.0 -6900.6614 -6945.6228 -6932.8165 -6937.0978
-6938.7095
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 9510.320338 0.000132 2.300981139 47.428 1.157 41.001
MOM 0.200750484328438006E-02 ( 27.0010037528044329 26.9989962479611485 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 5645.331925 4451.613285
TR1 -6946.078192 1823.075170 -59.192082 -7180.738634 -2203.828580
0.000000 2965.275454 7.881355 -534.666745 0.000000 -6946.077671
-6946.077150 0.000000
EXC 0.000000 -3358.262764 -3313.842111 -3353.242437 -3357.523770
-3359.135453
TOT: 1644.2 -6946.0777 -6901.6570
DFT: 1644.2 -6901.6570 -6946.0777 -6941.0573 -6945.3387
-6946.9504
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 7189.341651 0.000479 -0.454704051 0.000 0.000 41.001
MOM 0.182002093710309509E-02 ( 27.0009100105090525 26.9990899895719494 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 1449.247397 1132.495798
TR1 -6945.584725 1823.699482 -82.284191 -7158.362783 -2203.960785
0.000000 2965.275454 7.881355 -556.417263 0.000000 -6945.584374
-6945.584023 0.000000
EXC 0.000000 -3357.967793 -3313.582971 -3353.242437 -3357.523770
-3359.135453
TOT: 1833.5 -6945.5844 -6901.1996
DFT: 1833.5 -6901.1996 -6945.5844 -6940.8590 -6945.1404
-6946.7520
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 1839.256575 0.000679 0.493127555 0.000 0.000 41.001
MOM 0.239565734168678546E-02 ( 27.0011978285144671 26.9988021711727804 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 536.514706 535.197818
TR1 -6945.988820 1824.902925 -87.029664 -7161.034078 -2203.684345
0.000000 2965.275454 7.881355 -554.426561 0.000000 -6945.988498
-6945.988175 0.000000
EXC 0.000000 -3356.588049 -3312.158762 -3353.242437 -3357.523770
-3359.135453
TOT: 2021.0 -6945.9885 -6901.5592
DFT: 2021.0 -6901.5592 -6945.9885 -6942.6429 -6946.9242
-6948.5359
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 757.815766 0.000547 -0.404152089 0.000 0.000 41.001
MOM 0.137453645590213114E-02 ( 27.0006872684301520 26.9993127319742499 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 191.905220 224.484575
TR1 -6945.736902 1822.277889 -96.028865 -7150.295396 -2203.683553
0.000000 2965.275454 7.881355 -564.914499 0.000000 -6945.736771
-6945.736639 0.000000
EXC 0.000000 -3357.745645 -3313.240795 -3353.242437 -3357.523770
-3359.135453
TOT: 2207.4 -6945.7368 -6901.2319
DFT: 2207.4 -6901.2319 -6945.7368 -6941.2336 -6945.5149
-6947.1266
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 295.331912 0.000485 0.251535898 0.000 0.000 41.001
MOM 0.303618029196428552E-03 ( 27.0001518088888730 26.9998481908596766 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 6.889253 13.656749
TR1 -6945.735150 1821.815228 -96.713707 -7148.850325 -2203.694250
0.000000 2965.275454 7.881355 -566.347093 0.000000 -6945.735004
-6945.734859 0.000000
EXC 0.000000 -3358.084322 -3313.526090 -3353.242437 -3357.523770
-3359.135453
TOT: 2393.4 -6945.7350 -6901.1768
DFT: 2393.4 -6901.1768 -6945.7350 -6940.8931 -6945.1745
-6946.7861
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 15.296032 0.000032 0.001780022 0.000 0.000 41.001
MOM 0.951027632467571493E-05 ( 26.9999952445035980 27.0000047547799227 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 3.296409 5.734702
TR1 -6945.733010 1821.035816 -93.317271 -7151.561748 -2203.698221
0.000000 2965.275454 7.881355 -563.629535 0.000000 -6945.732853
-6945.732695 0.000000
EXC 0.000000 -3358.385595 -3313.807610 -3353.242437 -3357.523770
-3359.135453
TOT: 2579.9 -6945.7329 -6901.1549
DFT: 2579.9 -6901.1549 -6945.7329 -6940.5897 -6944.8710
-6946.4827
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 6.614615 0.000028 0.002163934 0.000 0.000 41.001
MOM 0.282071566815034203E-04 ( 26.9999858965074466 27.0000141036641281 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.891094 1.495393
TR1 -6945.733201 1820.556505 -93.259005 -7150.973323 -2203.720751
0.000000 2965.275454 7.881355 -564.195650 0.000000 -6945.733058
-6945.732914 0.000000
EXC 0.000000 -3358.568500 -3313.975237 -3353.242437 -3357.523770
-3359.135453
TOT: 2766.4 -6945.7331 -6901.1398
DFT: 2766.4 -6901.1398 -6945.7331 -6940.4070 -6944.6883
-6946.3000
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 1.740760 0.000032 -0.000219304 0.000 0.000 41.001
MOM 0.247664123520507928E-04 ( 26.9999876172667896 27.0000123836791417 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.763071 0.521021
TR1 -6945.733185 1820.805536 -93.152352 -7151.114700 -2203.731510
0.000000 2965.275454 7.881355 -564.043479 0.000000 -6945.733033
-6945.732880 0.000000
EXC 0.000000 -3358.464167 -3313.872613 -3353.242437 -3357.523770
-3359.135453
TOT: 2953.2 -6945.7330 -6901.1415
DFT: 2953.2 -6901.1415 -6945.7330 -6940.5113 -6944.7926
-6946.4043
FOR: 1 -13.5465206 7.5905970 -0.0253608
FOR: 2 -16.1413703 -9.3398868 -0.2700498
FOR: 3 9.2209200 -16.9368435 0.7094272
FOR: 4 19.2182452 0.0313560 -0.5523545
FOR: 5 1.2461016 18.6675879 0.1509207
convergence: 0.923981 0.000020 0.000034236 0.000 0.000 41.001
MOM 0.201851175063438859E-04 ( 26.9999899070999945 27.0000100922175008 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.311154 0.338839
TR1 -6945.732840 1820.929084 -93.572914 -7150.361985 -2203.758218
0.000000 2965.275454 7.881355 -564.769151 0.000000 -6945.732692
-6945.732545 0.000000
EXC 0.000000 -3358.453092 -3313.857527 -3353.242437 -3357.523770
-3359.135453
TOT: 3174.7 -6945.7327 -6901.1371
DFT: 3174.7 -6901.1371 -6945.7327 -6940.5220 -6944.8034
-6946.4151
FOR: 1 -15.1030814 8.5625920 -0.0341020
FOR: 2 -19.5379505 -10.2930123 -0.3340022
FOR: 3 13.7226518 -18.6794947 0.8429480
FOR: 4 22.9527697 -3.1205034 -0.6385062
FOR: 5 0.5255942 22.0802942 0.1765763
convergence: 0.460032 0.000013 0.000334855 8.671 0.179 48.497
MOM 0.152981559828901936E-04 ( 26.9999923510670605 27.0000076492230434 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.052964 0.065210
TR1 -6945.732775 1821.008203 -93.963510 -7149.973429 -2203.761576
0.000000 2965.275454 7.881355 -565.154290 0.000000 -6945.732631
-6945.732486 0.000000
EXC 0.000000 -3358.433800 -3313.838008 -3345.486517 -3349.789069
-3351.235433
TOT: 3452.3 -6945.7326 -6901.1368
DFT: 3452.3 -6901.1368 -6945.7326 -6932.7853 -6937.0879
-6938.5343
FOR: 1 0.0620616 -0.2065097 0.0034897
FOR: 2 0.4331527 -0.1761370 0.0143755
FOR: 3 -0.6387803 -0.0471669 -0.0080000
FOR: 4 -0.3112597 0.6687791 0.0034328
FOR: 5 0.4786497 -0.2360321 -0.0023079
convergence: 0.084009 0.000006 0.000058940 49.157 40.074 1.227
MOM 0.666426840467693182E-05 ( 26.9999966677248970 27.0000033319933017 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.014957 0.019431
TR1 -6945.732777 1820.977201 -93.743401 -7150.192850 -2203.759934
0.000000 2965.275454 7.881355 -564.936512 0.000000 -6945.732632
-6945.732487 0.000000
EXC 0.000000 -3358.443128 -3313.847287 -3345.495746 -3349.798326
-3351.244698
TOT: 3765.0 -6945.7326 -6901.1368
DFT: 3765.0 -6901.1368 -6945.7326 -6932.7852 -6937.0878
-6938.5342
FOR: 1 0.0332264 -0.1909346 0.0034514
FOR: 2 0.3998772 -0.1714242 0.0141250
FOR: 3 -0.6278070 -0.1011644 -0.0072073
FOR: 4 -0.2609165 0.6813742 0.0029360
FOR: 5 0.4553335 -0.2111037 -0.0024577
convergence: 0.024521 0.000001 -0.000001014 0.095 0.080 1.190
MOM 0.486808087885037821E-05 ( 26.9999975660400651 27.0000024341209439 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.006856 0.008353
TR1 -6945.732772 1820.991091 -93.857501 -7150.071982 -2203.761051
0.000000 2965.275454 7.881355 -565.056259 0.000000 -6945.732628
-6945.732483 0.000000
EXC 0.000000 -3358.441430 -3313.845288 -3345.493971 -3349.796562
-3351.243052
TOT: 4076.9 -6945.7326 -6901.1365
DFT: 4076.9 -6901.1365 -6945.7326 -6932.7852 -6937.0878
-6938.5342
FOR: 1 0.0579828 -0.2052894 0.0035076
FOR: 2 0.4256146 -0.1532929 0.0143813
FOR: 3 -0.6579723 -0.0605836 -0.0087421
FOR: 4 -0.3091131 0.6900869 0.0038322
FOR: 5 0.4517893 -0.2413356 -0.0024580
convergence: 0.010807 0.000001 0.000003809 0.088 0.071 1.233
MOM 0.267760463756872014E-05 ( 26.9999986613359368 27.0000013389405744 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.004297 0.003721
TR1 -6945.732769 1820.989404 -93.797955 -7150.144977 -2203.759870
0.000000 2965.275454 7.881355 -564.984441 0.000000 -6945.732624
-6945.732479 0.000000
EXC 0.000000 -3358.441637 -3313.845623 -3345.494121 -3349.796721
-3351.243191
TOT: 4388.3 -6945.7326 -6901.1366
DFT: 4388.3 -6901.1366 -6945.7326 -6932.7851 -6937.0877
-6938.5342
FOR: 1 0.0548678 -0.2036799 0.0036269
FOR: 2 0.4143636 -0.1658269 0.0143139
FOR: 3 -0.6466086 -0.0678310 -0.0085894
FOR: 4 -0.2963355 0.6850266 0.0037881
FOR: 5 0.4599329 -0.2246501 -0.0023039
convergence: 0.005684 0.000002 0.000004481 0.032 0.026 1.219
MOM 0.140972834827834959E-05 ( 26.9999992954918007 27.0000007052201489 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000639 0.000605
TR1 -6945.732769 1820.973789 -93.749471 -7150.196363 -2203.758982
0.000000 2965.275454 7.881355 -564.933941 0.000000 -6945.732623
-6945.732478 0.000000
EXC 0.000000 -3358.446136 -3313.850091 -3345.498615 -3349.801260
-3351.247735
TOT: 4698.5 -6945.7326 -6901.1366
DFT: 4698.5 -6901.1366 -6945.7326 -6932.7851 -6937.0877
-6938.5342
FOR: 1 0.0519991 -0.2022636 0.0036358
FOR: 2 0.4149041 -0.1661847 0.0145334
FOR: 3 -0.6443853 -0.0725170 -0.0087011
FOR: 4 -0.2916777 0.6847862 0.0040160
FOR: 5 0.4601952 -0.2257254 -0.0024668
convergence: 0.000880 0.000001 0.000001128 0.008 0.006 1.217
MOM 0.336462669281445415E-06 ( 26.9999998318657397 27.0000001683284090 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000124 0.000132
TR1 -6945.732768 1820.971467 -93.754992 -7150.191143 -2203.758912
0.000000 2965.275454 7.881355 -564.939231 0.000000 -6945.732623
-6945.732478 0.000000
EXC 0.000000 -3358.446673 -3313.850606 -3345.499150 -3349.801806
-3351.248286
TOT: 5003.1 -6945.7326 -6901.1366
DFT: 5003.1 -6901.1366 -6945.7326 -6932.7851 -6937.0878
-6938.5342
FOR: 1 0.0544764 -0.2039971 0.0036281
FOR: 2 0.4184619 -0.1642042 0.0146942
FOR: 3 -0.6471619 -0.0699362 -0.0087383
FOR: 4 -0.2960016 0.6851598 0.0040273
FOR: 5 0.4594845 -0.2306202 -0.0025844
convergence: 0.000181 0.000000 0.000000017 0.009 0.007 1.222
MOM 0.709564531575779256E-07 ( 26.9999999641507209 27.0000000351071741 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000142 0.000073
TR1 -6945.732768 1820.973971 -93.754973 -7150.194428 -2203.758829
0.000000 2965.275454 7.881355 -564.936029 0.000000 -6945.732623
-6945.732478 0.000000
EXC 0.000000 -3358.445476 -3313.849463 -3345.497954 -3349.800605
-3351.247077
TOT: 5294.2 -6945.7326 -6901.1366
DFT: 5294.2 -6901.1366 -6945.7326 -6932.7851 -6937.0878
-6938.5342
FOR: 1 0.0531606 -0.2032427 0.0036264
FOR: 2 0.4180671 -0.1661862 0.0147178
FOR: 3 -0.6444922 -0.0719948 -0.0086108
FOR: 4 -0.2930108 0.6838014 0.0039056
FOR: 5 0.4611023 -0.2290203 -0.0026094
convergence: 0.000160 0.000000 0.000000304 0.006 0.005 1.219
MOM 0.376284070568999596E-07 ( 27.0000000191839788 26.9999999815555718 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000022 0.000032
TR1 -6945.732768 1820.972138 -93.749410 -7150.199719 -2203.758732
0.000000 2965.275454 7.881355 -564.930835 0.000000 -6945.732623
-6945.732477 0.000000
EXC 0.000000 -3358.446405 -3313.850368 -3345.498885 -3349.801547
-3351.248024
TOT: 5578.9 -6945.7326 -6901.1366
DFT: 5578.9 -6901.1366 -6945.7326 -6932.7851 -6937.0878
-6938.5342
FOR: 1 0.0532173 -0.2030980 0.0036112
FOR: 2 0.4193794 -0.1657433 0.0147646
FOR: 3 -0.6439266 -0.0718727 -0.0086194
FOR: 4 -0.2926018 0.6832835 0.0039219
FOR: 5 0.4613181 -0.2303806 -0.0026276
convergence: 0.000039 0.000000 0.000000087 0.002 0.002 1.219
STEP,FORCE step size(A) ResidualForce(eV/A) Energy(eV)
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: The conjugate gradient algorithm reports its qualitative
ICGRAD: using a letter+number code in column: exit
ICGRAD: Meaning of letter codes:
ICGRAD: pc : exited with conjugated predictor step
ICGRAD: ps : exited with steepest descent predictor step
ICGRAD: pr : exited with predictor step (conjugation seq. was reset)
ICGRAD: pn : exited with predictor step in same direction
ICGRAD: c- : exited with a corrector step
ICGRAD: **!: coordinates was tampered outside ICGRAD
ICGRAD: Step in configuration space is: step * smove * |sdir|
ICGRAD: where sdir is teh conjugated force vector.
ICGRAD: Meaning of number codes:
ICGRAD: 00 : at start
ICGRAD: 01 : predictor step, following a corrector move
ICGRAD: 1* : step was a corrector move
ICGRAD: 12 : parabolic projected min with accept. stepsize
ICGRAD: 13 : cubic projected min with accept. stepsize
ICGRAD: 14 : parabolic limit of cubic projected min with accept. stepsize
ICGRAD: 2* : step was constrained by maximal step size
ICGRAD: 22 : parabolic fit, but step constrained
ICGRAD: 23 : cubic fit, but step constrained
ICGRAD: 24 : parabolic limit of cubic projected, but step constrained
ICGRAD: 3* : step was too large - new trial step
ICGRAD: 32 : parabolic fit, but found too small smove
ICGRAD: 33 : cubic fit, but found too small smove
ICGRAD: 34 : parabolic limit of cubic projected, but found too small smove
ICGRAD: 4* : force/fit was inconsistent - generate extra trial
ICGRAD: 41 : fit invalid; present x was preferred over x_try; step adjusted
ICGRAD: 42 : fit invalid; x_try was preferred over x; step adjusted
ICGRAD: -1 : ..not so good
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: Key quantities at initialization:
ICGRAD: + initial number of nonzero force components = 15
ICGRAD:
-----------------------------------------------------------------------------------
---------------------------------------------
ICGRAD: accepted trial step
validate corrector
ICGRAD: step energy |force| energy |force| exit
step smove sdir_rot DE(fit/re |s*f/f|
ICGRAD:
ICGRAD: 1 -6945.73262269 1.218994 0.00000000 0.000000 ps
00 0.0096 1.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.011677 1.218994 -6945.732623
Ion123 1 1 1 -0.05698743 -0.04128331 0.00170998 1.0 1.0 1.0
Ion123 2 2 1 -0.11483295 -0.13479994 0.00122575 1.0 1.0 1.0
Ion123 3 3 1 -0.00224063 -0.14202944 0.00412534 1.0 1.0 1.0
Ion123 4 4 1 0.05732884 -0.04426982 0.00011312 1.0 1.0 1.0
Ion123 5 5 1 -0.00210854 0.05307984 0.00189281 1.0 1.0 1.0
MOM 0.208991224326382508E-08 ( 26.9999999986173513 27.0000000007072636 )
------------------------------------------------------------------
------------------------------------------------------------------
0.539764580777834394E-12
TR1 -6945.973937 1821.913497 -99.195030 -7150.192524 -2203.754313
0.000000 2970.646534 7.881355 -570.554934 0.000000 -6945.973910
-6945.973883 0.000000
EXC 0.000000 -3358.438901 -3313.845102 -3345.490849 -3349.792471
-3351.238650
TOT: 5970.9 -6945.9739 -6901.3801
DFT: 5970.9 -6901.3801 -6945.9739 -6933.0259 -6937.3275
-6938.7737
FOR: 1 0.3670960 -1.6186353 0.0282249
FOR: 2 3.5021280 -1.2761339 0.1153637
FOR: 3 -5.5648042 -0.6336092 -0.0589862
FOR: 4 -2.4900144 5.8855115 0.0263008
FOR: 5 3.7480912 -2.0096092 -0.0204657
convergence: 0.000000 0.000250 -0.241405811 9.124 0.882 10.342
MOM 0.627603746750082792E-07 ( 27.0000000314574109 26.9999999686970362 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 146.846904 146.853546
TR1 -6945.820577 1821.820839 -97.328032 -7152.179717 -2203.688642
0.000000 2970.646534 7.881355 -568.480020 0.000000 -6945.820534
-6945.820490 0.000000
EXC 0.000000 -3358.524757 -3314.136455 -3345.490849 -3349.792471
-3351.238650
TOT: 6189.8 -6945.8205 -6901.4322
DFT: 6189.8 -6901.4322 -6945.8205 -6932.7866 -6937.0882
-6938.5344
FOR: 1 0.4059361 0.0944595 -0.0048404
FOR: 2 1.3629442 1.0663761 0.0051206
FOR: 3 -1.8229711 1.7791195 -0.1317905
FOR: 4 -2.7737089 0.8976716 0.0948449
FOR: 5 -0.8246465 -2.1155329 -0.0030715
convergence: 207.677580 0.000032 0.153393234 8.873 1.837 4.831
MOM 0.191715443520479312E-08 ( 27.0000000007356782 26.9999999988185237 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 84.593841 84.597147
TR1 -6945.744659 1820.524225 -91.661691 -7157.778237 -2203.686050
0.000000 2970.646534 7.881355 -562.807916 0.000000 -6945.744486
-6945.744313 0.000000
EXC 0.000000 -3358.697781 -3314.203366 -3345.490849 -3349.792471
-3351.238650
TOT: 6374.8 -6945.7445 -6901.2501
DFT: 6374.8 -6901.2501 -6945.7445 -6932.5376 -6936.8392
-6938.2854
FOR: 1 0.4059361 0.0944595 -0.0048404
FOR: 2 1.3629442 1.0663761 0.0051206
FOR: 3 -1.8229711 1.7791195 -0.1317905
FOR: 4 -2.7737089 0.8976716 0.0948449
FOR: 5 -0.8246465 -2.1155329 -0.0030715
convergence: 119.636095 0.000281 0.076176762 0.000 0.000 4.831
MOM 0.351997186953667551E-08 ( 27.0000000017050930 26.9999999981851211 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 7.537032 7.536651
TR1 -6945.742349 1820.893177 -93.681058 -7155.797531 -2203.708264
0.000000 2970.646534 7.881355 -564.764199 0.000000 -6945.742227
-6945.742105 0.000000
EXC 0.000000 -3358.588658 -3314.068817 -3345.490849 -3349.792471
-3351.238650
TOT: 6559.6 -6945.7422 -6901.2224
DFT: 6559.6 -6901.2224 -6945.7422 -6932.6444 -6936.9460
-6938.3922
FOR: 1 0.4059361 0.0944595 -0.0048404
FOR: 2 1.3629442 1.0663761 0.0051206
FOR: 3 -1.8229711 1.7791195 -0.1317905
FOR: 4 -2.7737089 0.8976716 0.0948449
FOR: 5 -0.8246465 -2.1155329 -0.0030715
convergence: 10.658704 0.000117 0.002208051 0.000 0.000 4.831
MOM 0.149776511193522310E-07 ( 27.0000000075000344 26.9999999925223833 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 4.621617 4.621979
TR1 -6945.744940 1820.906064 -93.542747 -7155.962974 -2203.721779
0.000000 2970.646534 7.881355 -564.587787 0.000000 -6945.744796
-6945.744652 0.000000
EXC 0.000000 -3358.530483 -3313.970925 -3345.490849 -3349.792471
-3351.238650
TOT: 6744.3 -6945.7448 -6901.1852
DFT: 6744.3 -6901.1852 -6945.7448 -6932.7052 -6937.0068
-6938.4530
FOR: 1 0.4059361 0.0944595 -0.0048404
FOR: 2 1.3629442 1.0663761 0.0051206
FOR: 3 -1.8229711 1.7791195 -0.1317905
FOR: 4 -2.7737089 0.8976716 0.0948449
FOR: 5 -0.8246465 -2.1155329 -0.0030715
convergence: 6.536210 0.000050 -0.002546519 0.000 0.000 4.831
MOM 0.902388563872591476E-08 ( 27.0000000044565134 26.9999999954326277 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 1.333507 1.333357
TR1 -6945.747117 1821.023735 -93.866612 -7155.647987 -2203.736328
0.000000 2970.646534 7.881355 -564.890413 0.000000 -6945.746978
-6945.746839 0.000000
EXC 0.000000 -3358.463462 -3313.879003 -3345.490849 -3349.792471
-3351.238650
TOT: 6929.2 -6945.7470 -6901.1625
DFT: 6929.2 -6901.1625 -6945.7470 -6932.7744 -6937.0760
-6938.5222
FOR: 1 0.4059361 0.0944595 -0.0048404
FOR: 2 1.3629442 1.0663761 0.0051206
FOR: 3 -1.8229711 1.7791195 -0.1317905
FOR: 4 -2.7737089 0.8976716 0.0948449
FOR: 5 -0.8246465 -2.1155329 -0.0030715
convergence: 1.885757 0.000011 -0.002186922 0.000 0.000 4.831
MOM 0.827454016416595550E-08 ( 27.0000000041125432 26.9999999958380030 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.499076 0.498911
TR1 -6945.746401 1821.127767 -94.245110 -7155.246035 -2203.740457
0.000000 2970.646534 7.881355 -565.287551 0.000000 -6945.746278
-6945.746155 0.000000
EXC 0.000000 -3358.456227 -3313.870548 -3345.490849 -3349.792471
-3351.238650
TOT: 7114.2 -6945.7463 -6901.1606
DFT: 7114.2 -6901.1606 -6945.7463 -6932.7809 -6937.0825
-6938.5287
FOR: 1 0.4059361 0.0944595 -0.0048404
FOR: 2 1.3629442 1.0663761 0.0051206
FOR: 3 -1.8229711 1.7791195 -0.1317905
FOR: 4 -2.7737089 0.8976716 0.0948449
FOR: 5 -0.8246465 -2.1155329 -0.0030715
convergence: 0.705683 0.000035 0.000684074 0.000 0.000 4.831
MOM 0.409465528150576574E-08 ( 27.0000000017756889 26.9999999976810336 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.054760 0.054769
TR1 -6945.746350 1821.009533 -93.986925 -7155.435649 -2203.738009
0.000000 2970.646534 7.881355 -565.100326 0.000000 -6945.746223
-6945.746096 0.000000
EXC 0.000000 -3358.506655 -3313.919592 -3345.558803 -3349.858974
-3351.304676
TOT: 7388.7 -6945.7462 -6901.1592
DFT: 7388.7 -6901.1592 -6945.7462 -6932.7984 -6937.0985
-6938.5442
FOR: 1 0.0388963 -0.1582025 0.0030564
FOR: 2 0.3681746 -0.1595767 0.0128585
FOR: 3 -0.5826788 -0.0740899 -0.0090930
FOR: 4 -0.2658771 0.6284408 0.0041966
FOR: 5 0.4323613 -0.2128151 -0.0011125
convergence: 0.077448 0.000008 0.000058703 4.387 3.955 1.109
MOM 0.284784462678544514E-08 ( 27.0000000013929515 26.9999999985451069 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.004467 0.004461
TR1 -6945.746362 1820.998625 -93.970638 -7155.456982 -2203.737895
0.000000 2970.646534 7.881355 -565.079119 0.000000 -6945.746235
-6945.746107 0.000000
EXC 0.000000 -3358.503973 -3313.917032 -3345.556127 -3349.856292
-3351.301978
TOT: 7698.0 -6945.7462 -6901.1593
DFT: 7698.0 -6901.1593 -6945.7462 -6932.7984 -6937.0986
-6938.5442
FOR: 1 0.0449172 -0.1481203 0.0029919
FOR: 2 0.3433806 -0.1590699 0.0125820
FOR: 3 -0.5354153 -0.0729460 -0.0074847
FOR: 4 -0.2389706 0.5828256 0.0036238
FOR: 5 0.4090479 -0.1921984 -0.0013857
convergence: 0.006313 0.000001 -0.000011452 0.082 0.080 1.030
MOM 0.181484338668269629E-08 ( 27.0000000007045671 26.9999999988897237 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.005682 0.005669
TR1 -6945.746355 1820.990007 -93.963903 -7155.460618 -2203.737598
0.000000 2970.646534 7.881355 -565.075772 0.000000 -6945.746227
-6945.746100 0.000000
EXC 0.000000 -3358.507239 -3313.920202 -3345.559400 -3349.859614
-3351.305292
TOT: 8007.4 -6945.7462 -6901.1592
DFT: 8007.4 -6901.1592 -6945.7462 -6932.7984 -6937.0986
-6938.5443
FOR: 1 0.0368566 -0.1515095 0.0031942
FOR: 2 0.3498898 -0.1656123 0.0131158
FOR: 3 -0.5442466 -0.0707822 -0.0078826
FOR: 4 -0.2516499 0.5970475 0.0040556
FOR: 5 0.4149395 -0.1973088 -0.0016458
convergence: 0.008026 0.000000 0.000007661 0.026 0.025 1.052
MOM 0.152267887187917950E-08 ( 27.0000000005625154 26.9999999990398365 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.003101 0.003095
TR1 -6945.746350 1820.994657 -93.980929 -7155.444559 -2203.737541
0.000000 2970.646534 7.881355 -565.091884 0.000000 -6945.746223
-6945.746096 0.000000
EXC 0.000000 -3358.506958 -3313.919887 -3345.559124 -3349.859371
-3351.305033
TOT: 8317.2 -6945.7462 -6901.1592
DFT: 8317.2 -6901.1592 -6945.7462 -6932.7984 -6937.0986
-6938.5443
FOR: 1 0.0324328 -0.1606036 0.0033377
FOR: 2 0.3604207 -0.1764717 0.0136669
FOR: 3 -0.5707991 -0.0700409 -0.0082746
FOR: 4 -0.2695004 0.6254359 0.0043112
FOR: 5 0.4302731 -0.2029537 -0.0019086
convergence: 0.004381 0.000001 0.000004012 0.049 0.045 1.100
MOM 0.124332899531509611E-08 ( 27.0000000007945395 26.9999999995512105 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000239 0.000239
TR1 -6945.746349 1821.002573 -93.996363 -7155.434042 -2203.737618
0.000000 2970.646534 7.881355 -565.102324 0.000000 -6945.746222
-6945.746095 0.000000
EXC 0.000000 -3358.503768 -3313.916772 -3345.555928 -3349.856161
-3351.301813
TOT: 8626.8 -6945.7462 -6901.1592
DFT: 8626.8 -6901.1592 -6945.7462 -6932.7984 -6937.0986
-6938.5443
FOR: 1 0.0369455 -0.1617467 0.0034066
FOR: 2 0.3604583 -0.1787142 0.0137986
FOR: 3 -0.5711710 -0.0712796 -0.0075422
FOR: 4 -0.2648016 0.6254377 0.0038767
FOR: 5 0.4322737 -0.2021980 -0.0020655
convergence: 0.000338 0.000000 0.000000480 0.007 0.007 1.100
MOM 0.765098207011760678E-09 ( 26.9999999999957438 26.9999999992306456 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000058 0.000058
TR1 -6945.746349 1821.002053 -93.997481 -7155.432282 -2203.737597
0.000000 2970.646534 7.881355 -565.104104 0.000000 -6945.746222
-6945.746095 0.000000
EXC 0.000000 -3358.504215 -3313.917192 -3345.556375 -3349.856621
-3351.302273
TOT: 8920.2 -6945.7462 -6901.1592
DFT: 8920.2 -6901.1592 -6945.7462 -6932.7984 -6937.0986
-6938.5443
FOR: 1 0.0369807 -0.1618327 0.0033991
FOR: 2 0.3615057 -0.1767532 0.0136527
FOR: 3 -0.5730515 -0.0707608 -0.0077293
FOR: 4 -0.2659358 0.6274781 0.0039182
FOR: 5 0.4322458 -0.2035999 -0.0019648
convergence: 0.000082 0.000000 0.000000287 0.004 0.004 1.103
cubfit_2pt: f0 df0 f1 df1 ::
parfit cubfit icase smove DE
cubfit_2pt: -6945.73262269 0.014234 -6945.74622198 0.012865 :: -6945.7326
-0.0142 0.0007 0.0000 -6945.7326 -0.0142 0.0005 0.0001 22 4.0000
-0.0460
ICGRAD: 2 -6945.73262269 1.218994 -6945.74622198 1.102677 c-
22 0.0096 4.0000 0.0000 0.0000 0.0000
STEP,FORCE 0.035030 1.102677 -6945.746222
Ion123 1 1 1 -0.05692370 -0.04152650 0.00171470 1.0 1.0 1.0
Ion123 2 2 1 -0.11433079 -0.13499840 0.00124503 1.0 1.0 1.0
Ion123 3 3 1 -0.00301166 -0.14211550 0.00411408 1.0 1.0 1.0
Ion123 4 4 1 0.05697848 -0.04345167 0.00011824 1.0 1.0 1.0
Ion123 5 5 1 -0.00155617 0.05280399 0.00188938 1.0 1.0 1.0
MOM 0.582073056420995272E-09 ( 27.0000000005384848 26.9999999999564118 )
------------------------------------------------------------------
------------------------------------------------------------------
0.539615785499349455E-12
TR1 -6947.793805 1822.686483 -110.393680 -7155.429167 -2203.698340
0.000000 2987.020624 7.881355 -583.568275 0.000000 -6947.793804
-6947.793803 0.000000
EXC 0.000000 -3358.459805 -3313.877079 -3345.510276 -3349.808014
-3351.252962
TOT: 9311.1 -6947.7938 -6903.2111
DFT: 9311.1 -6903.2111 -6947.7938 -6934.8443 -6939.1420
-6940.5870
FOR: 1 1.0402850 -4.4533810 0.0811688
FOR: 2 9.5441760 -3.5339573 0.3071640
FOR: 3 -15.2074035 -1.6819289 -0.1239996
FOR: 4 -6.7843626 16.0619775 0.0418996
FOR: 5 10.2227401 -5.4176854 -0.0543552
convergence: 0.000000 0.000254 -2.047708087 27.123 0.961 28.224
MOM 0.412629930224284180E-09 ( 27.0000000005219611 27.0000000001093312 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 1267.623973 1267.617914
TR1 -6946.400408 1823.544248 -106.270537 -7160.699877 -2203.331552
0.000000 2987.020624 7.881355 -577.270951 0.000000 -6946.400405
-6946.400402 0.000000
EXC 0.000000 -3358.910330 -3315.081437 -3345.510276 -3349.808014
-3351.252962
TOT: 9529.7 -6946.4004 -6902.5715
DFT: 9529.7 -6902.5715 -6946.4004 -6933.0004 -6937.2981
-6938.7430
FOR: 1 -1.6977935 2.5105830 -0.0390586
FOR: 2 -3.5001178 1.7576016 -0.1450043
FOR: 3 4.7040375 2.2202890 -0.1143064
FOR: 4 -0.5484064 -4.9830328 0.1048110
FOR: 5 -4.9677953 0.8080563 0.0509654
convergence: 1792.686731 0.000003 1.393400862 37.648 3.726 10.104
MOM 0.173727698893344495E-11 ( 26.9999999996026929 26.9999999996044302 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 759.158705 759.156509
TR1 -6945.750066 1819.642123 -87.501465 -7179.059258 -2203.442803
0.000000 2987.020624 7.881355 -558.149507 0.000000 -6945.749827
-6945.749588 0.000000
EXC 0.000000 -3359.292484 -3315.125012 -3345.510276 -3349.808014
-3351.252962
TOT: 9714.6 -6945.7498 -6901.5824
DFT: 9714.6 -6901.5824 -6945.7498 -6931.9676 -6936.2654
-6937.7103
FOR: 1 -1.6977935 2.5105830 -0.0390586
FOR: 2 -3.5001178 1.7576016 -0.1450043
FOR: 3 4.7040375 2.2202890 -0.1143064
FOR: 4 -0.5484064 -4.9830328 0.1048110
FOR: 5 -4.9677953 0.8080563 0.0509654
convergence: 1073.610984 0.000510 0.650813685 0.000 0.000 10.104
MOM 0.115534248834592290E-10 ( 26.9999999999520952 26.9999999999636486 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 86.271791 86.272197
TR1 -6945.696672 1820.624631 -92.897942 -7173.700797 -2203.518086
0.000000 2987.020624 7.881355 -563.379582 0.000000 -6945.696579
-6945.696486 0.000000
EXC 0.000000 -3358.996804 -3314.758048 -3345.510276 -3349.808014
-3351.252962
TOT: 9899.7 -6945.6966 -6901.4578
DFT: 9899.7 -6901.4578 -6945.6966 -6932.2101 -6936.5078
-6937.9527
FOR: 1 -1.6977935 2.5105830 -0.0390586
FOR: 2 -3.5001178 1.7576016 -0.1450043
FOR: 3 4.7040375 2.2202890 -0.1143064
FOR: 4 -0.5484064 -4.9830328 0.1048110
FOR: 5 -4.9677953 0.8080563 0.0509654
convergence: 122.007024 0.000334 0.053102932 0.000 0.000 10.104
MOM 0.389400156564079225E-08 ( 26.9999999977186143 27.0000000016126158 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 35.217933 35.218013
TR1 -6945.744314 1821.055712 -94.312341 -7172.217889 -2203.588793
0.000000 2987.020624 7.881355 -564.839429 0.000000 -6945.744223
-6945.744132 0.000000
EXC 0.000000 -3358.785109 -3314.426512 -3345.510276 -3349.808014
-3351.252962
TOT: 10084.4 -6945.7442 -6901.3856
DFT: 10084.4 -6901.3856 -6945.7442 -6932.4694 -6936.7671
-6938.2121
FOR: 1 -1.6977935 2.5105830 -0.0390586
FOR: 2 -3.5001178 1.7576016 -0.1450043
FOR: 3 4.7040375 2.2202890 -0.1143064
FOR: 4 -0.5484064 -4.9830328 0.1048110
FOR: 5 -4.9677953 0.8080563 0.0509654
convergence: 49.805735 0.000004 -0.047646299 0.000 0.000 10.104
MOM 0.614399198184401030E-09 ( 26.9999999997531432 27.0000000003675424 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 15.888973 15.889055
TR1 -6945.788590 1820.970199 -93.633873 -7172.739407 -2203.651515
0.000000 2987.020624 7.881355 -564.299391 0.000000 -6945.788462
-6945.788334 0.000000
EXC 0.000000 -3358.658155 -3314.122712 -3345.510276 -3349.808014
-3351.252962
TOT: 10268.8 -6945.7885 -6901.2530
DFT: 10268.8 -6901.2530 -6945.7885 -6932.6406 -6936.9383
-6938.3833
FOR: 1 -1.6977935 2.5105830 -0.0390586
FOR: 2 -3.5001178 1.7576016 -0.1450043
FOR: 3 4.7040375 2.2202890 -0.1143064
FOR: 4 -0.5484064 -4.9830328 0.1048110
FOR: 5 -4.9677953 0.8080563 0.0509654
convergence: 22.470459 0.000081 -0.044201806 0.000 0.000 10.104
MOM 0.107251807435204682E-08 ( 26.9999999990601474 27.0000000001326654 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 6.592757 6.592632
TR1 -6945.779370 1821.370011 -95.242372 -7171.025973 -2203.675088
0.000000 2987.020624 7.881355 -565.980130 0.000000 -6945.779291
-6945.779212 0.000000
EXC 0.000000 -3358.600080 -3314.046333 -3345.510276 -3349.808014
-3351.252962
TOT: 10453.5 -6945.7793 -6901.2255
DFT: 10453.5 -6901.2255 -6945.7793 -6932.6895 -6936.9872
-6938.4322
FOR: 1 -1.6977935 2.5105830 -0.0390586
FOR: 2 -3.5001178 1.7576016 -0.1450043
FOR: 3 4.7040375 2.2202890 -0.1143064
FOR: 4 -0.5484064 -4.9830328 0.1048110
FOR: 5 -4.9677953 0.8080563 0.0509654
convergence: 9.323478 0.000108 0.009121254 0.000 0.000 10.104
MOM 0.107094066947865940E-08 ( 26.9999999991344843 27.0000000002054250 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.546892 0.546906
TR1 -6945.778715 1821.225145 -94.964585 -7171.215771 -2203.672630
0.000000 2987.020624 7.881355 -565.792124 0.000000 -6945.778631
-6945.778547 0.000000
EXC 0.000000 -3358.660289 -3314.103739 -3345.510276 -3349.808014
-3351.252962
TOT: 10638.3 -6945.7786 -6901.2221
DFT: 10638.3 -6901.2221 -6945.7786 -6932.6286 -6936.9264
-6938.3713
FOR: 1 -1.6977935 2.5105830 -0.0390586
FOR: 2 -3.5001178 1.7576016 -0.1450043
FOR: 3 4.7040375 2.2202890 -0.1143064
FOR: 4 -0.5484064 -4.9830328 0.1048110
FOR: 5 -4.9677953 0.8080563 0.0509654
convergence: 0.773432 0.000012 0.000665677 0.000 0.000 10.104
MOM 0.470254946094428306E-09 ( 26.9999999993651301 26.9999999998353850 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.088408 0.088412
TR1 -6945.778731 1821.091643 -94.716488 -7171.413872 -2203.670665
0.000000 2987.020624 7.881355 -565.595999 0.000000 -6945.778644
-6945.778556 0.000000
EXC 0.000000 -3358.697352 -3314.139051 -3345.748734 -3350.041197
-3351.484290
TOT: 10913.5 -6945.7786 -6901.2203
DFT: 10913.5 -6901.2203 -6945.7786 -6932.8300 -6937.1225
-6938.5656
FOR: 1 -0.0099685 -0.0013963 0.0030914
FOR: 2 0.1385035 -0.1413819 0.0062787
FOR: 3 -0.2923969 -0.0676749 -0.0080391
FOR: 4 -0.1536600 0.3722849 0.0051348
FOR: 5 0.2656632 -0.1078930 0.0025125
convergence: 0.125031 0.000007 -0.000009495 10.645 17.408 0.611
MOM 0.429810853574963403E-09 ( 26.9999999995204476 26.9999999999502585 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.027637 0.027635
TR1 -6945.778712 1821.082621 -94.712509 -7171.421235 -2203.670391
0.000000 2987.020624 7.881355 -565.588891 0.000000 -6945.778625
-6945.778538 0.000000
EXC 0.000000 -3358.696720 -3314.138306 -3345.748041 -3350.040601
-3351.483683
TOT: 11223.0 -6945.7786 -6901.2202
DFT: 11223.0 -6901.2202 -6945.7786 -6932.8299 -6937.1225
-6938.5656
FOR: 1 -0.0079073 -0.0143702 0.0032192
FOR: 2 0.1467289 -0.1765989 0.0084980
FOR: 3 -0.2975986 -0.0762779 -0.0058800
FOR: 4 -0.1482095 0.3918143 0.0043319
FOR: 5 0.2952534 -0.0999179 0.0014809
convergence: 0.039083 0.000001 0.000018102 0.054 0.084 0.648
MOM 0.366224384151792037E-09 ( 26.9999999997115623 27.0000000000777867 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.012893 0.012892
TR1 -6945.778705 1821.083534 -94.725773 -7171.410868 -2203.670086
0.000000 2987.020624 7.881355 -565.599555 0.000000 -6945.778617
-6945.778530 0.000000
EXC 0.000000 -3358.696721 -3314.138118 -3345.747969 -3350.040654
-3351.483729
TOT: 11532.1 -6945.7786 -6901.2200
DFT: 11532.1 -6901.2200 -6945.7786 -6932.8299 -6937.1226
-6938.5656
FOR: 1 -0.0247980 -0.0218475 0.0032885
FOR: 2 0.1550498 -0.1976982 0.0101218
FOR: 3 -0.3106537 -0.0727469 -0.0053776
FOR: 4 -0.1608891 0.4148149 0.0042100
FOR: 5 0.3124855 -0.1036332 0.0005269
convergence: 0.018233 0.000001 0.000008193 0.045 0.066 0.687
MOM 0.301533020774513716E-09 ( 26.9999999995401225 26.9999999998416556 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.007789 0.007787
TR1 -6945.778697 1821.098589 -94.759644 -7171.381999 -2203.670325
0.000000 2987.020624 7.881355 -565.628179 0.000000 -6945.778611
-6945.778524 0.000000
EXC 0.000000 -3358.692760 -3314.134074 -3345.743950 -3350.036692
-3351.479764
TOT: 11842.1 -6945.7786 -6901.2199
DFT: 11842.1 -6901.2199 -6945.7786 -6932.8298 -6937.1225
-6938.5656
FOR: 1 -0.0175165 -0.0348931 0.0032879
FOR: 2 0.1676408 -0.2142827 0.0107431
FOR: 3 -0.3411061 -0.0763834 -0.0050570
FOR: 4 -0.1730616 0.4469047 0.0037740
FOR: 5 0.3362313 -0.1046878 0.0001333
convergence: 0.011014 0.000001 0.000005891 0.058 0.078 0.743
MOM 0.252910581366450060E-09 ( 26.9999999998718785 27.0000000001247891 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000780 0.000779
TR1 -6945.778695 1821.107781 -94.783001 -7171.363042 -2203.670515
0.000000 2987.020624 7.881355 -565.646944 0.000000 -6945.778609
-6945.778522 0.000000
EXC 0.000000 -3358.689276 -3314.130575 -3345.740424 -3350.033184
-3351.476259
TOT: 12152.0 -6945.7786 -6901.2199
DFT: 12152.0 -6901.2199 -6945.7786 -6932.8298 -6937.1225
-6938.5656
FOR: 1 -0.0037943 -0.0378998 0.0031583
FOR: 2 0.1704719 -0.2112170 0.0103751
FOR: 3 -0.3436209 -0.0793659 -0.0041913
FOR: 4 -0.1616800 0.4466384 0.0029225
FOR: 5 0.3405153 -0.1075639 0.0001141
convergence: 0.001102 0.000000 0.000001854 0.020 0.026 0.743
MOM 0.201854533088408061E-09 ( 27.0000000002783231 27.0000000004801777 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000304 0.000304
TR1 -6945.778695 1821.107049 -94.792614 -7171.351680 -2203.670541
0.000000 2987.020624 7.881355 -565.658279 0.000000 -6945.778608
-6945.778521 0.000000
EXC 0.000000 -3358.690175 -3314.131334 -3345.741290 -3350.034108
-3351.477192
TOT: 12461.3 -6945.7786 -6901.2198
DFT: 12461.3 -6901.2198 -6945.7786 -6932.8297 -6937.1225
-6938.5656
FOR: 1 -0.0035189 -0.0419392 0.0031621
FOR: 2 0.1766709 -0.2107524 0.0103772
FOR: 3 -0.3560827 -0.0785584 -0.0047436
FOR: 4 -0.1697683 0.4596186 0.0031825
FOR: 5 0.3460255 -0.1133720 0.0002348
convergence: 0.000430 0.000000 0.000000663 0.023 0.030 0.764
MOM 0.171390013292693766E-09 ( 26.9999999999628244 27.0000000001342144 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000061 0.000061
TR1 -6945.778694 1821.104590 -94.784652 -7171.358334 -2203.670492
0.000000 2987.020624 7.881355 -565.651674 0.000000 -6945.778608
-6945.778521 0.000000
EXC 0.000000 -3358.691129 -3314.132243 -3345.742239 -3350.035078
-3351.478165
TOT: 12751.5 -6945.7786 -6901.2197
DFT: 12751.5 -6901.2197 -6945.7786 -6932.8297 -6937.1226
-6938.5656
FOR: 1 -0.0039216 -0.0400662 0.0032591
FOR: 2 0.1743888 -0.2094104 0.0103959
FOR: 3 -0.3533426 -0.0791819 -0.0046988
FOR: 4 -0.1686930 0.4559901 0.0033020
FOR: 5 0.3432340 -0.1120893 0.0002819
convergence: 0.000086 0.000000 0.000000338 0.007 0.009 0.758
ICGRAD: 3 -6945.77860771 0.757572 0.00000000 0.000000 pn
01 0.0383 1.0000 0.0000 -0.0001 0.9684
STEP,FORCE 0.046707 0.757572 -6945.778608
Ion123 1 1 1 -0.05683874 -0.04185074 0.00172099 1.0 1.0 1.0
Ion123 2 2 1 -0.11366125 -0.13526301 0.00127075 1.0 1.0 1.0
Ion123 3 3 1 -0.00403969 -0.14223024 0.00409907 1.0 1.0 1.0
Ion123 4 4 1 0.05651134 -0.04236081 0.00012507 1.0 1.0 1.0
Ion123 5 5 1 -0.00081967 0.05243618 0.00188480 1.0 1.0 1.0
MOM 0.139475986316028866E-09 ( 26.9999999996804902 26.9999999998199662 )
------------------------------------------------------------------
------------------------------------------------------------------
0.542039821806048133E-12
TR1 -6949.346629 1822.898391 -117.117316 -7171.357695 -2203.601674
0.000000 3009.472705 7.881355 -591.741319 0.000000 -6949.346629
-6949.346629 0.000000
EXC 0.000000 -3358.617708 -3314.064183 -3345.666504 -3349.956039
-3351.398202
TOT: 13142.1 -6949.3466 -6904.7931
DFT: 13142.1 -6904.7931 -6949.3466 -6936.3954 -6940.6850
-6942.1271
FOR: 1 1.3461126 -5.7716636 0.1053009
FOR: 2 12.2960616 -4.6253861 0.4175599
FOR: 3 -19.6622257 -2.2364856 -0.1811594
FOR: 4 -8.7914958 20.8282681 0.0724206
FOR: 5 13.3645133 -6.9652736 -0.0822059
convergence: 0.000000 0.000166 -3.568107536 35.843 0.980 36.576
MOM 0.123936416684955475E-09 ( 27.0000000001338485 27.0000000002577849 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 2202.639216 2202.635906
TR1 -6947.004244 1824.202883 -112.427074 -7178.072921 -2203.015505
0.000000 3009.472705 7.881355 -583.269877 0.000000 -6947.004244
-6947.004243 0.000000
EXC 0.000000 -3359.364226 -3315.832705 -3345.666504 -3349.956039
-3351.398202
TOT: 13361.0 -6947.0042 -6903.4727
DFT: 13361.0 -6903.4727 -6947.0042 -6933.3065 -6937.5961
-6939.0382
FOR: 1 -2.7331157 3.8535091 -0.0571340
FOR: 2 -6.3918041 2.0585731 -0.2311837
FOR: 3 8.2805429 2.3405488 -0.0912536
FOR: 4 0.7592410 -8.1452646 0.0981565
FOR: 5 -7.2532890 2.6089973 0.0861849
convergence: 3114.999911 0.000001 2.342385532 52.468 3.206 16.367
MOM 0.525801624462474138E-12 ( 26.9999999999267963 26.9999999999262705 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 1341.591935 1341.591260
TR1 -6945.778255 1819.359717 -86.822108 -7203.083975 -2203.233491
0.000000 3009.472705 7.881355 -556.814381 0.000000 -6945.778021
-6945.777787 0.000000
EXC 0.000000 -3359.749915 -3315.768985 -3345.666504 -3349.956039
-3351.398202
TOT: 13545.6 -6945.7780 -6901.7971
DFT: 13545.6 -6901.7971 -6945.7780 -6931.6946 -6935.9841
-6937.4263
FOR: 1 -2.7331157 3.8535091 -0.0571340
FOR: 2 -6.3918041 2.0585731 -0.2311837
FOR: 3 8.2805429 2.3405488 -0.0912536
FOR: 4 0.7592410 -8.1452646 0.0981565
FOR: 5 -7.2532890 2.6089973 0.0861849
convergence: 1897.297032 0.000500 1.226455715 0.000 0.000 16.367
MOM 0.280664380625239573E-12 ( 26.9999999995625650 26.9999999995622844 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 164.568854 164.568824
TR1 -6945.642350 1820.800431 -93.625012 -7196.287002 -2203.341405
0.000000 3009.472705 7.881355 -563.367872 0.000000 -6945.642285
-6945.642219 0.000000
EXC 0.000000 -3359.365257 -3315.297440 -3345.666504 -3349.956039
-3351.398202
TOT: 13730.5 -6945.6423 -6901.5745
DFT: 13730.5 -6901.5745 -6945.6423 -6931.9435 -6936.2331
-6937.6752
FOR: 1 -2.7331157 3.8535091 -0.0571340
FOR: 2 -6.3918041 2.0585731 -0.2311837
FOR: 3 8.2805429 2.3405488 -0.0912536
FOR: 4 0.7592410 -8.1452646 0.0981565
FOR: 5 -7.2532890 2.6089973 0.0861849
convergence: 232.735484 0.000379 0.135567995 0.000 0.000 16.367
MOM 0.818683787429108634E-09 ( 26.9999999998813429 27.0000000007000267 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 61.110543 61.110550
TR1 -6945.727271 1821.418965 -96.026296 -7193.679309 -2203.445622
0.000000 3009.472705 7.881355 -565.956304 0.000000 -6945.727224
-6945.727176 0.000000
EXC 0.000000 -3359.092080 -3314.882166 -3345.666504 -3349.956039
-3351.398202
TOT: 13915.1 -6945.7272 -6901.5173
DFT: 13915.1 -6901.5173 -6945.7272 -6932.3016 -6936.5912
-6938.0333
FOR: 1 -2.7331157 3.8535091 -0.0571340
FOR: 2 -6.3918041 2.0585731 -0.2311837
FOR: 3 8.2805429 2.3405488 -0.0912536
FOR: 4 0.7592410 -8.1452646 0.0981565
FOR: 5 -7.2532890 2.6089973 0.0861849
convergence: 86.423363 0.000036 -0.084956336 0.000 0.000 16.367
MOM 0.268070010633891798E-09 ( 26.9999999999784457 27.0000000002465157 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 33.559746 33.559774
TR1 -6945.819647 1820.957318 -93.823882 -7195.512400 -2203.539290
0.000000 3009.472705 7.881355 -564.121828 0.000000 -6945.819553
-6945.819458 0.000000
EXC 0.000000 -3358.992335 -3314.510370 -3345.666504 -3349.956039
-3351.398202
TOT: 14099.9 -6945.8196 -6901.3376
DFT: 14099.9 -6901.3376 -6945.8196 -6932.4937 -6936.7833
-6938.2254
FOR: 1 -2.7331157 3.8535091 -0.0571340
FOR: 2 -6.3918041 2.0585731 -0.2311837
FOR: 3 8.2805429 2.3405488 -0.0912536
FOR: 4 0.7592410 -8.1452646 0.0981565
FOR: 5 -7.2532890 2.6089973 0.0861849
convergence: 47.460668 0.000096 -0.092282685 0.000 0.000 16.367
MOM 0.830731039513921132E-10 ( 26.9999999998593907 26.9999999999424638 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 12.565577 12.565536
TR1 -6945.801138 1821.507941 -96.273738 -7192.906586 -2203.575023
0.000000 3009.472705 7.881355 -566.673493 0.000000 -6945.801090
-6945.801043 0.000000
EXC 0.000000 -3358.901034 -3314.389819 -3345.666504 -3349.956039
-3351.398202
TOT: 14284.8 -6945.8011 -6901.2899
DFT: 14284.8 -6901.2899 -6945.8011 -6932.5666 -6936.8561
-6938.2983
FOR: 1 -2.7331157 3.8535091 -0.0571340
FOR: 2 -6.3918041 2.0585731 -0.2311837
FOR: 3 8.2805429 2.3405488 -0.0912536
FOR: 4 0.7592410 -8.1452646 0.0981565
FOR: 5 -7.2532890 2.6089973 0.0861849
convergence: 17.770381 0.000097 0.018415488 0.000 0.000 16.367
MOM 0.828208612801972777E-10 ( 27.0000000000360529 27.0000000001188738 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 1.035252 1.035255
TR1 -6945.799954 1821.421579 -96.070979 -7193.061067 -2203.573458
0.000000 3009.472705 7.881355 -566.519383 0.000000 -6945.799901
-6945.799849 0.000000
EXC 0.000000 -3358.932484 -3314.418608 -3345.666504 -3349.956039
-3351.398202
TOT: 14469.7 -6945.7999 -6901.2860
DFT: 14469.7 -6901.2860 -6945.7999 -6932.5339 -6936.8235
-6938.2656
FOR: 1 -2.7331157 3.8535091 -0.0571340
FOR: 2 -6.3918041 2.0585731 -0.2311837
FOR: 3 8.2805429 2.3405488 -0.0912536
FOR: 4 0.7592410 -8.1452646 0.0981565
FOR: 5 -7.2532890 2.6089973 0.0861849
convergence: 1.464069 0.000010 0.001194179 0.000 0.000 16.367
MOM 0.252988741067383671E-10 ( 26.9999999998519051 26.9999999998772040 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.225867 0.225866
TR1 -6945.799885 1821.268203 -95.900628 -7193.161827 -2203.572563
0.000000 3009.472705 7.881355 -566.419445 0.000000 -6945.799831
-6945.799776 0.000000
EXC 0.000000 -3358.974328 -3314.457091 -3345.666504 -3349.956039
-3351.398202
TOT: 14690.0 -6945.7998 -6901.2826
DFT: 14690.0 -6901.2826 -6945.7998 -6932.4920 -6936.7815
-6938.2237
FOR: 1 -4.0037605 4.5751728 -0.0664768
FOR: 2 -9.3883501 1.4268425 -0.2942604
FOR: 3 12.5668830 0.8996744 0.0254220
FOR: 4 4.1092259 -11.3721359 0.0200589
FOR: 5 -8.0674508 5.6885935 0.1165158
convergence: 0.319423 0.000005 0.000073128 7.986 0.347 23.014
MOM 0.207727168799465289E-10 ( 27.0000000003513385 27.0000000003721112 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.043207 0.043206
TR1 -6945.799849 1821.256533 -95.886539 -7193.174182 -2203.572506
0.000000 3009.472705 7.881355 -566.407112 0.000000 -6945.799795
-6945.799740 0.000000
EXC 0.000000 -3358.975390 -3314.457784 -3346.025404 -3350.307416
-3351.746847
TOT: 14964.7 -6945.7998 -6901.2822
DFT: 14964.7 -6901.2822 -6945.7998 -6932.8498 -6937.1318
-6938.5713
FOR: 1 -0.0663672 0.1537817 0.0028491
FOR: 2 -0.1472219 -0.2012991 0.0021115
FOR: 3 0.0294121 -0.1038011 -0.0021476
FOR: 4 0.0049671 0.1286647 0.0029080
FOR: 5 0.1401853 0.0557417 0.0076113
convergence: 0.061104 0.000001 0.000035235 23.013 61.220 0.376
MOM 0.157491797381226206E-10 ( 26.9999999999421583 26.9999999999579074 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.016530 0.016530
TR1 -6945.799850 1821.254386 -95.869357 -7193.196859 -2203.571971
0.000000 3009.472705 7.881355 -566.384969 0.000000 -6945.799796
-6945.799741 0.000000
EXC 0.000000 -3358.975126 -3314.457372 -3346.025055 -3350.307198
-3351.746632
TOT: 15274.1 -6945.7998 -6901.2820
DFT: 15274.1 -6901.2820 -6945.7998 -6932.8497 -6937.1319
-6938.5713
FOR: 1 -0.0789988 0.1542036 0.0029815
FOR: 2 -0.1499226 -0.2300599 0.0043354
FOR: 3 0.0421929 -0.1078111 0.0005370
FOR: 4 0.0267284 0.1280441 0.0017255
FOR: 5 0.1567153 0.0656944 0.0060274
convergence: 0.023377 0.000001 -0.000000322 0.045 0.111 0.406
MOM 0.108251185793051263E-10 ( 26.9999999999382396 26.9999999999490647 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.013904 0.013903
TR1 -6945.799834 1821.265697 -95.912505 -7193.154689 -2203.572288
0.000000 3009.472705 7.881355 -566.426807 0.000000 -6945.799779
-6945.799725 0.000000
EXC 0.000000 -3358.973094 -3314.454978 -3346.022882 -3350.305185
-3351.744653
TOT: 15583.6 -6945.7998 -6901.2817
DFT: 15583.6 -6901.2817 -6945.7998 -6932.8496 -6937.1319
-6938.5713
FOR: 1 -0.0853641 0.1378407 0.0029674
FOR: 2 -0.1361521 -0.2546010 0.0053007
FOR: 3 0.0001697 -0.1072835 -0.0000527
FOR: 4 -0.0050506 0.1775880 0.0020974
FOR: 5 0.1847756 0.0647151 0.0054934
convergence: 0.019663 0.000001 0.000015910 0.084 0.193 0.437
MOM 0.101145758435450261E-10 ( 26.9999999997104609 26.9999999997205755 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.002205 0.002205
TR1 -6945.799829 1821.278594 -95.937885 -7193.134111 -2203.572531
0.000000 3009.472705 7.881355 -566.447138 0.000000 -6945.799775
-6945.799721 0.000000
EXC 0.000000 -3358.969087 -3314.450928 -3346.018817 -3350.301150
-3351.740627
TOT: 15893.5 -6945.7998 -6901.2816
DFT: 15893.5 -6901.2816 -6945.7998 -6932.8495 -6937.1318
-6938.5713
FOR: 1 -0.0660466 0.1317251 0.0028393
FOR: 2 -0.1303897 -0.2590860 0.0052575
FOR: 3 -0.0056395 -0.1141621 0.0013670
FOR: 4 0.0090907 0.1817801 0.0010040
FOR: 5 0.1969894 0.0640690 0.0051958
convergence: 0.003118 0.000000 0.000004259 0.030 0.069 0.442
MOM 0.697397695148538332E-11 ( 26.9999999997016005 26.9999999997085744 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000668 0.000668
TR1 -6945.799826 1821.278899 -95.960895 -7193.109416 -2203.572707
0.000000 3009.472705 7.881355 -566.471654 0.000000 -6945.799772
-6945.799718 0.000000
EXC 0.000000 -3358.969206 -3314.450841 -3346.018872 -3350.301287
-3351.740787
TOT: 16202.9 -6945.7998 -6901.2814
DFT: 16202.9 -6901.2814 -6945.7998 -6932.8494 -6937.1319
-6938.5714
FOR: 1 -0.0613613 0.1265364 0.0027897
FOR: 2 -0.1229582 -0.2558020 0.0051250
FOR: 3 -0.0195099 -0.1127815 0.0009063
FOR: 4 0.0015988 0.1952615 0.0012791
FOR: 5 0.2021359 0.0559329 0.0053561
convergence: 0.000944 0.000000 0.000002640 0.025 0.057 0.442
MOM 0.675370870339975227E-11 ( 27.0000000000254659 27.0000000000322196 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000070 0.000070
TR1 -6945.799826 1821.276096 -95.955996 -7193.112842 -2203.572675
0.000000 3009.472705 7.881355 -566.468260 0.000000 -6945.799772
-6945.799718 0.000000
EXC 0.000000 -3358.970195 -3314.451754 -3346.019845 -3350.302293
-3351.741800
TOT: 16505.1 -6945.7998 -6901.2813
DFT: 16505.1 -6901.2813 -6945.7998 -6932.8494 -6937.1319
-6938.5714
FOR: 1 -0.0628600 0.1276901 0.0028370
FOR: 2 -0.1250613 -0.2535930 0.0050788
FOR: 3 -0.0187527 -0.1124794 0.0007207
FOR: 4 -0.0002150 0.1938113 0.0015376
FOR: 5 0.1988858 0.0561538 0.0054374
convergence: 0.000099 0.000000 0.000000313 0.005 0.012 0.440
cubfit_2pt: -6945.77860771 0.034266 -6945.79977185 0.007351 :: -6945.7788
-0.0343 0.0135 0.0000 -6945.7786 -0.0343 0.0124 0.0007 13 1.2485
-0.0221
ICGRAD: 4 -6945.77860771 0.757572 -6945.79977185 0.439940 c-
13 0.0383 1.2485 0.0000 0.0000 0.0000
STEP,FORCE 0.011606 0.439940 -6945.799772
Ion123 1 1 1 -0.05681763 -0.04193132 0.00172255 1.0 1.0 1.0
Ion123 2 2 1 -0.11349488 -0.13532877 0.00127714 1.0 1.0 1.0
Ion123 3 3 1 -0.00429515 -0.14225875 0.00409534 1.0 1.0 1.0
Ion123 4 4 1 0.05639526 -0.04208974 0.00012677 1.0 1.0 1.0
Ion123 5 5 1 -0.00063666 0.05234479 0.00188366 1.0 1.0 1.0
MOM 0.335376171278767288E-11 ( 26.9999999996452118 26.9999999996485656 )
------------------------------------------------------------------
------------------------------------------------------------------
0.542699821899458977E-12
TR1 -6946.025092 1822.267245 -101.690452 -7193.118378 -2203.568755
0.000000 3015.163842 7.881355 -572.383136 0.000000 -6946.025082
-6946.025071 0.000000
EXC 0.000000 -3358.965815 -3314.450411 -3346.014862 -3350.296054
-3351.735173
TOT: 16896.0 -6946.0251 -6901.5097
DFT: 16896.0 -6901.5097 -6946.0251 -6933.0741 -6937.3553
-6938.7944
FOR: 1 0.2383884 -1.2690857 0.0278654
FOR: 2 2.9158510 -1.3809766 0.1087716
FOR: 3 -4.9004772 -0.6577963 -0.0358395
FOR: 4 -2.1653172 5.3533546 0.0140365
FOR: 5 3.4688774 -1.6913239 -0.0151334
convergence: 0.000000 0.000083 -0.225353766 9.042 0.982 9.208
MOM 0.213162820728030056E-11 ( 27.0000000000350369 27.0000000000371685 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 144.887261 144.887090
TR1 -6945.871543 1822.204692 -99.793117 -7195.155339 -2203.500443
0.000000 3015.163842 7.881355 -570.260925 0.000000 -6945.871526
-6945.871510 0.000000
EXC 0.000000 -3359.060794 -3314.755962 -3346.014862 -3350.296054
-3351.735173
TOT: 17114.6 -6945.8715 -6901.5667
DFT: 17114.6 -6901.5667 -6945.8715 -6932.8256 -6937.1068
-6938.5459
FOR: 1 0.2209693 0.6150895 -0.0063480
FOR: 2 0.3664682 0.8922515 -0.0162948
FOR: 3 -0.9942137 1.5953898 -0.1102453
FOR: 4 -2.2531068 0.3607847 0.0835823
FOR: 5 -1.2256924 -1.5479665 0.0081663
convergence: 204.901409 0.000011 0.153561604 9.087 2.427 3.744
MOM 0.948574552239733748E-12 ( 26.9999999996569713 26.9999999996560227 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 83.880848 83.880811
TR1 -6945.799209 1820.818911 -93.835340 -7201.069766 -2203.491196
0.000000 3015.163842 7.881355 -564.283306 0.000000 -6945.799140
-6945.799072 0.000000
EXC 0.000000 -3359.262578 -3314.849304 -3346.014862 -3350.296054
-3351.735173
TOT: 17299.2 -6945.7991 -6901.3859
DFT: 17299.2 -6901.3859 -6945.7991 -6932.5514 -6936.8326
-6938.2717
FOR: 1 0.2209693 0.6150895 -0.0063480
FOR: 2 0.3664682 0.8922515 -0.0162948
FOR: 3 -0.9942137 1.5953898 -0.1102453
FOR: 4 -2.2531068 0.3607847 0.0835823
FOR: 5 -1.2256924 -1.5479665 0.0081663
convergence: 118.625407 0.000101 0.072437926 0.000 0.000 3.744
MOM 0.584421400162682403E-11 ( 27.0000000004130278 27.0000000004188720 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 7.562491 7.562492
TR1 -6945.796555 1821.185606 -95.897722 -7199.040214 -2203.515073
0.000000 3015.163842 7.881355 -566.286370 0.000000 -6945.796508
-6945.796461 0.000000
EXC 0.000000 -3359.142975 -3314.705598 -3346.014862 -3350.296054
-3351.735173
TOT: 17483.8 -6945.7965 -6901.3591
DFT: 17483.8 -6901.3591 -6945.7965 -6932.6684 -6936.9496
-6938.3887
FOR: 1 0.2209693 0.6150895 -0.0063480
FOR: 2 0.3664682 0.8922515 -0.0162948
FOR: 3 -0.9942137 1.5953898 -0.1102453
FOR: 4 -2.2531068 0.3607847 0.0835823
FOR: 5 -1.2256924 -1.5479665 0.0081663
convergence: 10.694978 0.000043 0.002610808 0.000 0.000 3.744
MOM 0.416022771787538659E-10 ( 26.9999999996718572 26.9999999997134594 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 4.481428 4.481428
TR1 -6945.799010 1821.235463 -95.845486 -7199.130163 -2203.529934
0.000000 3015.163842 7.881355 -566.184003 0.000000 -6945.798956
-6945.798902 0.000000
EXC 0.000000 -3359.071548 -3314.592124 -3346.014862 -3350.296054
-3351.735173
TOT: 17668.3 -6945.7990 -6901.3195
DFT: 17668.3 -6901.3195 -6945.7990 -6932.7423 -6937.0235
-6938.4626
FOR: 1 0.2209693 0.6150895 -0.0063480
FOR: 2 0.3664682 0.8922515 -0.0162948
FOR: 3 -0.9942137 1.5953898 -0.1102453
FOR: 4 -2.2531068 0.3607847 0.0835823
FOR: 5 -1.2256924 -1.5479665 0.0081663
convergence: 6.337697 0.000014 -0.002441155 0.000 0.000 3.744
MOM 0.239168684856849723E-10 ( 26.9999999998951914 26.9999999999191083 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 1.229177 1.229177
TR1 -6945.801424 1821.346012 -96.104996 -7198.876575 -2203.544360
0.000000 3015.163842 7.881355 -566.425580 0.000000 -6945.801371
-6945.801318 0.000000
EXC 0.000000 -3359.003707 -3314.498924 -3346.014862 -3350.296054
-3351.735173
TOT: 17853.2 -6945.8014 -6901.2966
DFT: 17853.2 -6901.2966 -6945.8014 -6932.8125 -6937.0937
-6938.5328
FOR: 1 0.2209693 0.6150895 -0.0063480
FOR: 2 0.3664682 0.8922515 -0.0162948
FOR: 3 -0.9942137 1.5953898 -0.1102453
FOR: 4 -2.2531068 0.3607847 0.0835823
FOR: 5 -1.2256924 -1.5479665 0.0081663
convergence: 1.738318 0.000002 -0.002415916 0.000 0.000 3.744
MOM 0.223714380354067544E-10 ( 27.0000000004083027 27.0000000004306742 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.513847 0.513846
TR1 -6945.800772 1821.458952 -96.528262 -7198.421374 -2203.549720
0.000000 3015.163842 7.881355 -566.874780 0.000000 -6945.800725
-6945.800677 0.000000
EXC 0.000000 -3358.993443 -3314.487085 -3346.014862 -3350.296054
-3351.735173
TOT: 18037.9 -6945.8007 -6901.2944
DFT: 18037.9 -6901.2944 -6945.8007 -6932.8221 -6937.1033
-6938.5425
FOR: 1 0.2209693 0.6150895 -0.0063480
FOR: 2 0.3664682 0.8922515 -0.0162948
FOR: 3 -0.9942137 1.5953898 -0.1102453
FOR: 4 -2.2531068 0.3607847 0.0835823
FOR: 5 -1.2256924 -1.5479665 0.0081663
convergence: 0.726689 0.000012 0.000640706 0.000 0.000 3.744
MOM 0.142676981340628117E-10 ( 26.9999999997976694 26.9999999998119371 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.060605 0.060605
TR1 -6945.800715 1821.333267 -96.263114 -7198.610362 -2203.547291
0.000000 3015.163842 7.881355 -566.688161 0.000000 -6945.800666
-6945.800618 0.000000
EXC 0.000000 -3359.047733 -3314.539828 -3346.097024 -3350.376740
-3351.815380
TOT: 18312.8 -6945.8007 -6901.2928
DFT: 18312.8 -6901.2928 -6945.8007 -6932.8500 -6937.1297
-6938.5683
FOR: 1 -0.0749277 0.1735576 0.0022851
FOR: 2 -0.1963337 -0.2467843 0.0025595
FOR: 3 0.0622841 -0.1267537 0.0008267
FOR: 4 0.0465607 0.1222304 0.0011198
FOR: 5 0.1614273 0.0943183 0.0072238
convergence: 0.085708 0.000003 0.000059701 3.996 8.777 0.455
MOM 0.583710857426922303E-11 ( 26.9999999996007993 26.9999999996066364 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.003942 0.003941
TR1 -6945.800719 1821.321708 -96.239244 -7198.639557 -2203.547104
0.000000 3015.163842 7.881355 -566.659157 0.000000 -6945.800671
-6945.800622 0.000000
EXC 0.000000 -3359.045277 -3314.537489 -3346.094560 -3350.374274
-3351.812897
TOT: 18622.4 -6945.8007 -6901.2929
DFT: 18622.4 -6901.2929 -6945.8007 -6932.8500 -6937.1297
-6938.5683
FOR: 1 -0.0707401 0.1836364 0.0023461
FOR: 2 -0.2238309 -0.2473583 0.0025072
FOR: 3 0.1100901 -0.1268425 0.0025834
FOR: 4 0.0748027 0.0764169 0.0005543
FOR: 5 0.1380430 0.1151250 0.0069669
convergence: 0.005574 0.000001 -0.000003932 0.084 0.178 0.471
MOM 0.639488462184090167E-11 ( 26.9999999996798863 26.9999999996862812 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.004907 0.004907
TR1 -6945.800714 1821.314511 -96.232148 -7198.645075 -2203.546825
0.000000 3015.163842 7.881355 -566.653913 0.000000 -6945.800666
-6945.800617 0.000000
EXC 0.000000 -3359.047621 -3314.539763 -3346.096910 -3350.376668
-3351.815283
TOT: 18931.4 -6945.8007 -6901.2928
DFT: 18931.4 -6901.2928 -6945.8007 -6932.8500 -6937.1297
-6938.5683
FOR: 1 -0.0765552 0.1813862 0.0025780
FOR: 2 -0.2204211 -0.2544500 0.0031716
FOR: 3 0.1046289 -0.1258288 0.0026549
FOR: 4 0.0676285 0.0870626 0.0007387
FOR: 5 0.1427016 0.1131514 0.0065681
convergence: 0.006940 0.000000 0.000005016 0.018 0.038 0.474
MOM 0.480682160741707776E-11 ( 27.0000000003111644 27.0000000003159712 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.003116 0.003116
TR1 -6945.800709 1821.316157 -96.245819 -7198.629640 -2203.546751
0.000000 3015.163842 7.881355 -566.669418 0.000000 -6945.800661
-6945.800612 0.000000
EXC 0.000000 -3359.048920 -3314.540967 -3346.098212 -3350.378019
-3351.816625
TOT: 19241.0 -6945.8007 -6901.2927
DFT: 19241.0 -6901.2927 -6945.8007 -6932.8500 -6937.1298
-6938.5684
FOR: 1 -0.0827290 0.1725991 0.0026902
FOR: 2 -0.2091326 -0.2643659 0.0037322
FOR: 3 0.0763802 -0.1244747 0.0019512
FOR: 4 0.0465965 0.1184280 0.0011252
FOR: 5 0.1574200 0.1077890 0.0062765
convergence: 0.004407 0.000000 0.000004551 0.053 0.112 0.474
MOM 0.177280412572144996E-11 ( 26.9999999997799591 26.9999999997817319 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000244 0.000244
TR1 -6945.800709 1821.324736 -96.261525 -7198.619607 -2203.546841
0.000000 3015.163842 7.881355 -566.679360 0.000000 -6945.800660
-6945.800611 0.000000
EXC 0.000000 -3359.045247 -3314.537385 -3346.094532 -3350.374322
-3351.812918
TOT: 19550.5 -6945.8007 -6901.2928
DFT: 19550.5 -6901.2928 -6945.8007 -6932.8499 -6937.1297
-6938.5683
FOR: 1 -0.0780891 0.1721412 0.0027088
FOR: 2 -0.2102389 -0.2663398 0.0038301
FOR: 3 0.0776240 -0.1264806 0.0026865
FOR: 4 0.0532079 0.1168524 0.0007021
FOR: 5 0.1585227 0.1094419 0.0060325
convergence: 0.000346 0.000000 0.000000639 0.009 0.019 0.476
MOM 0.244071429733594414E-11 ( 26.9999999998573230 26.9999999998597637 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000060 0.000060
TR1 -6945.800709 1821.325223 -96.266894 -7198.614190 -2203.546856
0.000000 3015.163842 7.881355 -566.684763 0.000000 -6945.800660
-6945.800611 0.000000
EXC 0.000000 -3359.045185 -3314.537301 -3346.094469 -3350.374270
-3351.812866
TOT: 19843.7 -6945.8007 -6901.2928
DFT: 19843.7 -6901.2928 -6945.8007 -6932.8499 -6937.1297
-6938.5683
FOR: 1 -0.0772358 0.1717842 0.0027068
FOR: 2 -0.2091564 -0.2643296 0.0036643
FOR: 3 0.0754134 -0.1259110 0.0025463
FOR: 4 0.0525951 0.1186567 0.0007250
FOR: 5 0.1585507 0.1076390 0.0060989
convergence: 0.000085 0.000000 -0.000000040 0.004 0.009 0.474
ICGRAD: 5 -6945.80066018 0.473569 0.00000000 0.000000 pc
01 0.0415 1.0000 58.2812 0.0014 -0.0145
STEP,FORCE 0.023096 0.473569 -6945.800660
Ion123 1 1 1 -0.05692855 -0.04172062 0.00172933 1.0 1.0 1.0
Ion123 2 2 1 -0.11367831 -0.13585613 0.00129089 1.0 1.0 1.0
Ion123 3 3 1 -0.00443830 -0.14250695 0.00409614 1.0 1.0 1.0
Ion123 4 4 1 0.05636190 -0.04159437 0.00012995 1.0 1.0 1.0
Ion123 5 5 1 -0.00016661 0.05243301 0.00189395 1.0 1.0 1.0
MOM 0.923705556488130242E-12 ( 27.0000000003952394 27.0000000003961631 )
------------------------------------------------------------------
------------------------------------------------------------------
0.543403717538178497E-12
TR1 -6946.625289 1822.020701 -85.201017 -7198.613081 -2203.524752
0.000000 3004.157204 7.881355 -556.525987 0.000000 -6946.625275
-6946.625262 0.000000
EXC 0.000000 -3359.015892 -3314.502076 -3346.066158 -3350.348186
-3351.787488
TOT: 20234.0 -6946.6253 -6902.1115
DFT: 20234.0 -6902.1115 -6946.6253 -6933.6755 -6937.9576
-6939.3969
FOR: 1 -1.7807231 3.9003438 0.1150013
FOR: 2 -3.8716747 -9.9922114 0.2329389
FOR: 3 -2.6791102 -4.7471414 0.0384440
FOR: 4 -0.2968317 9.5134660 0.0523659
FOR: 5 8.6974413 1.8616533 0.1513749
convergence: 0.000000 0.000067 -0.824650765 17.840 0.978 18.241
MOM 0.785149723014910705E-12 ( 27.0000000002779004 27.0000000002786855 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 533.611166 533.611168
TR1 -6946.022836 1821.963358 -89.882853 -7194.274478 -2203.364440
0.000000 3004.157204 7.881355 -560.422442 0.000000 -6946.022819
-6946.022801 0.000000
EXC 0.000000 -3359.128562 -3315.094355 -3346.066158 -3350.348186
-3351.787488
TOT: 20452.9 -6946.0228 -6901.9886
DFT: 20452.9 -6901.9886 -6946.0228 -6932.9604 -6937.2424
-6938.6817
FOR: 1 0.9909099 -3.5073298 -0.0758372
FOR: 2 4.2674611 4.8634083 -0.0581566
FOR: 3 -3.2215190 6.1579771 -0.2978410
FOR: 4 -4.9134108 -2.4515855 0.0662816
FOR: 5 -3.0763116 -2.3101184 -0.0540950
convergence: 754.640150 0.000007 0.602460828 28.098 2.306 12.186
MOM 0.285638179775560275E-11 ( 26.9999999999064002 26.9999999999035438 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 306.271644 306.271630
TR1 -6945.777270 1821.293435 -99.509694 -7184.068823 -2203.532559
0.000000 3004.157204 7.881355 -570.214320 0.000000 -6945.777206
-6945.777143 0.000000
EXC 0.000000 -3358.995446 -3314.722448 -3346.066158 -3350.348186
-3351.787488
TOT: 20637.3 -6945.7772 -6901.5042
DFT: 20637.3 -6901.5042 -6945.7772 -6932.8479 -6937.1299
-6938.5692
FOR: 1 0.9909099 -3.5073298 -0.0758372
FOR: 2 4.2674611 4.8634083 -0.0581566
FOR: 3 -3.2215190 6.1579771 -0.2978410
FOR: 4 -4.9134108 -2.4515855 0.0662816
FOR: 5 -3.0763116 -2.3101184 -0.0540950
convergence: 433.133503 0.000089 0.245658293 0.000 0.000 12.186
MOM 0.118660636871936731E-11 ( 27.0000000001583835 27.0000000001595701 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 29.580578 29.580581
TR1 -6945.777056 1821.744675 -95.554177 -7188.164192 -2203.539678
0.000000 3004.157204 7.881355 -566.111669 0.000000 -6945.777018
-6945.776980 0.000000
EXC 0.000000 -3358.991699 -3314.656431 -3346.066158 -3350.348186
-3351.787488
TOT: 20822.2 -6945.7770 -6901.4418
DFT: 20822.2 -6901.4418 -6945.7770 -6932.8515 -6937.1335
-6938.5728
FOR: 1 0.9909099 -3.5073298 -0.0758372
FOR: 2 4.2674611 4.8634083 -0.0581566
FOR: 3 -3.2215190 6.1579771 -0.2978410
FOR: 4 -4.9134108 -2.4515855 0.0662816
FOR: 5 -3.0763116 -2.3101184 -0.0540950
convergence: 41.833257 0.000050 0.000163163 0.000 0.000 12.186
MOM 0.245492515205114614E-11 ( 27.0000000000575149 27.0000000000599698 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 19.937614 19.937613
TR1 -6945.790606 1821.524424 -95.987124 -7187.657719 -2203.561171
0.000000 3004.157204 7.881355 -566.610187 0.000000 -6945.790562
-6945.790518 0.000000
EXC 0.000000 -3359.008226 -3314.602179 -3346.066158 -3350.348186
-3351.787488
TOT: 21007.0 -6945.7906 -6901.3845
DFT: 21007.0 -6901.3845 -6945.7906 -6932.8485 -6937.1305
-6938.5698
FOR: 1 0.9909099 -3.5073298 -0.0758372
FOR: 2 4.2674611 4.8634083 -0.0581566
FOR: 3 -3.2215190 6.1579771 -0.2978410
FOR: 4 -4.9134108 -2.4515855 0.0662816
FOR: 5 -3.0763116 -2.3101184 -0.0540950
convergence: 28.196043 0.000012 -0.013538066 0.000 0.000 12.186
MOM 0.177635683940025046E-12 ( 26.9999999999920028 26.9999999999921805 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 7.138315 7.138315
TR1 -6945.811229 1821.312554 -96.073641 -7187.555388 -2203.574540
0.000000 3004.157204 7.881355 -566.719764 0.000000 -6945.811181
-6945.811133 0.000000
EXC 0.000000 -3359.035872 -3314.524290 -3346.066158 -3350.348186
-3351.787488
TOT: 21191.4 -6945.8112 -6901.2996
DFT: 21191.4 -6901.2996 -6945.8112 -6932.8415 -6937.1235
-6938.5628
FOR: 1 0.9909099 -3.5073298 -0.0758372
FOR: 2 4.2674611 4.8634083 -0.0581566
FOR: 3 -3.2215190 6.1579771 -0.2978410
FOR: 4 -4.9134108 -2.4515855 0.0662816
FOR: 5 -3.0763116 -2.3101184 -0.0540950
convergence: 10.095102 0.000008 -0.020615012 0.000 0.000 12.186
MOM 0.346744855050928891E-11 ( 27.0000000004128680 27.0000000004163354 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 2.898196 2.898196
TR1 -6945.807820 1821.380986 -94.954816 -7188.748564 -2203.568156
0.000000 3004.157204 7.881355 -565.529576 0.000000 -6945.807779
-6945.807738 0.000000
EXC 0.000000 -3359.035137 -3314.516211 -3346.066158 -3350.348186
-3351.787488
TOT: 21376.1 -6945.8078 -6901.2889
DFT: 21376.1 -6901.2889 -6945.8078 -6932.8388 -6937.1208
-6938.5601
FOR: 1 0.9909099 -3.5073298 -0.0758372
FOR: 2 4.2674611 4.8634083 -0.0581566
FOR: 3 -3.2215190 6.1579771 -0.2978410
FOR: 4 -4.9134108 -2.4515855 0.0662816
FOR: 5 -3.0763116 -2.3101184 -0.0540950
convergence: 4.098668 0.000014 0.003395432 0.000 0.000 12.186
MOM 0.247268872044514865E-11 ( 27.0000000000012719 27.0000000000037446 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.461729 0.461729
TR1 -6945.807686 1821.380354 -95.486174 -7188.224345 -2203.571813
0.000000 3004.157204 7.881355 -566.050001 0.000000 -6945.807643
-6945.807601 0.000000
EXC 0.000000 -3359.006670 -3314.485329 -3346.066158 -3350.348186
-3351.787488
TOT: 21561.0 -6945.8076 -6901.2863
DFT: 21561.0 -6901.2863 -6945.8076 -6932.8671 -6937.1492
-6938.5885
FOR: 1 0.9909099 -3.5073298 -0.0758372
FOR: 2 4.2674611 4.8634083 -0.0581566
FOR: 3 -3.2215190 6.1579771 -0.2978410
FOR: 4 -4.9134108 -2.4515855 0.0662816
FOR: 5 -3.0763116 -2.3101184 -0.0540950
convergence: 0.652983 0.000003 0.000136838 0.000 0.000 12.186
MOM 0.120792265079217032E-11 ( 27.0000000000580691 27.0000000000592770 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.086749 0.086749
TR1 -6945.807675 1821.394381 -95.487531 -7188.223900 -2203.572318
0.000000 3004.157204 7.881355 -566.049930 0.000000 -6945.807632
-6945.807590 0.000000
EXC 0.000000 -3359.002225 -3314.480571 -3346.052301 -3350.335980
-3351.775734
TOT: 21835.2 -6945.8076 -6901.2860
DFT: 21835.2 -6901.2860 -6945.8076 -6932.8577 -6937.1414
-6938.5811
FOR: 1 -0.0354550 0.0018208 0.0010449
FOR: 2 -0.0776764 -0.0578410 0.0011952
FOR: 3 0.1124677 0.0017292 -0.0039119
FOR: 4 0.0495941 -0.1137527 0.0000542
FOR: 5 0.0249392 0.0980092 0.0064104
convergence: 0.122682 0.000000 0.000011081 12.292 55.543 0.221
MOM 0.834887714518117718E-12 ( 26.9999999997144826 26.9999999997136477 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.058583 0.058583
TR1 -6945.807592 1821.417075 -95.458928 -7188.249634 -2203.573281
0.000000 3004.157204 7.881355 -566.023151 0.000000 -6945.807550
-6945.807508 0.000000
EXC 0.000000 -3358.996944 -3314.475049 -3346.046878 -3350.330616
-3351.770419
TOT: 22144.3 -6945.8076 -6901.2857
DFT: 22144.3 -6901.2857 -6945.8076 -6932.8575 -6937.1412
-6938.5810
FOR: 1 -0.0860027 0.0362274 0.0026774
FOR: 2 -0.1221772 -0.1247059 0.0036002
FOR: 3 0.0730340 -0.0134628 -0.0021034
FOR: 4 0.0476858 -0.0409715 0.0006559
FOR: 5 0.0662860 0.1510002 0.0074039
convergence: 0.082848 0.000000 0.000081923 0.148 0.536 0.276
MOM 0.203215222427388653E-11 ( 26.9999999995138893 26.9999999995159214 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.009995 0.009995
TR1 -6945.807570 1821.421229 -95.479333 -7188.221814 -2203.574123
0.000000 3004.157204 7.881355 -566.050106 0.000000 -6945.807527
-6945.807485 0.000000
EXC 0.000000 -3358.995251 -3314.473065 -3346.045085 -3350.328889
-3351.768739
TOT: 22453.4 -6945.8075 -6901.2853
DFT: 22453.4 -6901.2853 -6945.8075 -6932.8574 -6937.1412
-6938.5810
FOR: 1 -0.0945460 0.0489886 0.0028285
FOR: 2 -0.1306870 -0.1613188 0.0043795
FOR: 3 0.0666102 -0.0247640 -0.0020932
FOR: 4 0.0430767 -0.0119809 0.0008996
FOR: 5 0.0964453 0.1659161 0.0077210
convergence: 0.014135 0.000000 0.000022558 0.062 0.197 0.314
MOM 0.340705241796968039E-11 ( 27.0000000000221760 27.0000000000255831 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.002933 0.002933
TR1 -6945.807564 1821.419462 -95.477190 -7188.216916 -2203.574515
0.000000 3004.157204 7.881355 -566.054606 0.000000 -6945.807522
-6945.807479 0.000000
EXC 0.000000 -3358.996411 -3314.474041 -3346.046211 -3350.330063
-3351.769940
TOT: 22763.2 -6945.8075 -6901.2852
DFT: 22763.2 -6901.2852 -6945.8075 -6932.8573 -6937.1412
-6938.5811
FOR: 1 -0.0920429 0.0507089 0.0032772
FOR: 2 -0.1249868 -0.1598737 0.0047304
FOR: 3 0.0571603 -0.0418381 -0.0001579
FOR: 4 0.0614479 -0.0011285 0.0008741
FOR: 5 0.0920504 0.1627674 0.0071776
convergence: 0.004147 0.000000 0.000005830 0.030 0.098 0.310
MOM 0.199307237380708102E-11 ( 27.0000000003112994 27.0000000003132925 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000611 0.000611
TR1 -6945.807560 1821.419826 -95.484660 -7188.203015 -2203.575014
0.000000 3004.157204 7.881355 -566.068004 0.000000 -6945.807517
-6945.807475 0.000000
EXC 0.000000 -3358.996475 -3314.473907 -3346.046227 -3350.330134
-3351.770038
TOT: 23072.7 -6945.8075 -6901.2850
DFT: 23072.7 -6901.2850 -6945.8075 -6932.8573 -6937.1412
-6938.5811
FOR: 1 -0.0879117 0.0495514 0.0032742
FOR: 2 -0.1315437 -0.1627104 0.0044213
FOR: 3 0.0561588 -0.0463225 0.0000836
FOR: 4 0.0671831 0.0043514 0.0008146
FOR: 5 0.0945656 0.1650003 0.0071017
convergence: 0.000864 0.000000 0.000004211 0.013 0.041 0.316
MOM 0.170174985214543995E-11 ( 27.0000000002001244 27.0000000001984226 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000102 0.000102
TR1 -6945.807558 1821.419287 -95.484895 -7188.199954 -2203.575179
0.000000 3004.157204 7.881355 -566.070899 0.000000 -6945.807516
-6945.807474 0.000000
EXC 0.000000 -3358.996872 -3314.474225 -3346.046609 -3350.330539
-3351.770454
TOT: 23380.0 -6945.8075 -6901.2849
DFT: 23380.0 -6901.2849 -6945.8075 -6932.8573 -6937.1412
-6938.5811
FOR: 1 -0.0848916 0.0498389 0.0033352
FOR: 2 -0.1317931 -0.1641692 0.0043969
FOR: 3 0.0546832 -0.0520703 0.0003540
FOR: 4 0.0711361 0.0090806 0.0008075
FOR: 5 0.0971229 0.1625968 0.0070552
convergence: 0.000144 0.000000 0.000001543 0.010 0.031 0.318
MOM 0.112976294985855930E-11 ( 27.0000000002814105 27.0000000002825402 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000044 0.000044
TR1 -6945.807558 1821.419191 -95.487718 -7188.196932 -2203.575223
0.000000 3004.157204 7.881355 -566.073877 0.000000 -6945.807516
-6945.807474 0.000000
EXC 0.000000 -3358.996703 -3314.474043 -3346.046435 -3350.330371
-3351.770287
TOT: 23663.4 -6945.8075 -6901.2849
DFT: 23663.4 -6901.2849 -6945.8075 -6932.8572 -6937.1412
-6938.5811
FOR: 1 -0.0846808 0.0493804 0.0033255
FOR: 2 -0.1313943 -0.1621123 0.0043488
FOR: 3 0.0557713 -0.0494772 0.0002710
FOR: 4 0.0695982 0.0058222 0.0008256
FOR: 5 0.0953446 0.1628144 0.0070697
convergence: 0.000062 0.000000 0.000000042 0.005 0.017 0.315
cubfit_2pt: -6945.80066018 0.009220 -6945.80751581 0.004646 :: -6945.8006
-0.0092 0.0023 0.0000 -6945.8007 -0.0092 0.0025 -0.0002 12 2.0157
-0.0093
ICGRAD: 6 -6945.80066018 0.473569 -6945.80751581 0.315072 c-
12 0.0415 2.0157 58.2812 0.0000 0.0000
STEP,FORCE 0.023459 0.315072 -6945.807516
Ion123 1 1 1 -0.05704121 -0.04150660 0.00173621 1.0 1.0 1.0
Ion123 2 2 1 -0.11386463 -0.13639178 0.00130486 1.0 1.0 1.0
Ion123 3 3 1 -0.00458370 -0.14275905 0.00409697 1.0 1.0 1.0
Ion123 4 4 1 0.05632801 -0.04109121 0.00013319 1.0 1.0 1.0
Ion123 5 5 1 0.00031083 0.05252262 0.00190439 1.0 1.0 1.0
MOM 0.484234874420508277E-11 ( 27.0000000000905942 27.0000000000857519 )
------------------------------------------------------------------
------------------------------------------------------------------
0.542381583862534512E-12
TR1 -6946.654446 1822.159168 -84.371163 -7188.186709 -2203.553187
0.000000 2993.103177 7.881355 -555.899059 0.000000 -6946.654434
-6946.654423 0.000000
EXC 0.000000 -3358.967410 -3314.438839 -3346.018017 -3350.304148
-3351.744768
TOT: 24053.5 -6946.6544 -6902.1259
DFT: 24053.5 -6902.1259 -6946.6544 -6933.7050 -6937.9912
-6939.4318
FOR: 1 -1.8212585 3.8510213 0.1177868
FOR: 2 -3.8494398 -10.0492002 0.2385004
FOR: 3 -2.7428564 -4.7548244 0.0380516
FOR: 4 -0.2899816 9.5627154 0.0545662
FOR: 5 8.7697857 1.9480059 0.1559085
convergence: 0.000000 0.000057 -0.846949371 18.139 0.989 18.342
MOM 0.362376795237651095E-12 ( 27.0000000000827924 27.0000000000831548 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 551.204064 551.204063
TR1 -6946.032772 1822.088679 -89.114111 -7183.805000 -2203.388186
0.000000 2993.103177 7.881355 -559.824089 0.000000 -6946.032757
-6946.032743 0.000000
EXC 0.000000 -3359.087130 -3315.045902 -3346.018017 -3350.304148
-3351.744768
TOT: 24272.2 -6946.0328 -6901.9915
DFT: 24272.2 -6901.9915 -6946.0328 -6932.9636 -6937.2498
-6938.6904
FOR: 1 1.0453908 -3.7453753 -0.0757751
FOR: 2 4.4373356 5.1116234 -0.0580029
FOR: 3 -3.3023287 6.3325995 -0.3026805
FOR: 4 -4.9091783 -2.6952107 0.0644857
FOR: 5 -3.2679911 -2.1940915 -0.0520156
convergence: 779.520262 0.000006 0.621680443 28.664 2.274 12.606
MOM 0.266098254542157520E-11 ( 26.9999999997687432 26.9999999997660822 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 316.149374 316.149372
TR1 -6945.778421 1821.366856 -98.814197 -7173.526399 -2203.558048
0.000000 2993.103177 7.881355 -569.678397 0.000000 -6945.778367
-6945.778312 0.000000
EXC 0.000000 -3358.956823 -3314.673712 -3346.018017 -3350.304148
-3351.744768
TOT: 24456.5 -6945.7784 -6901.4953
DFT: 24456.5 -6901.4953 -6945.7784 -6932.8396 -6937.1257
-6938.5663
FOR: 1 1.0453908 -3.7453753 -0.0757751
FOR: 2 4.4373356 5.1116234 -0.0580029
FOR: 3 -3.3023287 6.3325995 -0.3026805
FOR: 4 -4.9091783 -2.6952107 0.0644857
FOR: 5 -3.2679911 -2.1940915 -0.0520156
convergence: 447.102731 0.000076 0.254430237 0.000 0.000 12.606
MOM 0.229860575018392410E-11 ( 26.9999999999449294 26.9999999999426308 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 30.578107 30.578107
TR1 -6945.778574 1821.860324 -94.806451 -7177.674427 -2203.566096
0.000000 2993.103177 7.881355 -565.522518 0.000000 -6945.778542
-6945.778509 0.000000
EXC 0.000000 -3358.948491 -3314.601970 -3346.018017 -3350.304148
-3351.744768
TOT: 24640.9 -6945.7785 -6901.4320
DFT: 24640.9 -6901.4320 -6945.7785 -6932.8481 -6937.1342
-6938.5748
FOR: 1 1.0453908 -3.7453753 -0.0757751
FOR: 2 4.4373356 5.1116234 -0.0580029
FOR: 3 -3.3023287 6.3325995 -0.3026805
FOR: 4 -4.9091783 -2.6952107 0.0644857
FOR: 5 -3.2679911 -2.1940915 -0.0520156
convergence: 43.243973 0.000042 -0.000196464 0.000 0.000 12.606
MOM 0.863309423948521726E-12 ( 27.0000000000197709 27.0000000000189075 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 20.678405 20.678405
TR1 -6945.792608 1821.633481 -95.214857 -7177.191891 -2203.587901
0.000000 2993.103177 7.881355 -565.997270 0.000000 -6945.792569
-6945.792531 0.000000
EXC 0.000000 -3358.965465 -3314.546992 -3346.018017 -3350.304148
-3351.744768
TOT: 24825.6 -6945.7926 -6901.3741
DFT: 24825.6 -6901.3741 -6945.7926 -6932.8451 -6937.1313
-6938.5719
FOR: 1 1.0453908 -3.7453753 -0.0757751
FOR: 2 4.4373356 5.1116234 -0.0580029
FOR: 3 -3.3023287 6.3325995 -0.3026805
FOR: 4 -4.9091783 -2.6952107 0.0644857
FOR: 5 -3.2679911 -2.1940915 -0.0520156
convergence: 29.243680 0.000010 -0.014022396 0.000 0.000 12.606
MOM 0.181188397618825547E-12 ( 26.9999999996370939 26.9999999996369127 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 7.364117 7.364117
TR1 -6945.813821 1821.404741 -95.328641 -7177.055703 -2203.602013
0.000000 2993.103177 7.881355 -566.140554 0.000000 -6945.813780
-6945.813738 0.000000
EXC 0.000000 -3358.993543 -3314.467729 -3346.018017 -3350.304148
-3351.744768
TOT: 25010.2 -6945.8138 -6901.2880
DFT: 25010.2 -6901.2880 -6945.8138 -6932.8383 -6937.1244
-6938.5650
FOR: 1 1.0453908 -3.7453753 -0.0757751
FOR: 2 4.4373356 5.1116234 -0.0580029
FOR: 3 -3.3023287 6.3325995 -0.3026805
FOR: 4 -4.9091783 -2.6952107 0.0644857
FOR: 5 -3.2679911 -2.1940915 -0.0520156
convergence: 10.414434 0.000007 -0.021206628 0.000 0.000 12.606
MOM 0.941469124882132746E-12 ( 27.0000000003120846 27.0000000003111431 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 3.086200 3.086200
TR1 -6945.810170 1821.481817 -94.196097 -7178.261960 -2203.595842
0.000000 2993.103177 7.881355 -564.936828 0.000000 -6945.810134
-6945.810098 0.000000
EXC 0.000000 -3358.991665 -3314.458242 -3346.018017 -3350.304148
-3351.744768
TOT: 25195.0 -6945.8101 -6901.2767
DFT: 25195.0 -6901.2767 -6945.8101 -6932.8365 -6937.1226
-6938.5632
FOR: 1 1.0453908 -3.7453753 -0.0757751
FOR: 2 4.4373356 5.1116234 -0.0580029
FOR: 3 -3.3023287 6.3325995 -0.3026805
FOR: 4 -4.9091783 -2.6952107 0.0644857
FOR: 5 -3.2679911 -2.1940915 -0.0520156
convergence: 4.364547 0.000012 0.003639623 0.000 0.000 12.606
MOM 0.351718654201249592E-12 ( 26.9999999999844569 26.9999999999848086 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.465193 0.465193
TR1 -6945.810021 1821.481687 -94.720457 -7177.745232 -2203.599490
0.000000 2993.103177 7.881355 -565.449757 0.000000 -6945.809984
-6945.809947 0.000000
EXC 0.000000 -3358.962966 -3314.427083 -3346.018017 -3350.304148
-3351.744768
TOT: 25379.7 -6945.8100 -6901.2741
DFT: 25379.7 -6901.2741 -6945.8100 -6932.8650 -6937.1512
-6938.5918
FOR: 1 1.0453908 -3.7453753 -0.0757751
FOR: 2 4.4373356 5.1116234 -0.0580029
FOR: 3 -3.3023287 6.3325995 -0.3026805
FOR: 4 -4.9091783 -2.6952107 0.0644857
FOR: 5 -3.2679911 -2.1940915 -0.0520156
convergence: 0.657883 0.000002 0.000151228 0.000 0.000 12.606
MOM 0.973443547991337255E-12 ( 27.0000000003150156 27.0000000003159890 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.088023 0.088023
TR1 -6945.809996 1821.495590 -94.725041 -7177.741369 -2203.600024
0.000000 2993.103177 7.881355 -565.453061 0.000000 -6945.809959
-6945.809922 0.000000
EXC 0.000000 -3358.958425 -3314.422223 -3346.008928 -3350.296740
-3351.737812
TOT: 25654.0 -6945.8100 -6901.2738
DFT: 25654.0 -6901.2738 -6945.8100 -6932.8605 -6937.1483
-6938.5893
FOR: 1 -0.0394079 -0.1150309 0.0018916
FOR: 2 -0.0041837 0.0377072 0.0018634
FOR: 3 0.0946035 0.0767141 -0.0057704
FOR: 4 0.0702353 -0.2365282 -0.0006306
FOR: 5 -0.0449116 0.1598950 0.0083138
convergence: 0.124484 0.000000 0.000024586 12.545 36.270 0.346
MOM 0.124700250125897583E-11 ( 27.0000000002185914 27.0000000002173444 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.060430 0.060430
TR1 -6945.809911 1821.518688 -94.694580 -7177.768763 -2203.601003
0.000000 2993.103177 7.881355 -565.424603 0.000000 -6945.809874
-6945.809837 0.000000
EXC 0.000000 -3358.953141 -3314.416691 -3346.003498 -3350.291372
-3351.732492
TOT: 25962.9 -6945.8099 -6901.2734
DFT: 25962.9 -6901.2734 -6945.8099 -6932.8602 -6937.1481
-6938.5892
FOR: 1 -0.0908096 -0.0794594 0.0034521
FOR: 2 -0.0495472 -0.0299018 0.0042540
FOR: 3 0.0533133 0.0597184 -0.0039382
FOR: 4 0.0694376 -0.1610899 0.0002318
FOR: 5 -0.0027236 0.2140468 0.0092506
convergence: 0.085461 0.000000 0.000085113 0.151 0.477 0.318
MOM 0.852651282912120223E-12 ( 26.9999999996916138 26.9999999996907611 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.009931 0.009931
TR1 -6945.809893 1821.523004 -94.716865 -7177.738998 -2203.601868
0.000000 2993.103177 7.881355 -565.453486 0.000000 -6945.809856
-6945.809819 0.000000
EXC 0.000000 -3358.951350 -3314.414604 -3346.001604 -3350.289545
-3351.730714
TOT: 26271.5 -6945.8099 -6901.2731
DFT: 26271.5 -6901.2731 -6945.8099 -6932.8601 -6937.1481
-6938.5892
FOR: 1 -0.0992139 -0.0668271 0.0036278
FOR: 2 -0.0584340 -0.0666501 0.0050580
FOR: 3 0.0472243 0.0487329 -0.0040444
FOR: 4 0.0644366 -0.1324533 0.0006381
FOR: 5 0.0274571 0.2291423 0.0095186
convergence: 0.014044 0.000000 0.000017755 0.062 0.193 0.319
MOM 0.270006239588838071E-12 ( 27.0000000004794209 27.0000000004791509 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.002981 0.002981
TR1 -6945.809887 1821.521349 -94.714609 -7177.734159 -2203.602263
0.000000 2993.103177 7.881355 -565.457923 0.000000 -6945.809851
-6945.809814 0.000000
EXC 0.000000 -3358.952514 -3314.415580 -3346.002732 -3350.290722
-3351.731917
TOT: 26580.6 -6945.8099 -6901.2729
DFT: 26580.6 -6901.2729 -6945.8099 -6932.8601 -6937.1481
-6938.5893
FOR: 1 -0.0966476 -0.0646943 0.0040682
FOR: 2 -0.0525521 -0.0653082 0.0054611
FOR: 3 0.0378873 0.0310028 -0.0021507
FOR: 4 0.0832047 -0.1210504 0.0006128
FOR: 5 0.0235471 0.2260728 0.0089084
convergence: 0.004216 0.000000 0.000005515 0.031 0.100 0.310
MOM 0.135358391162299085E-11 ( 27.0000000002592699 27.0000000002579164 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000600 0.000600
TR1 -6945.809884 1821.521736 -94.722465 -7177.719861 -2203.602762
0.000000 2993.103177 7.881355 -565.471719 0.000000 -6945.809847
-6945.809811 0.000000
EXC 0.000000 -3358.952594 -3314.415462 -3346.002764 -3350.290809
-3351.732032
TOT: 26889.6 -6945.8098 -6901.2727
DFT: 26889.6 -6901.2727 -6945.8098 -6932.8600 -6937.1481
-6938.5893
FOR: 1 -0.0922625 -0.0659278 0.0040964
FOR: 2 -0.0588488 -0.0671959 0.0051328
FOR: 3 0.0369395 0.0266762 -0.0019032
FOR: 4 0.0891388 -0.1160997 0.0005266
FOR: 5 0.0253653 0.2282548 0.0087633
convergence: 0.000849 0.000000 0.000003135 0.012 0.039 0.312
MOM 0.877520278663723730E-12 ( 26.9999999995877644 26.9999999995886419 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000108 0.000108
TR1 -6945.809884 1821.521192 -94.722667 -7177.716776 -2203.602931
0.000000 2993.103177 7.881355 -565.474636 0.000000 -6945.809847
-6945.809810 0.000000
EXC 0.000000 -3358.953000 -3314.415787 -3346.003154 -3350.291223
-3351.732457
TOT: 27197.3 -6945.8098 -6901.2726
DFT: 27197.3 -6901.2726 -6945.8098 -6932.8600 -6937.1481
-6938.5893
FOR: 1 -0.0891057 -0.0654964 0.0041651
FOR: 2 -0.0590765 -0.0687032 0.0051079
FOR: 3 0.0355027 0.0207580 -0.0016409
FOR: 4 0.0931769 -0.1111712 0.0004983
FOR: 5 0.0280380 0.2257337 0.0086939
convergence: 0.000152 0.000000 0.000000458 0.010 0.033 0.308
MOM 0.216715534406830557E-12 ( 27.0000000003195666 27.0000000003197833 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000048 0.000048
TR1 -6945.809884 1821.521067 -94.725419 -7177.713913 -2203.602968
0.000000 2993.103177 7.881355 -565.477462 0.000000 -6945.809847
-6945.809811 0.000000
EXC 0.000000 -3358.952828 -3314.415605 -3346.002978 -3350.291051
-3351.732286
TOT: 27479.1 -6945.8098 -6901.2726
DFT: 27479.1 -6901.2726 -6945.8098 -6932.8600 -6937.1481
-6938.5893
FOR: 1 -0.0890043 -0.0659216 0.0041560
FOR: 2 -0.0586135 -0.0667733 0.0050958
FOR: 3 0.0366175 0.0234114 -0.0017304
FOR: 4 0.0915216 -0.1144964 0.0005147
FOR: 5 0.0263761 0.2258869 0.0086971
convergence: 0.000068 0.000000 -0.000000225 0.005 0.017 0.309
ICGRAD: 7 -6945.80984719 0.308835 0.00000000 0.000000 pc
01 0.0566 1.0000 67.3879 0.0114 0.0122
STEP,FORCE 0.018933 0.308835 -6945.809847
Ion123 1 1 1 -0.05728503 -0.04159759 0.00174898 1.0 1.0 1.0
Ion123 2 2 1 -0.11405898 -0.13671059 0.00132217 1.0 1.0 1.0
Ion123 3 3 1 -0.00454115 -0.14277978 0.00409276 1.0 1.0 1.0
Ion123 4 4 1 0.05653362 -0.04120965 0.00013549 1.0 1.0 1.0
Ion123 5 5 1 0.00051684 0.05308228 0.00192991 1.0 1.0 1.0
MOM 0.905941988094127737E-12 ( 26.9999999995481907 26.9999999995490967 )
------------------------------------------------------------------
------------------------------------------------------------------
0.543646996116676715E-12
TR1 -6946.383818 1820.691658 -77.928942 -7177.703440 -2203.586735
0.000000 2976.447488 7.881355 -549.422309 0.000000 -6946.383730
-6946.383642 0.000000
EXC 0.000000 -3358.929165 -3314.382193 -3345.980811 -3350.272652
-3351.715062
TOT: 27869.5 -6946.3837 -6901.8368
DFT: 27869.5 -6901.8368 -6946.3837 -6933.4354 -6937.7272
-6939.1696
FOR: 1 -4.0454597 -2.0800138 0.2094114
FOR: 2 -4.1096747 -6.0229893 0.2743369
FOR: 3 0.9769015 -0.6575306 -0.0341198
FOR: 4 4.0421250 -2.4077559 0.0432275
FOR: 5 3.8417700 10.9942147 0.3983995
convergence: 0.000000 0.000105 -0.573831468 14.987 0.981 15.274
MOM 0.241584530158434063E-12 ( 27.0000000001683098 27.0000000001685514 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 381.732540 381.732541
TR1 -6945.954086 1821.226419 -84.728422 -7171.107760 -2203.499115
0.000000 2976.447488 7.881355 -555.675922 0.000000 -6945.954020
-6945.953954 0.000000
EXC 0.000000 -3358.898586 -3314.725153 -3345.980811 -3350.272652
-3351.715062
TOT: 28088.3 -6945.9540 -6901.7806
DFT: 28088.3 -6901.7806 -6945.9540 -6933.0362 -6937.3281
-6938.7705
FOR: 1 4.3352337 0.4296201 -0.1605322
FOR: 2 4.5480509 2.3655207 -0.0583304
FOR: 3 -5.2746131 3.5733521 -0.2148331
FOR: 4 -7.6483091 4.7494873 0.0511712
FOR: 5 -0.7602074 -8.5179117 -0.2205806
convergence: 539.851336 0.000045 0.429688182 29.484 1.903 15.497
MOM 0.314415160573844332E-11 ( 27.0000000000408917 27.0000000000377476 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 202.718219 202.718219
TR1 -6945.771345 1821.828406 -96.387206 -7159.058182 -2203.645365
0.000000 2976.447488 7.881355 -567.396563 0.000000 -6945.771306
-6945.771268 0.000000
EXC 0.000000 -3358.646355 -3314.310280 -3345.980811 -3350.272652
-3351.715062
TOT: 28272.5 -6945.7713 -6901.4352
DFT: 28272.5 -6901.4352 -6945.7713 -6933.1058 -6937.3976
-6938.8400
FOR: 1 4.3352337 0.4296201 -0.1605322
FOR: 2 4.5480509 2.3655207 -0.0583304
FOR: 3 -5.2746131 3.5733521 -0.2148331
FOR: 4 -7.6483091 4.7494873 0.0511712
FOR: 5 -0.7602074 -8.5179117 -0.2205806
convergence: 286.686854 0.000055 0.182686208 0.000 0.000 15.497
MOM 0.785149723014910705E-12 ( 27.0000000002991420 27.0000000002999272 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 27.039054 27.039054
TR1 -6945.786596 1821.937282 -95.007442 -7160.382837 -2203.662840
0.000000 2976.447488 7.881355 -566.069689 0.000000 -6945.786560
-6945.786524 0.000000
EXC 0.000000 -3358.703761 -3314.289938 -3345.980811 -3350.272652
-3351.715062
TOT: 28457.2 -6945.7866 -6901.3727
DFT: 28457.2 -6901.3727 -6945.7866 -6933.0636 -6937.3555
-6938.7979
FOR: 1 4.3352337 0.4296201 -0.1605322
FOR: 2 4.5480509 2.3655207 -0.0583304
FOR: 3 -5.2746131 3.5733521 -0.2148331
FOR: 4 -7.6483091 4.7494873 0.0511712
FOR: 5 -0.7602074 -8.5179117 -0.2205806
convergence: 38.238997 0.000006 -0.015256524 0.000 0.000 15.497
MOM 0.710542735760100186E-12 ( 26.9999999996714628 26.9999999996707523 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 11.173502 11.173502
TR1 -6945.809192 1821.716300 -95.435908 -7159.849535 -2203.679827
0.000000 2976.447488 7.881355 -566.608606 0.000000 -6945.809159
-6945.809126 0.000000
EXC 0.000000 -3358.780400 -3314.276586 -3345.980811 -3350.272652
-3351.715062
TOT: 28641.9 -6945.8092 -6901.3053
DFT: 28641.9 -6901.3053 -6945.8092 -6933.0096 -6937.3014
-6938.7438
FOR: 1 4.3352337 0.4296201 -0.1605322
FOR: 2 4.5480509 2.3655207 -0.0583304
FOR: 3 -5.2746131 3.5733521 -0.2148331
FOR: 4 -7.6483091 4.7494873 0.0511712
FOR: 5 -0.7602074 -8.5179117 -0.2205806
convergence: 15.801718 0.000006 -0.022602043 0.000 0.000 15.497
MOM 0.262545540863357019E-11 ( 27.0000000003866312 27.0000000003840057 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 4.581290 4.581291
TR1 -6945.813206 1821.532794 -94.235800 -7161.109759 -2203.665087
0.000000 2976.447488 7.881355 -565.367128 0.000000 -6945.813169
-6945.813132 0.000000
EXC 0.000000 -3358.862806 -3314.309250 -3345.980811 -3350.272652
-3351.715062
TOT: 28826.3 -6945.8132 -6901.2596
DFT: 28826.3 -6901.2596 -6945.8132 -6932.9312 -6937.2230
-6938.6654
FOR: 1 4.3352337 0.4296201 -0.1605322
FOR: 2 4.5480509 2.3655207 -0.0583304
FOR: 3 -5.2746131 3.5733521 -0.2148331
FOR: 4 -7.6483091 4.7494873 0.0511712
FOR: 5 -0.7602074 -8.5179117 -0.2205806
convergence: 6.478923 0.000009 -0.004005349 0.000 0.000 15.497
MOM 0.749622586226905696E-12 ( 26.9999999995747331 26.9999999995754827 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 1.372557 1.372557
TR1 -6945.813254 1821.381951 -92.532186 -7162.903300 -2203.649518
0.000000 2976.447488 7.881355 -563.589198 0.000000 -6945.813214
-6945.813174 0.000000
EXC 0.000000 -3358.899350 -3314.338612 -3345.980811 -3350.272652
-3351.715062
TOT: 29011.2 -6945.8132 -6901.2525
DFT: 29011.2 -6901.2525 -6945.8132 -6932.8947 -6937.1865
-6938.6289
FOR: 1 4.3352337 0.4296201 -0.1605322
FOR: 2 4.5480509 2.3655207 -0.0583304
FOR: 3 -5.2746131 3.5733521 -0.2148331
FOR: 4 -7.6483091 4.7494873 0.0511712
FOR: 5 -0.7602074 -8.5179117 -0.2205806
convergence: 1.941088 0.000005 -0.000042759 0.000 0.000 15.497
MOM 0.586197757002082653E-12 ( 27.0000000001633431 27.0000000001639293 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.514703 0.514703
TR1 -6945.812859 1821.471423 -93.506227 -7161.963648 -2203.656203
0.000000 2976.447488 7.881355 -564.521775 0.000000 -6945.812821
-6945.812784 0.000000
EXC 0.000000 -3358.842698 -3314.280132 -3345.980811 -3350.272652
-3351.715062
TOT: 29196.1 -6945.8128 -6901.2503
DFT: 29196.1 -6901.2503 -6945.8128 -6932.9509 -6937.2428
-6938.6852
FOR: 1 4.3352337 0.4296201 -0.1605322
FOR: 2 4.5480509 2.3655207 -0.0583304
FOR: 3 -5.2746131 3.5733521 -0.2148331
FOR: 4 -7.6483091 4.7494873 0.0511712
FOR: 5 -0.7602074 -8.5179117 -0.2205806
convergence: 0.727901 0.000005 0.000390516 0.000 0.000 15.497
MOM 0.374456021745572798E-11 ( 26.9999999995369855 26.9999999995332409 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.052959 0.052959
TR1 -6945.812846 1821.535751 -93.621902 -7161.865391 -2203.657702
0.000000 2976.447488 7.881355 -564.618520 0.000000 -6945.812808
-6945.812771 0.000000
EXC 0.000000 -3358.823060 -3314.260331 -3345.874458 -3350.169381
-3351.612712
TOT: 29470.8 -6945.8128 -6901.2501
DFT: 29470.8 -6901.2501 -6945.8128 -6932.8642 -6937.1591
-6938.6025
FOR: 1 0.0881977 0.0082176 0.0011282
FOR: 2 0.0567709 0.0036529 0.0046444
FOR: 3 0.0026793 0.0693081 -0.0053636
FOR: 4 -0.0483368 -0.0416327 0.0001915
FOR: 5 0.0037287 -0.0547014 0.0043348
convergence: 0.074896 0.000000 0.000012761 15.399 101.454 0.152
MOM 0.923705556488130242E-12 ( 27.0000000002736620 27.0000000002727383 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.023786 0.023786
TR1 -6945.812819 1821.568269 -93.670200 -7161.816554 -2203.659535
0.000000 2976.447488 7.881355 -564.665498 0.000000 -6945.812781
-6945.812744 0.000000
EXC 0.000000 -3358.811908 -3314.249011 -3345.863165 -3350.158097
-3351.601495
TOT: 29779.6 -6945.8128 -6901.2499
DFT: 29779.6 -6901.2499 -6945.8128 -6932.8640 -6937.1590
-6938.6024
FOR: 1 0.0460114 0.0114206 0.0024902
FOR: 2 0.0100797 -0.0315044 0.0057829
FOR: 3 -0.0122940 0.0736959 -0.0039898
FOR: 4 -0.0583404 -0.0255234 0.0017770
FOR: 5 0.0057375 -0.0114303 0.0061618
convergence: 0.033639 0.000000 0.000027090 0.088 0.762 0.115
MOM 0.106581410364015028E-13 ( 27.0000000000554046 27.0000000000553939 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.007751 0.007751
TR1 -6945.812810 1821.568625 -93.698289 -7161.773173 -2203.661037
0.000000 2976.447488 7.881355 -564.707367 0.000000 -6945.812773
-6945.812735 0.000000
EXC 0.000000 -3358.810512 -3314.247147 -3345.861623 -3350.156646
-3351.600140
TOT: 30088.5 -6945.8128 -6901.2494
DFT: 30088.5 -6901.2494 -6945.8128 -6932.8639 -6937.1589
-6938.6024
FOR: 1 0.0362672 0.0060500 0.0027735
FOR: 2 -0.0004788 -0.0465607 0.0056447
FOR: 3 -0.0085028 0.0631325 -0.0032874
FOR: 4 -0.0487537 -0.0200574 0.0022026
FOR: 5 0.0135878 -0.0067423 0.0062646
convergence: 0.010962 0.000000 0.000008702 0.028 0.273 0.103
MOM 0.760280727263307199E-12 ( 27.0000000000921752 27.0000000000929354 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.002843 0.002843
TR1 -6945.812805 1821.561429 -93.659984 -7161.805066 -2203.661041
0.000000 2976.447488 7.881355 -564.675465 0.000000 -6945.812767
-6945.812730 0.000000
EXC 0.000000 -3358.813674 -3314.250168 -3345.864764 -3350.159830
-3351.603346
TOT: 30397.9 -6945.8128 -6901.2493
DFT: 30397.9 -6901.2493 -6945.8128 -6932.8639 -6937.1589
-6938.6024
FOR: 1 0.0218024 0.0034623 0.0036144
FOR: 2 -0.0050910 -0.0472976 0.0062436
FOR: 3 -0.0061046 0.0532548 -0.0027200
FOR: 4 -0.0323796 -0.0228483 0.0027146
FOR: 5 0.0179817 0.0120502 0.0073630
convergence: 0.004020 0.000000 0.000005541 0.032 0.357 0.088
MOM 0.193978166862507351E-11 ( 26.9999999998200728 26.9999999998181330 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000554 0.000554
TR1 -6945.812804 1821.556298 -93.654534 -7161.802910 -2203.661307
0.000000 2976.447488 7.881355 -564.677354 0.000000 -6945.812767
-6945.812729 0.000000
EXC 0.000000 -3358.816008 -3314.252306 -3345.867066 -3350.162186
-3351.605729
TOT: 30707.2 -6945.8128 -6901.2491
DFT: 30707.2 -6901.2491 -6945.8128 -6932.8638 -6937.1589
-6938.6025
FOR: 1 0.0267565 0.0028876 0.0035833
FOR: 2 -0.0041054 -0.0426363 0.0059805
FOR: 3 -0.0047458 0.0483243 -0.0028845
FOR: 4 -0.0276134 -0.0242351 0.0023024
FOR: 5 0.0161902 0.0120166 0.0070472
convergence: 0.000783 0.000000 0.000000459 0.010 0.123 0.082
MOM 0.138555833473219536E-12 ( 26.9999999998319709 26.9999999998318323 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000141 0.000141
TR1 -6945.812804 1821.554277 -93.652896 -7161.800705 -2203.661563
0.000000 2976.447488 7.881355 -564.679303 0.000000 -6945.812767
-6945.812729 0.000000
EXC 0.000000 -3358.816367 -3314.252561 -3345.867400 -3350.162549
-3351.606110
TOT: 31015.1 -6945.8128 -6901.2490
DFT: 31015.1 -6901.2490 -6945.8128 -6932.8638 -6937.1589
-6938.6025
FOR: 1 0.0228471 0.0012386 0.0038076
FOR: 2 -0.0065906 -0.0469800 0.0061619
FOR: 3 -0.0036017 0.0462591 -0.0028634
FOR: 4 -0.0228381 -0.0255931 0.0023152
FOR: 5 0.0197984 0.0204425 0.0073621
convergence: 0.000199 0.000000 0.000000132 0.013 0.150 0.084
MOM 0.401456645704456605E-12 ( 27.0000000001515446 27.0000000001511431 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000019 0.000019
TR1 -6945.812804 1821.555296 -93.659425 -7161.795068 -2203.661626
0.000000 2976.447488 7.881355 -564.684877 0.000000 -6945.812767
-6945.812729 0.000000
EXC 0.000000 -3358.815530 -3314.251736 -3345.866561 -3350.161706
-3351.605268
TOT: 31297.8 -6945.8128 -6901.2490
DFT: 31297.8 -6901.2490 -6945.8128 -6932.8638 -6937.1589
-6938.6025
FOR: 1 0.0234780 0.0014946 0.0037673
FOR: 2 -0.0063833 -0.0468811 0.0061652
FOR: 3 -0.0041852 0.0477830 -0.0028112
FOR: 4 -0.0251519 -0.0246409 0.0024219
FOR: 5 0.0191843 0.0186661 0.0073263
convergence: 0.000027 0.000000 -0.000000037 0.004 0.043 0.085
cubfit_2pt: -6945.80984719 0.005425 -6945.81276667 0.000519 :: -6945.8098
-0.0054 0.0025 0.0000 -6945.8098 -0.0054 0.0026 -0.0001 12 1.1058
-0.0030
ICGRAD: 8 -6945.81276667 0.084668 0.00000000 0.000000 pc
12 0.0566 1.0000 72.1680 0.0000 0.0000
STEP,FORCE 0.004762 0.084668 -6945.812767
Ion123 1 1 1 -0.05722846 -0.04159361 0.00175861 1.0 1.0 1.0
Ion123 2 2 1 -0.11407307 -0.13681957 0.00133795 1.0 1.0 1.0
Ion123 3 3 1 -0.00455123 -0.14266700 0.00408555 1.0 1.0 1.0
Ion123 4 4 1 0.05647329 -0.04126717 0.00014170 1.0 1.0 1.0
Ion123 5 5 1 0.00056106 0.05312353 0.00194864 1.0 1.0 1.0
MOM 0.195399252334027551E-12 ( 26.9999999996683222 26.9999999996685176 )
------------------------------------------------------------------
------------------------------------------------------------------
0.541436611780057847E-12
TR1 -6945.841723 1821.678699 -94.772576 -7161.784101 -2203.661157
0.000000 2977.552806 7.881355 -565.830552 0.000000 -6945.841686
-6945.841649 0.000000
EXC 0.000000 -3358.813915 -3314.250187 -3345.864817 -3350.159881
-3351.603430
TOT: 31688.6 -6945.8417 -6901.2780
DFT: 31688.6 -6901.2780 -6945.8417 -6932.8926 -6937.1877
-6938.6312
FOR: 1 1.1343897 0.0113226 0.1572049
FOR: 2 -0.3044154 -1.9885689 0.2506606
FOR: 3 -0.1414751 2.0636357 -0.0986638
FOR: 4 -1.0816088 -1.0766514 0.1081359
FOR: 5 0.7869775 0.7977483 0.3100230
convergence: 0.000000 0.000001 -0.028919820 3.576 0.977 3.661
MOM 0.611066752753686160E-12 ( 26.9999999998960689 26.9999999998954578 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 19.598816 19.598814
TR1 -6945.823748 1821.735828 -94.437179 -7162.142700 -2203.648954
0.000000 2977.552806 7.881355 -565.466179 0.000000 -6945.823710
-6945.823673 0.000000
EXC 0.000000 -3358.824765 -3314.315546 -3345.864817 -3350.159881
-3351.603430
TOT: 31907.3 -6945.8237 -6901.3145
DFT: 31907.3 -6901.3145 -6945.8237 -6932.8638 -6937.1588
-6938.6024
FOR: 1 0.3422887 -0.4839901 -0.1203930
FOR: 2 3.0341131 1.5627932 -0.0403540
FOR: 3 -4.4219295 0.8214381 -0.1401803
FOR: 4 -2.7266890 3.5895647 -0.0180212
FOR: 5 0.4454251 -3.2084429 -0.1635417
convergence: 27.716910 0.000001 0.017976049 9.249 1.164 7.944
MOM 0.139266376208979636E-11 ( 27.0000000002096279 27.0000000002110205 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 11.867717 11.867718
TR1 -6945.812309 1821.543822 -93.232231 -7163.344076 -2203.649154
0.000000 2977.552806 7.881355 -564.253162 0.000000 -6945.812270
-6945.812231 0.000000
EXC 0.000000 -3358.860164 -3314.319967 -3345.864817 -3350.159881
-3351.603430
TOT: 32091.8 -6945.8123 -6901.2721
DFT: 32091.8 -6901.2721 -6945.8123 -6932.8169 -6937.1120
-6938.5555
FOR: 1 0.3422887 -0.4839901 -0.1203930
FOR: 2 3.0341131 1.5627932 -0.0403540
FOR: 3 -4.4219295 0.8214381 -0.1401803
FOR: 4 -2.7266890 3.5895647 -0.0180212
FOR: 5 0.4454251 -3.2084429 -0.1635417
convergence: 16.783487 0.000003 0.011441545 0.000 0.000 7.944
MOM 0.185806925401266199E-11 ( 26.9999999997030962 26.9999999997049542 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 1.148214 1.148215
TR1 -6945.812228 1821.524994 -93.556284 -7163.020833 -2203.653150
0.000000 2977.552806 7.881355 -564.572330 0.000000 -6945.812190
-6945.812152 0.000000
EXC 0.000000 -3358.843608 -3314.295672 -3345.864817 -3350.159881
-3351.603430
TOT: 32276.3 -6945.8122 -6901.2643
DFT: 32276.3 -6901.2643 -6945.8122 -6932.8334 -6937.1285
-6938.5720
FOR: 1 0.3422887 -0.4839901 -0.1203930
FOR: 2 3.0341131 1.5627932 -0.0403540
FOR: 3 -4.4219295 0.8214381 -0.1401803
FOR: 4 -2.7266890 3.5895647 -0.0180212
FOR: 5 0.4454251 -3.2084429 -0.1635417
convergence: 1.623821 0.000002 0.000079218 0.000 0.000 7.944
MOM 0.171240799318184145E-11 ( 27.0000000004821317 27.0000000004804193 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.712056 0.712056
TR1 -6945.812729 1821.513570 -93.543379 -7163.038879 -2203.655766
0.000000 2977.552806 7.881355 -564.552169 0.000000 -6945.812692
-6945.812654 0.000000
EXC 0.000000 -3358.833585 -3314.276740 -3345.864817 -3350.159881
-3351.603430
TOT: 32461.1 -6945.8127 -6901.2558
DFT: 32461.1 -6901.2558 -6945.8127 -6932.8439 -6937.1390
-6938.5825
FOR: 1 0.3422887 -0.4839901 -0.1203930
FOR: 2 3.0341131 1.5627932 -0.0403540
FOR: 3 -4.4219295 0.8214381 -0.1401803
FOR: 4 -2.7266890 3.5895647 -0.0180212
FOR: 5 0.4454251 -3.2084429 -0.1635417
convergence: 1.007000 0.000000 -0.000501614 0.000 0.000 7.944
MOM 0.781597009336110204E-12 ( 27.0000000000855529 27.0000000000863345 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.229522 0.229522
TR1 -6945.813126 1821.576595 -93.797991 -7162.790518 -2203.658913
0.000000 2977.552806 7.881355 -564.797780 0.000000 -6945.813088
-6945.813050 0.000000
EXC 0.000000 -3358.814952 -3314.253602 -3345.864817 -3350.159881
-3351.603430
TOT: 32681.0 -6945.8131 -6901.2517
DFT: 32681.0 -6901.2517 -6945.8131 -6932.8630 -6937.1580
-6938.6016
FOR: 1 -1.1091636 0.3172742 -0.1283397
FOR: 2 -0.0110168 0.7820771 -0.1129555
FOR: 3 -0.1261892 -0.9294513 0.0094282
FOR: 4 0.6898858 0.6152984 -0.0933720
FOR: 5 -0.2077401 -0.1227221 -0.1514101
convergence: 0.324594 0.000000 -0.000396358 8.041 4.127 1.948
MOM 0.117594822768296581E-11 ( 27.0000000000826432 27.0000000000814673 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.065539 0.065539
TR1 -6945.813114 1821.601393 -93.877496 -7162.708606 -2203.659646
0.000000 2977.552806 7.881355 -564.878947 0.000000 -6945.813077
-6945.813039 0.000000
EXC 0.000000 -3358.812034 -3314.250152 -3345.863165 -3350.157804
-3351.601180
TOT: 32955.7 -6945.8131 -6901.2512
DFT: 32955.7 -6901.2512 -6945.8131 -6932.8642 -6937.1588
-6938.6022
FOR: 1 0.0778345 -0.0347216 0.0150831
FOR: 2 0.0166305 -0.0453918 0.0138592
FOR: 3 0.0181158 0.0674769 0.0026644
FOR: 4 -0.0626910 -0.0516786 0.0128159
FOR: 5 -0.0050895 -0.0083798 0.0213866
convergence: 0.092686 0.000000 0.000011420 2.092 14.032 0.149
MOM 0.376587649952853099E-12 ( 26.9999999996862954 26.9999999996859188 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.022583 0.022583
TR1 -6945.813120 1821.558018 -93.656771 -7162.915181 -2203.658181
0.000000 2977.552806 7.881355 -564.673843 0.000000 -6945.813082
-6945.813044 0.000000
EXC 0.000000 -3358.827792 -3314.265562 -3345.878812 -3350.173526
-3351.616949
TOT: 33265.0 -6945.8131 -6901.2509
DFT: 33265.0 -6901.2509 -6945.8131 -6932.8641 -6937.1588
-6938.6022
FOR: 1 -0.0271872 0.0013675 -0.0038645
FOR: 2 -0.0015906 -0.0153726 0.0015323
FOR: 3 0.0036661 -0.0044604 -0.0061764
FOR: 4 0.0163300 0.0034128 -0.0061370
FOR: 5 0.0158649 0.0177319 -0.0000705
convergence: 0.031938 0.000000 -0.000005383 0.175 3.971 0.044
MOM 0.973443547991337255E-12 ( 27.0000000001487059 27.0000000001477325 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.005242 0.005242
TR1 -6945.813111 1821.567139 -93.736198 -7162.837167 -2203.658738
0.000000 2977.552806 7.881355 -564.751290 0.000000 -6945.813073
-6945.813035 0.000000
EXC 0.000000 -3358.823757 -3314.261509 -3345.874764 -3350.169473
-3351.612901
TOT: 33573.9 -6945.8131 -6901.2508
DFT: 33573.9 -6901.2508 -6945.8131 -6932.8641 -6937.1588
-6938.6022
FOR: 1 -0.0058228 -0.0014136 0.0018491
FOR: 2 0.0018551 -0.0268186 0.0058642
FOR: 3 0.0020366 0.0254268 -0.0040872
FOR: 4 -0.0088477 -0.0118435 -0.0005451
FOR: 5 0.0144213 0.0118688 0.0064125
convergence: 0.007413 0.000000 0.000009170 0.050 1.106 0.046
MOM 0.192912352758867200E-11 ( 27.0000000002339142 27.0000000002319851 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000657 0.000657
TR1 -6945.813109 1821.563837 -93.730145 -7162.842195 -2203.658704
0.000000 2977.552806 7.881355 -564.746295 0.000000 -6945.813071
-6945.813034 0.000000
EXC 0.000000 -3358.824508 -3314.262231 -3345.875512 -3350.170232
-3351.613660
TOT: 33883.0 -6945.8131 -6901.2508
DFT: 33883.0 -6901.2508 -6945.8131 -6932.8641 -6937.1588
-6938.6022
FOR: 1 -0.0052586 0.0005106 0.0033158
FOR: 2 0.0022373 -0.0276707 0.0064912
FOR: 3 0.0015299 0.0266179 -0.0023234
FOR: 4 -0.0078753 -0.0131375 0.0014390
FOR: 5 0.0171756 0.0115494 0.0071644
convergence: 0.000930 0.000000 0.000001266 0.005 0.109 0.048
MOM 0.124700250125897583E-11 ( 26.9999999995863931 26.9999999995876401 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000119 0.000119
TR1 -6945.813109 1821.562431 -93.725412 -7162.846443 -2203.658690
0.000000 2977.552806 7.881355 -564.742061 0.000000 -6945.813071
-6945.813033 0.000000
EXC 0.000000 -3358.824822 -3314.262523 -3345.875824 -3350.170556
-3351.613985
TOT: 34192.3 -6945.8131 -6901.2508
DFT: 34192.3 -6901.2508 -6945.8131 -6932.8641 -6937.1588
-6938.6022
FOR: 1 -0.0073092 0.0041383 0.0031586
FOR: 2 0.0003882 -0.0311457 0.0063841
FOR: 3 -0.0007367 0.0294229 -0.0025707
FOR: 4 -0.0073777 -0.0137534 0.0014907
FOR: 5 0.0210117 0.0143714 0.0070251
convergence: 0.000168 0.000000 0.000000489 0.008 0.154 0.054
MOM 0.330757643496326637E-11 ( 26.9999999996824478 26.9999999996791402 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000051 0.000051
TR1 -6945.813109 1821.563853 -93.733065 -7162.839583 -2203.658764
0.000000 2977.552806 7.881355 -564.748846 0.000000 -6945.813071
-6945.813033 0.000000
EXC 0.000000 -3358.823970 -3314.261679 -3345.874970 -3350.169700
-3351.613129
TOT: 34480.2 -6945.8131 -6901.2508
DFT: 34480.2 -6901.2508 -6945.8131 -6932.8641 -6937.1588
-6938.6022
FOR: 1 -0.0058574 0.0024200 0.0033068
FOR: 2 0.0018545 -0.0265810 0.0057859
FOR: 3 0.0002446 0.0254064 -0.0020449
FOR: 4 -0.0066880 -0.0127694 0.0018581
FOR: 5 0.0181614 0.0114805 0.0067078
convergence: 0.000072 0.000000 0.000000065 0.008 0.172 0.046
MOM 0.222755147660791408E-11 ( 27.0000000002396838 27.0000000002419114 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000027 0.000027
TR1 -6945.813109 1821.565395 -93.738662 -7162.834161 -2203.658822
0.000000 2977.552806 7.881355 -564.754210 0.000000 -6945.813071
-6945.813033 0.000000
EXC 0.000000 -3358.823525 -3314.261228 -3345.874522 -3350.169255
-3351.612685
TOT: 34765.4 -6945.8131 -6901.2508
DFT: 34765.4 -6901.2508 -6945.8131 -6932.8641 -6937.1588
-6938.6022
FOR: 1 -0.0038900 0.0022332 0.0036162
FOR: 2 0.0024990 -0.0280540 0.0059860
FOR: 3 0.0006143 0.0261160 -0.0019837
FOR: 4 -0.0078789 -0.0141323 0.0020597
FOR: 5 0.0188728 0.0113047 0.0072095
convergence: 0.000038 0.000000 0.000000180 0.003 0.070 0.048
MOM 0.831335000839317217E-12 ( 26.9999999996151381 26.9999999996143067 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000004 0.000004
TR1 -6945.813109 1821.565283 -93.737940 -7162.834698 -2203.658818
0.000000 2977.552806 7.881355 -564.753677 0.000000 -6945.813071
-6945.813033 0.000000
EXC 0.000000 -3358.823635 -3314.261333 -3345.874632 -3350.169368
-3351.612798
TOT: 35030.2 -6945.8131 -6901.2508
DFT: 35030.2 -6901.2508 -6945.8131 -6932.8641 -6937.1588
-6938.6022
FOR: 1 -0.0039482 0.0022618 0.0036416
FOR: 2 0.0025033 -0.0277935 0.0059557
FOR: 3 0.0005413 0.0259053 -0.0019414
FOR: 4 -0.0078792 -0.0139323 0.0020980
FOR: 5 0.0187379 0.0111429 0.0072041
convergence: 0.000006 0.000000 0.000000038 0.000 0.010 0.048
cubfit_2pt: -6945.81276667 0.000403 -6945.81307072 0.000205 :: -6945.8128
-0.0004 0.0001 0.0000 -6945.8128 -0.0004 0.0001 0.0000 12 2.0310
-0.0004
ICGRAD: 9 -6945.81276667 0.084668 -6945.81307072 0.048074 c-
12 0.0566 2.0310 72.1680 0.0000 0.0000
STEP,FORCE 0.004910 0.048074 -6945.813071
Ion123 1 1 1 -0.05717013 -0.04158952 0.00176853 1.0 1.0 1.0
Ion123 2 2 1 -0.11408760 -0.13693192 0.00135421 1.0 1.0 1.0
Ion123 3 3 1 -0.00456162 -0.14255073 0.00407812 1.0 1.0 1.0
Ion123 4 4 1 0.05641109 -0.04132647 0.00014812 1.0 1.0 1.0
Ion123 5 5 1 0.00060665 0.05316606 0.00196794 1.0 1.0 1.0
MOM 0.106581410364015028E-13 ( 27.0000000000513367 27.0000000000513474 )
------------------------------------------------------------------
------------------------------------------------------------------
0.541816903421652430E-12
TR1 -6945.843677 1821.691490 -94.876201 -7162.838002 -2203.658011
0.000000 2978.696423 7.881355 -565.925367 0.000000 -6945.843640
-6945.843603 0.000000
EXC 0.000000 -3358.823037 -3314.260883 -3345.873923 -3350.168553
-3351.611954
TOT: 35420.9 -6945.8436 -6901.2815
DFT: 35420.9 -6901.2815 -6945.8436 -6932.8945 -6937.1892
-6938.6326
FOR: 1 1.1387960 0.0110362 0.1620905
FOR: 2 -0.3044278 -2.0386339 0.2576017
FOR: 3 -0.1419302 2.1022231 -0.1007092
FOR: 4 -1.0992141 -1.0998654 0.1110423
FOR: 5 0.8095241 0.8165930 0.3199102
convergence: 0.000000 0.000001 -0.030569600 3.692 0.989 3.734
MOM 0.703437308402499184E-12 ( 27.0000000001483862 27.0000000001476828 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 20.850449 20.850449
TR1 -6945.824508 1821.751233 -94.531654 -7163.207454 -2203.645139
0.000000 2978.696423 7.881355 -565.549617 0.000000 -6945.824470
-6945.824432 0.000000
EXC 0.000000 -3358.834293 -3314.329331 -3345.873923 -3350.168553
-3351.611954
TOT: 35639.5 -6945.8245 -6901.3195
DFT: 35639.5 -6901.3195 -6945.8245 -6932.8641 -6937.1587
-6938.6021
FOR: 1 0.2722377 -0.4763684 -0.1244547
FOR: 2 3.0488528 1.6113128 -0.0442104
FOR: 3 -4.4162158 0.7469079 -0.1384333
FOR: 4 -2.6676208 3.6217885 -0.0217287
FOR: 5 0.4360494 -3.2209994 -0.1683891
convergence: 29.486988 0.000001 0.019170543 9.343 1.176 7.945
MOM 0.116529008664656430E-11 ( 26.9999999996909317 26.9999999996920970 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 12.625305 12.625305
TR1 -6945.812407 1821.552430 -93.288434 -7164.447390 -2203.645486
0.000000 2978.696423 7.881355 -564.297229 0.000000 -6945.812367
-6945.812328 0.000000
EXC 0.000000 -3358.870795 -3314.333405 -3345.873923 -3350.168553
-3351.611954
TOT: 35823.8 -6945.8124 -6901.2750
DFT: 35823.8 -6901.2750 -6945.8124 -6932.8155 -6937.1101
-6938.5535
FOR: 1 0.2722377 -0.4763684 -0.1244547
FOR: 2 3.0488528 1.6113128 -0.0442104
FOR: 3 -4.4162158 0.7469079 -0.1384333
FOR: 4 -2.6676208 3.6217885 -0.0217287
FOR: 5 0.4360494 -3.2209994 -0.1683891
convergence: 17.854877 0.000003 0.012103912 0.000 0.000 7.945
MOM 0.486721773995668627E-12 ( 26.9999999998056275 26.9999999998061142 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 1.218877 1.218877
TR1 -6945.812316 1821.532765 -93.622608 -7164.113877 -2203.649663
0.000000 2978.696423 7.881355 -564.626477 0.000000 -6945.812278
-6945.812240 0.000000
EXC 0.000000 -3358.853628 -3314.308098 -3345.873923 -3350.168553
-3351.611954
TOT: 36008.3 -6945.8123 -6901.2667
DFT: 36008.3 -6901.2667 -6945.8123 -6932.8326 -6937.1272
-6938.5706
FOR: 1 0.2722377 -0.4763684 -0.1244547
FOR: 2 3.0488528 1.6113128 -0.0442104
FOR: 3 -4.4162158 0.7469079 -0.1384333
FOR: 4 -2.6676208 3.6217885 -0.0217287
FOR: 5 0.4360494 -3.2209994 -0.1683891
convergence: 1.723753 0.000002 0.000088227 0.000 0.000 7.945
MOM 0.246558329308754764E-11 ( 27.0000000002910774 27.0000000002886118 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.755724 0.755724
TR1 -6945.812834 1821.520764 -93.609978 -7164.131867 -2203.652407
0.000000 2978.696423 7.881355 -564.606262 0.000000 -6945.812796
-6945.812758 0.000000
EXC 0.000000 -3358.843152 -3314.288253 -3345.873923 -3350.168553
-3351.611954
TOT: 36193.0 -6945.8128 -6901.2579
DFT: 36193.0 -6901.2579 -6945.8128 -6932.8436 -6937.1382
-6938.5816
FOR: 1 0.2722377 -0.4763684 -0.1244547
FOR: 2 3.0488528 1.6113128 -0.0442104
FOR: 3 -4.4162158 0.7469079 -0.1384333
FOR: 4 -2.6676208 3.6217885 -0.0217287
FOR: 5 0.4360494 -3.2209994 -0.1683891
convergence: 1.068755 0.000000 -0.000518074 0.000 0.000 7.945
MOM 0.292033064397401176E-11 ( 27.0000000003658123 27.0000000003628919 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.243902 0.243902
TR1 -6945.813241 1821.586424 -93.873133 -7163.875138 -2203.655694
0.000000 2978.696423 7.881355 -564.860110 0.000000 -6945.813202
-6945.813164 0.000000
EXC 0.000000 -3358.823724 -3314.264064 -3345.873923 -3350.168553
-3351.611954
TOT: 36412.8 -6945.8132 -6901.2535
DFT: 36412.8 -6901.2535 -6945.8132 -6932.8634 -6937.1580
-6938.6014
FOR: 1 -1.1730744 0.3306183 -0.1322575
FOR: 2 -0.0022454 0.8231498 -0.1165399
FOR: 3 -0.1290294 -0.9822156 0.0105186
FOR: 4 0.7297987 0.6477412 -0.0965393
FOR: 5 -0.2157096 -0.1343807 -0.1561337
convergence: 0.344930 0.000000 -0.000406289 8.026 3.904 2.056
MOM 0.340349970429087989E-11 ( 27.0000000002805649 27.0000000002839684 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.069349 0.069349
TR1 -6945.813233 1821.612078 -93.954336 -7163.791340 -2203.656453
0.000000 2978.696423 7.881355 -564.943141 0.000000 -6945.813195
-6945.813157 0.000000
EXC 0.000000 -3358.820731 -3314.260514 -3345.871862 -3350.166048
-3351.609268
TOT: 36686.7 -6945.8132 -6901.2530
DFT: 36686.7 -6901.2530 -6945.8132 -6932.8643 -6937.1585
-6938.6017
FOR: 1 0.0506266 -0.0352730 0.0151228
FOR: 2 0.0246700 -0.0290897 0.0139833
FOR: 3 0.0231897 0.0463310 0.0036286
FOR: 4 -0.0467218 -0.0412864 0.0127343
FOR: 5 -0.0058890 -0.0151633 0.0217508
convergence: 0.098074 0.000000 0.000007162 2.158 18.805 0.115
MOM 0.177635683940025046E-13 ( 27.0000000003058389 27.0000000003058567 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.023966 0.023966
TR1 -6945.813239 1821.566978 -93.726526 -7164.004291 -2203.654944
0.000000 2978.696423 7.881355 -564.731706 0.000000 -6945.813201
-6945.813163 0.000000
EXC 0.000000 -3358.837102 -3314.276515 -3345.888111 -3350.182375
-3351.625646
TOT: 36995.7 -6945.8132 -6901.2526
DFT: 36995.7 -6901.2526 -6945.8132 -6932.8642 -6937.1585
-6938.6017
FOR: 1 -0.0574932 0.0019126 -0.0042988
FOR: 2 0.0060391 0.0015566 0.0013381
FOR: 3 0.0080161 -0.0272467 -0.0055854
FOR: 4 0.0345594 0.0153514 -0.0068158
FOR: 5 0.0159415 0.0117695 -0.0004401
convergence: 0.033893 0.000000 -0.000005951 0.180 2.313 0.078
MOM 0.547117906535277143E-12 ( 27.0000000004945342 27.0000000004939871 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.005589 0.005589
TR1 -6945.813228 1821.576561 -93.808997 -7163.923319 -2203.655526
0.000000 2978.696423 7.881355 -564.812085 0.000000 -6945.813190
-6945.813152 0.000000
EXC 0.000000 -3358.832872 -3314.272266 -3345.883868 -3350.178125
-3351.621400
TOT: 37305.1 -6945.8132 -6901.2526
DFT: 37305.1 -6901.2526 -6945.8132 -6932.8642 -6937.1584
-6938.6017
FOR: 1 -0.0352835 -0.0010757 0.0016504
FOR: 2 0.0095936 -0.0102599 0.0058106
FOR: 3 0.0064452 0.0035932 -0.0033722
FOR: 4 0.0085025 -0.0004326 -0.0009717
FOR: 5 0.0143273 0.0056940 0.0062813
convergence: 0.007904 0.000000 0.000011028 0.052 1.197 0.044
MOM 0.186872739504906349E-11 ( 26.9999999998208260 26.9999999998226947 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000700 0.000700
TR1 -6945.813228 1821.573085 -93.802447 -7163.928773 -2203.655489
0.000000 2978.696423 7.881355 -564.806667 0.000000 -6945.813189
-6945.813151 0.000000
EXC 0.000000 -3358.833676 -3314.273041 -3345.884669 -3350.178939
-3351.622214
TOT: 37614.2 -6945.8132 -6901.2526
DFT: 37614.2 -6901.2526 -6945.8132 -6932.8642 -6937.1585
-6938.6017
FOR: 1 -0.0348663 0.0010053 0.0031521
FOR: 2 0.0099656 -0.0111058 0.0064490
FOR: 3 0.0058768 0.0047603 -0.0015801
FOR: 4 0.0096411 -0.0016878 0.0010683
FOR: 5 0.0171812 0.0053473 0.0070225
convergence: 0.000990 0.000000 0.000000710 0.005 0.119 0.045
MOM 0.166977542903623544E-11 ( 26.9999999999614353 26.9999999999597655 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000126 0.000126
TR1 -6945.813227 1821.571634 -93.797709 -7163.932987 -2203.655476
0.000000 2978.696423 7.881355 -564.802465 0.000000 -6945.813189
-6945.813150 0.000000
EXC 0.000000 -3358.833999 -3314.273341 -3345.884990 -3350.179271
-3351.622548
TOT: 37923.4 -6945.8132 -6901.2525
DFT: 37923.4 -6901.2525 -6945.8132 -6932.8642 -6937.1585
-6938.6017
FOR: 1 -0.0369375 0.0047740 0.0030190
FOR: 2 0.0080531 -0.0147929 0.0063628
FOR: 3 0.0034979 0.0077831 -0.0018349
FOR: 4 0.0100888 -0.0023689 0.0011338
FOR: 5 0.0211576 0.0082819 0.0068979
convergence: 0.000179 0.000000 0.000000822 0.009 0.175 0.050
MOM 0.200373051484348252E-11 ( 27.0000000002919940 27.0000000002899903 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000055 0.000055
TR1 -6945.813227 1821.573099 -93.805626 -7163.925894 -2203.655554
0.000000 2978.696423 7.881355 -564.809480 0.000000 -6945.813189
-6945.813150 0.000000
EXC 0.000000 -3358.833112 -3314.272462 -3345.884101 -3350.178381
-3351.621658
TOT: 38211.3 -6945.8132 -6901.2525
DFT: 38211.3 -6901.2525 -6945.8132 -6932.8642 -6937.1585
-6938.6017
FOR: 1 -0.0354842 0.0030144 0.0031723
FOR: 2 0.0095618 -0.0100141 0.0057431
FOR: 3 0.0045172 0.0035533 -0.0012830
FOR: 4 0.0108441 -0.0013110 0.0014919
FOR: 5 0.0181814 0.0052699 0.0065691
convergence: 0.000077 0.000000 0.000000020 0.008 0.184 0.045
MOM 0.163424829224823043E-12 ( 27.0000000004014531 27.0000000004012897 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000029 0.000029
TR1 -6945.813227 1821.574711 -93.811457 -7163.920237 -2203.655615
0.000000 2978.696423 7.881355 -564.815076 0.000000 -6945.813188
-6945.813150 0.000000
EXC 0.000000 -3358.832647 -3314.271990 -3345.883633 -3350.177915
-3351.621193
TOT: 38497.5 -6945.8132 -6901.2525
DFT: 38497.5 -6901.2525 -6945.8132 -6932.8642 -6937.1585
-6938.6017
FOR: 1 -0.0334730 0.0028346 0.0034887
FOR: 2 0.0102290 -0.0115096 0.0059413
FOR: 3 0.0048994 0.0042589 -0.0012141
FOR: 4 0.0096136 -0.0027159 0.0017222
FOR: 5 0.0189077 0.0050857 0.0070799
convergence: 0.000041 0.000000 0.000000129 0.003 0.077 0.045
MOM 0.603961325396085158E-13 ( 27.0000000003976517 27.0000000003977121 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000005 0.000005
TR1 -6945.813227 1821.574601 -93.810762 -7163.920740 -2203.655612
0.000000 2978.696423 7.881355 -564.814576 0.000000 -6945.813188
-6945.813150 0.000000
EXC 0.000000 -3358.832758 -3314.272095 -3345.883744 -3350.178028
-3351.621307
TOT: 38762.1 -6945.8132 -6901.2525
DFT: 38762.1 -6901.2525 -6945.8132 -6932.8642 -6937.1585
-6938.6017
FOR: 1 -0.0335385 0.0028649 0.0035159
FOR: 2 0.0102298 -0.0112434 0.0059108
FOR: 3 0.0048231 0.0040356 -0.0011695
FOR: 4 0.0096180 -0.0025048 0.0017619
FOR: 5 0.0187670 0.0049216 0.0070741
convergence: 0.000007 0.000000 0.000000040 0.000 0.011 0.045
ICGRAD: 10 -6945.81318837 0.044505 0.00000000 0.000000 pc
01 0.0821 1.0000 62.8291 -0.0292 0.0514
STEP,FORCE 0.004104 0.044505 -6945.813188
Ion123 1 1 1 -0.05726489 -0.04157830 0.00178507 1.0 1.0 1.0
Ion123 2 2 1 -0.11405757 -0.13700898 0.00138186 1.0 1.0 1.0
Ion123 3 3 1 -0.00454869 -0.14249699 0.00407120 1.0 1.0 1.0
Ion123 4 4 1 0.05642265 -0.04135541 0.00015690 1.0 1.0 1.0
Ion123 5 5 1 0.00068654 0.05319750 0.00200098 1.0 1.0 1.0
MOM 0.667910171614494175E-12 ( 26.9999999998856985 26.9999999998850306 )
------------------------------------------------------------------
------------------------------------------------------------------
0.541735291175035202E-12
TR1 -6945.829161 1821.503158 -92.705435 -7163.924179 -2203.654827
0.000000 2977.602465 7.881355 -563.733889 0.000000 -6945.829118
-6945.829075 0.000000
EXC 0.000000 -3358.832203 -3314.270849 -3345.883279 -3350.177824
-3351.621185
TOT: 39152.6 -6945.8291 -6901.2678
DFT: 39152.6 -6901.2678 -6945.8291 -6932.8802 -6937.1747
-6938.6181
FOR: 1 -1.6395669 0.1223860 0.2846367
FOR: 2 0.4932902 -1.3549905 0.4451235
FOR: 3 0.2398439 0.9306084 -0.0911878
FOR: 4 0.2825504 -0.5097005 0.1641010
FOR: 5 1.3934086 0.6099001 0.5358214
convergence: 0.000000 0.000010 -0.015924529 2.953 0.986 2.993
MOM 0.234479102800833061E-12 ( 26.9999999999859703 26.9999999999857359 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 0 11.390224 11.390224
TR1 -6945.818434 1821.519900 -93.138385 -7163.493701 -2203.650369
0.000000 2977.602465 7.881355 -564.158101 0.000000 -6945.818392
-6945.818350 0.000000
EXC 0.000000 -3358.825783 -3314.307346 -3345.883279 -3350.177824
-3351.621185
TOT: 39371.4 -6945.8184 -6901.3000
DFT: 39371.4 -6901.3000 -6945.8184 -6932.8759 -6937.1704
-6938.6138
FOR: 1 1.6756978 -0.5223247 -0.2151558
FOR: 2 3.0483647 1.1659957 -0.1263230
FOR: 3 -4.2313418 1.6340852 -0.1968677
FOR: 4 -3.8260311 3.2366900 -0.0650732
FOR: 5 0.1704655 -3.7524914 -0.2691587
convergence: 16.108209 0.000003 0.010724958 9.875 1.150 8.585
MOM 0.131095134747738484E-11 ( 27.0000000004354206 27.0000000004341096 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 1 7.430121 7.430121
TR1 -6945.812999 1821.610775 -94.340803 -7162.260589 -2203.663197
0.000000 2977.602465 7.881355 -565.372957 0.000000 -6945.812961
-6945.812922 0.000000
EXC 0.000000 -3358.799865 -3314.252248 -3345.883279 -3350.177824
-3351.621185
TOT: 39555.3 -6945.8130 -6901.2653
DFT: 39555.3 -6901.2653 -6945.8130 -6932.8964 -6937.1909
-6938.6343
FOR: 1 1.6756978 -0.5223247 -0.2151558
FOR: 2 3.0483647 1.1659957 -0.1263230
FOR: 3 -4.2313418 1.6340852 -0.1968677
FOR: 4 -3.8260311 3.2366900 -0.0650732
FOR: 5 0.1704655 -3.7524914 -0.2691587
convergence: 10.507777 0.000006 0.005427825 0.000 0.000 8.585
MOM 0.326849658449646086E-12 ( 27.0000000002876561 27.0000000002873293 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 2 0.809730 0.809730
TR1 -6945.812657 1821.588515 -93.790376 -7162.820515 -2203.660177
0.000000 2977.602465 7.881355 -564.815707 0.000000 -6945.812618
-6945.812579 0.000000
EXC 0.000000 -3358.814872 -3314.262983 -3345.883279 -3350.177824
-3351.621185
TOT: 39739.7 -6945.8126 -6901.2607
DFT: 39739.7 -6901.2607 -6945.8126 -6932.8810 -6937.1756
-6938.6189
FOR: 1 1.6756978 -0.5223247 -0.2151558
FOR: 2 3.0483647 1.1659957 -0.1263230
FOR: 3 -4.2313418 1.6340852 -0.1968677
FOR: 4 -3.8260311 3.2366900 -0.0650732
FOR: 5 0.1704655 -3.7524914 -0.2691587
convergence: 1.145132 0.000001 0.000342506 0.000 0.000 8.585
MOM 0.223465690396551508E-11 ( 26.9999999995361577 26.9999999995339230 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 3 0.524938 0.524938
TR1 -6945.812994 1821.585710 -93.849913 -7162.756493 -2203.660949
0.000000 2977.602465 7.881355 -564.879296 0.000000 -6945.812956
-6945.812918 0.000000
EXC 0.000000 -3358.818387 -3314.260157 -3345.883279 -3350.177824
-3351.621185
TOT: 39924.6 -6945.8130 -6901.2547
DFT: 39924.6 -6901.2547 -6945.8130 -6932.8778 -6937.1724
-6938.6158
FOR: 1 1.6756978 -0.5223247 -0.2151558
FOR: 2 3.0483647 1.1659957 -0.1263230
FOR: 3 -4.2313418 1.6340852 -0.1968677
FOR: 4 -3.8260311 3.2366900 -0.0650732
FOR: 5 0.1704655 -3.7524914 -0.2691587
convergence: 0.742375 0.000001 -0.000338661 0.000 0.000 8.585
MOM 0.181898940354585648E-11 ( 26.9999999995114344 26.9999999995096154 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 4 0.158229 0.158229
TR1 -6945.813393 1821.579931 -93.799242 -7162.808828 -2203.660131
0.000000 2977.602465 7.881355 -564.828178 0.000000 -6945.813354
-6945.813316 0.000000
EXC 0.000000 -3358.824621 -3314.262649 -3345.876266 -3350.171079
-3351.614348
TOT: 40199.3 -6945.8134 -6901.2514
DFT: 40199.3 -6901.2514 -6945.8134 -6932.8650 -6937.1598
-6938.6031
FOR: 1 0.0642621 -0.0192304 0.0113878
FOR: 2 -0.0175278 0.0816753 -0.0039872
FOR: 3 -0.0160274 -0.0624373 0.0163693
FOR: 4 0.0140289 0.0425354 0.0105193
FOR: 5 -0.0480461 -0.0107301 0.0000895
convergence: 0.223769 0.000001 -0.000397942 8.559 59.654 0.143
MOM 0.532907051820075139E-12 ( 26.9999999999585043 26.9999999999590372 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 5 0.063702 0.063702
TR1 -6945.813383 1821.558617 -93.643810 -7162.969536 -2203.658824
0.000000 2977.602465 7.881355 -564.668766 0.000000 -6945.813345
-6945.813306 0.000000
EXC 0.000000 -3358.829115 -3314.266845 -3345.880325 -3350.175087
-3351.618453
TOT: 40508.2 -6945.8133 -6901.2511
DFT: 40508.2 -6901.2511 -6945.8133 -6932.8646 -6937.1593
-6938.6027
FOR: 1 -0.0440745 -0.0192986 0.0365248
FOR: 2 0.0201205 -0.0288785 0.0385186
FOR: 3 0.0017048 -0.0008400 0.0057361
FOR: 4 0.0529576 -0.0067783 0.0255006
FOR: 5 0.0689933 0.0550439 0.0527002
convergence: 0.090088 0.000001 0.000010129 0.239 1.668 0.143
MOM 0.155253587763581891E-11 ( 27.0000000001598579 27.0000000001583054 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 6 0.020760 0.020760
TR1 -6945.813374 1821.563679 -93.749355 -7162.866245 -2203.659642
0.000000 2977.602465 7.881355 -564.771229 0.000000 -6945.813335
-6945.813297 0.000000
EXC 0.000000 -3358.823466 -3314.261052 -3345.874526 -3350.169249
-3351.612662
TOT: 40817.5 -6945.8133 -6901.2509
DFT: 40817.5 -6901.2509 -6945.8133 -6932.8644 -6937.1591
-6938.6025
FOR: 1 0.0058982 0.0116816 -0.0057107
FOR: 2 0.0036641 -0.0054045 0.0013026
FOR: 3 0.0076677 0.0003012 -0.0111367
FOR: 4 -0.0053748 -0.0002366 -0.0074403
FOR: 5 0.0055420 -0.0121662 0.0012009
convergence: 0.029358 0.000000 0.000009379 0.153 5.812 0.026
MOM 0.101252339845814276E-11 ( 27.0000000001779661 27.0000000001769536 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 7 0.002068 0.002068
TR1 -6945.813369 1821.567889 -93.752825 -7162.864029 -2203.659706
0.000000 2977.602465 7.881355 -564.773376 0.000000 -6945.813330
-6945.813292 0.000000
EXC 0.000000 -3358.822336 -3314.259926 -3345.873375 -3350.168091
-3351.611511
TOT: 41126.6 -6945.8133 -6901.2509
DFT: 41126.6 -6901.2509 -6945.8133 -6932.8644 -6937.1591
-6938.6025
FOR: 1 -0.0081590 0.0149111 -0.0010267
FOR: 2 0.0075425 -0.0081424 0.0041903
FOR: 3 0.0062407 0.0069491 -0.0069133
FOR: 4 -0.0060358 0.0020606 -0.0031915
FOR: 5 0.0095640 -0.0124896 0.0040993
convergence: 0.002925 0.000000 0.000004987 0.019 0.651 0.030
MOM 0.319744231092045084E-13 ( 27.0000000004998739 27.0000000004999059 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 8 0.000561 0.000561
TR1 -6945.813368 1821.570853 -93.761181 -7162.855888 -2203.659880
0.000000 2977.602465 7.881355 -564.781343 0.000000 -6945.813330
-6945.813291 0.000000
EXC 0.000000 -3358.821188 -3314.258774 -3345.872220 -3350.166932
-3351.610357
TOT: 41435.6 -6945.8133 -6901.2509
DFT: 41435.6 -6901.2509 -6945.8133 -6932.8644 -6937.1591
-6938.6025
FOR: 1 -0.0094470 0.0138665 0.0022759
FOR: 2 0.0043527 -0.0060153 0.0048816
FOR: 3 0.0062492 0.0053493 -0.0010962
FOR: 4 -0.0055291 0.0057143 0.0011526
FOR: 5 0.0080426 -0.0161460 0.0050357
convergence: 0.000793 0.000000 0.000000532 0.011 0.367 0.029
MOM 0.724753590475302190E-12 ( 27.0000000004195257 27.0000000004202505 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000177 0.000177
TR1 -6945.813368 1821.570797 -93.760391 -7162.856033 -2203.659927
0.000000 2977.602465 7.881355 -564.781150 0.000000 -6945.813329
-6945.813290 0.000000
EXC 0.000000 -3358.821211 -3314.258779 -3345.872238 -3350.166954
-3351.610384
TOT: 41732.4 -6945.8133 -6901.2509
DFT: 41732.4 -6901.2509 -6945.8133 -6932.8644 -6937.1591
-6938.6025
FOR: 1 -0.0137433 0.0137392 0.0020217
FOR: 2 0.0056981 -0.0105515 0.0049235
FOR: 3 0.0071603 0.0063542 -0.0020910
FOR: 4 -0.0051124 0.0038254 0.0006239
FOR: 5 0.0112506 -0.0146696 0.0052965
convergence: 0.000250 0.000000 0.000000655 0.008 0.239 0.033
MOM 0.731859017832903191E-12 ( 26.9999999997150368 26.9999999997143050 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000054 0.000054
TR1 -6945.813368 1821.570815 -93.756708 -7162.859030 -2203.659930
0.000000 2977.602465 7.881355 -564.778151 0.000000 -6945.813329
-6945.813291 0.000000
EXC 0.000000 -3358.821520 -3314.259075 -3345.872546 -3350.167266
-3351.610698
TOT: 42018.6 -6945.8133 -6901.2509
DFT: 42018.6 -6901.2509 -6945.8133 -6932.8644 -6937.1591
-6938.6025
FOR: 1 -0.0138105 0.0118090 0.0033485
FOR: 2 0.0054570 -0.0096973 0.0057077
FOR: 3 0.0070597 0.0050575 -0.0011841
FOR: 4 -0.0030088 0.0038176 0.0019099
FOR: 5 0.0124490 -0.0125758 0.0067816
convergence: 0.000076 0.000000 -0.000000131 0.005 0.156 0.031
MOM 0.204636307898908854E-11 ( 26.9999999997457287 26.9999999997477751 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000010 0.000010
TR1 -6945.813368 1821.570787 -93.757729 -7162.857430 -2203.659972
0.000000 2977.602465 7.881355 -564.779709 0.000000 -6945.813329
-6945.813291 0.000000
EXC 0.000000 -3358.821557 -3314.259098 -3345.872582 -3350.167304
-3351.610739
TOT: 42288.8 -6945.8133 -6901.2509
DFT: 42288.8 -6901.2509 -6945.8133 -6932.8644 -6937.1591
-6938.6025
FOR: 1 -0.0134000 0.0112095 0.0036359
FOR: 2 0.0051545 -0.0094361 0.0057599
FOR: 3 0.0069127 0.0045430 -0.0009339
FOR: 4 -0.0023445 0.0039230 0.0021053
FOR: 5 0.0122320 -0.0120780 0.0068914
convergence: 0.000014 0.000000 -0.000000039 0.001 0.046 0.030
STEP,FORCE (ionmov: no step) 0.000000 0.030080 -6945.813329
MOM 0.169464442478783894E-11 ( 27.0000000000124309 27.0000000000107363 )
------------------------------------------------------------------
------------------------------------------------------------------
DAM: 9 0.000004 0.000004
TR1 -6945.813368 1821.570546 -93.757068 -7162.857719 -2203.659984
0.000000 2977.602465 7.881355 -564.779407 0.000000 -6945.813329
-6945.813290 0.000000
EXC 0.000000 -3358.821667 -3314.259199 -3345.872690 -3350.167415
-3351.610851
TOT: 42563.2 -6945.8133 -6901.2509
DFT: 42563.2 -6901.2509 -6945.8133 -6932.8644 -6937.1591
-6938.6025
FOR: 1 -0.0133437 0.0112740 0.0035515
FOR: 2 0.0048842 -0.0099018 0.0057351
FOR: 3 0.0070236 0.0046244 -0.0009262
FOR: 4 -0.0022362 0.0041861 0.0019971
FOR: 5 0.0124321 -0.0120750 0.0066246
STEP stopping 0.030080 -6945.813329
convergence: 0.000006 0.000000 0.000000113 0.001 0.024 0.030
MOM 0.156319401867222041E-12 ( 26.9999999995056683 26.9999999995058246 )
ANALYSIS PART OF CODE
EIG Nb Nkpt Eigen value Occupation
EIG 1 1 -4.8006055208 1.0000000000
EIG 2 1 -4.2083913829 1.0000000000
EIG 3 1 -3.9738062509 1.0000000000
EIG 4 1 -3.5723413956 1.0000000000
EIG 5 1 -3.0199538748 1.0000000000
EIG 6 1 -2.9862582786 1.0000000000
EIG 7 1 -2.8953724123 1.0000000000
EIG 8 1 -2.8257512702 1.0000000000
EIG 9 1 -2.5013683715 1.0000000000
EIG 10 1 -2.2184926800 1.0000000000
EIG 11 1 -2.0940133153 1.0000000000
EIG 12 1 -1.8250089055 1.0000000000
EIG 13 1 -1.7423850112 1.0000000000
EIG 14 1 -1.6485089687 1.0000000000
EIG 15 1 -1.6451151104 1.0000000000
EIG 16 1 -1.4808370263 1.0000000000
EIG 17 1 -1.4234808220 1.0000000000
EIG 18 1 -1.3704705066 1.0000000000
EIG 19 1 -1.2579629700 1.0000000000
EIG 20 1 -1.2386502961 1.0000000000
EIG 21 1 -1.1864169929 1.0000000000
EIG 22 1 -1.1777302340 0.9999999999
EIG 23 1 -1.0396863749 0.9999999991
EIG 24 1 -1.0085625583 0.9999999983
EIG 25 1 -0.8947502595 0.9999999831
EIG 26 1 -0.8250597442 0.9999999318
EIG 27 1 -0.5143061154 0.9999658981
EIG 28 1 0.5141770419 0.0000341901
EIG 29 1 2.0737687917 0.0000000000
EIG 30 1 2.1966305256 0.0000000000
EIG 31 1 3.9362617364 0.0000000000
EIG 32 1 4.4947803488 0.0000000000
EIG 33 1 4.9680007980 0.0000000000
EIG 34 1 5.3616431659 0.0000000000
EIG 35 1 5.5722898601 0.0000000000
EIG 36 1 6.3492535877 0.0000000000
EIG 37 1 6.4501715954 0.0000000000
EIG 38 1 7.6047955062 0.0000000000
EIG 39 1 7.6938249117 0.0000000000
EIG 40 1 7.7583181121 0.0000000000
EIG 1 2 -4.8006055210 1.0000000000
EIG 2 2 -4.2083913828 1.0000000000
EIG 3 2 -3.9738062507 1.0000000000
EIG 4 2 -3.5723413954 1.0000000000
EIG 5 2 -3.0199538749 1.0000000000
EIG 6 2 -2.9862582784 1.0000000000
EIG 7 2 -2.8953724122 1.0000000000
EIG 8 2 -2.8257512700 1.0000000000
EIG 9 2 -2.5013683715 1.0000000000
EIG 10 2 -2.2184926801 1.0000000000
EIG 11 2 -2.0940133153 1.0000000000
EIG 12 2 -1.8250089053 1.0000000000
EIG 13 2 -1.7423850111 1.0000000000
EIG 14 2 -1.6485089686 1.0000000000
EIG 15 2 -1.6451151102 1.0000000000
EIG 16 2 -1.4808370263 1.0000000000
EIG 17 2 -1.4234808218 1.0000000000
EIG 18 2 -1.3704705063 1.0000000000
EIG 19 2 -1.2579629699 1.0000000000
EIG 20 2 -1.2386502960 1.0000000000
EIG 21 2 -1.1864169928 1.0000000000
EIG 22 2 -1.1777302338 0.9999999999
EIG 23 2 -1.0396863748 0.9999999991
EIG 24 2 -1.0085625582 0.9999999983
EIG 25 2 -0.8947502594 0.9999999831
EIG 26 2 -0.8250597440 0.9999999318
EIG 27 2 -0.5143061154 0.9999658981
EIG 28 2 0.5141770419 0.0000341901
EIG 29 2 2.0737687919 0.0000000000
EIG 30 2 2.1966305254 0.0000000000
EIG 31 2 3.9362617364 0.0000000000
EIG 32 2 4.4947803484 0.0000000000
EIG 33 2 4.9680007977 0.0000000000
EIG 34 2 5.3616431654 0.0000000000
EIG 35 2 5.5722898596 0.0000000000
EIG 36 2 6.3492535872 0.0000000000
EIG 37 2 6.4501715950 0.0000000000
EIG 38 2 7.6047955059 0.0000000000
EIG 39 2 7.6938249106 0.0000000000
EIG 40 2 7.7583181095 0.0000000000
AO_LDOS: Cannot calculation Atom Projected DOS for
AO_LDOS: planewave parallel calculations
Ionxyz 1 1 1 -1.374357 -0.997879 0.039272 1.0 1.0 1.0 79 1 1
0.0000 0.0000 0.0000
Ionxyz 2 2 1 -2.737382 -3.288215 0.030401 1.0 1.0 1.0 79 2 1
0.0000 0.0000 0.0000
Ionxyz 3 3 1 -0.109168 -3.419928 0.089566 1.0 1.0 1.0 79 3 1
0.0000 0.0000 0.0000
Ionxyz 4 4 1 1.354144 -0.992530 0.003452 1.0 1.0 1.0 79 4 1
0.0000 0.0000 0.0000
Ionxyz 5 5 1 0.016477 1.276740 0.044021 1.0 1.0 1.0 79 5 1
0.0000 0.0000 0.0000
PAR: Gathering slave wavefunctions on master
WFG: created WaveFunction in netCDF file
Wannier: kpoints in direction n 1 1
TIM: Number of iterations = 162
TIM: Seconds User: 42685.3 System: 0.0 U+S: 42685.3
TIM: Setup 2.0% 867.2 CPU seconds ( 5.353 sec/iter)
TIM: damden 70.3% 29993.9 CPU seconds ( 185.147 sec/iter)
TIM: localF 7.3% 3115.3 CPU seconds ( 19.230 sec/iter)
TIM: nsc energy 19.8% 8448.6 CPU seconds ( 52.152 sec/iter)
TIM: Analysis 0.2% 81.6 CPU seconds ( 0.504 sec/iter)
TIM: libtos 0.4% 178.7 CPU seconds ( 1.103 sec/iter)
TIM: ------ ---------------------
TIM: Sum 100.0% 42685.3 CPU seconds ( 263.490 sec/iter)
TIM: ====== =====================
TIM:
TIM: Timing of some individual parts
TIM: nonlocF 7.6% 3245.2 CPU seconds ( 20.032 sec/iter)
TIM: -vkbloop 1.1% 450.2 CPU seconds ( 2.779 sec/iter)
TIM: -newdd 6.5% 2789.5 CPU seconds ( 17.219 sec/iter)
TIM: Ewald 0.0% 1.1 CPU seconds ( 0.007 sec/iter)
TIM: cal_bec 2.2% 941.7 CPU seconds ( 5.813 sec/iter)
TIM: -loop1 1.3% 547.2 CPU seconds ( 3.378 sec/iter)
TIM: V_NL 2.3% 962.5 CPU seconds ( 5.941 sec/iter)
TIM: V_NL1 2.3% 963.6 CPU seconds ( 5.948 sec/iter)
TIM: V_NL2 1.0% 441.8 CPU seconds ( 2.727 sec/iter)
TIM:
TIM: Timing of individual parts of damden
TIM: damden 38.5% 16414.9 CPU seconds ( 101.326 sec/iter)
TIM: -addusdens 2.6% 1118.4 CPU seconds ( 6.904 sec/iter)
TIM: -nonlocF 7.6% 3245.2 CPU seconds ( 20.032 sec/iter)
TIM: -newd 5.3% 2259.6 CPU seconds ( 13.948 sec/iter)
TIM: --ddot 2.3% 982.1 CPU seconds ( 6.063 sec/iter)
TIM: -tidyup 12.4% 5284.7 CPU seconds ( 32.622 sec/iter)
TIM: H_diagonal 31.8% 13579.0 CPU seconds ( 83.821 sec/iter)
TIM: -apply_H 27.2% 11592.2 CPU seconds ( 71.557 sec/iter)
TIM: -vnlwav 6.2% 2628.8 CPU seconds ( 16.227 sec/iter)
TIM: -wf_FFT 16.6% 7093.6 CPU seconds ( 43.787 sec/iter)
TIM: -Updat_wf 0.2% 103.5 CPU seconds ( 0.639 sec/iter)
TIM: -diag_HEEV 0.0% 2.2 CPU seconds ( 0.014 sec/iter)
TIM: -BLAS_ops 4.7% 1996.5 CPU seconds ( 12.324 sec/iter)
TIM: -Restart 1.3% 540.7 CPU seconds ( 3.338 sec/iter)
TIM: -Eig. proj 0.0% 3.0 CPU seconds ( 0.018 sec/iter)
TIM: -Residual 1.3% 541.0 CPU seconds ( 3.340 sec/iter)
TIM: Subroutine apply_H was called 509 times ( 22.774 sec/call)
TIM: -Form_BHB 0.3% 107.6 CPU seconds ( 0.664 sec/iter)
TIM: -vec_rotat 1.0% 442.8 CPU seconds ( 2.734 sec/iter)
TIM: -residual 1.3% 541.0 CPU seconds ( 3.340 sec/iter)
TIM: MessPass 0.0% 17.7 CPU seconds ( 0.109 sec/iter)
clexit: exiting the program
PAR: msexit: Message-passing time= 17.706 CPU seconds
PAR: msexit halting Master

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PAR: Hosts in this parallel machine:

PAR: host no. 1 (hostid= 0) hostname= s02c4b06-gigabit1.sd

PAR: Initialized libtos using MPI

FILE_IO: Reading netCDF formatted input from file: ./tmpTEz2L8

Structure: lattice scaling factor = 1.00000000

Structure: no spherical constrained pair was found

tmp_read: ------------------------- input summary -------------------------

PAD: ecut (wave function cutoff) = 340.1000 eV

density_mixing: Updating charge using Pulay mixing

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