[CPMD-list] problems with TDDFT geometry optimizatioin
Eneritz Muguruza gonzalez
eneritz.muguruza at kcl.ac.uk
Fri Jun 10 10:57:43 CEST 2005
CPMD users,
I am doing TDDFT torsion constraint geometry optimization
calculations for an isolated molecule. I am calculating the relaxed
structures within an excited state at several torsional angles. For the
angles 180, 135, 45 and 0 everything goes more or less well, but for
the twisted tau=90 structure the geometry optimization crashes. At the
beginning of the geometry optimization the forces and energies go down
well, but at a certain step the energy drops drastically (to a value
similar to the one in the ground state) while the forces increase very
much (1 order of magnitude). Looking at the output file, at this point
the 2nd order perturbation energy goes to 0.
Does anybody know why this is happening? Is there some problem
with the code? How can it be solved?
I would really appreciate if somebody could give me a hint. Thanks!
Eneritz
I attach the output file so you can have a look.
-------------- next part --------------
Taking nodenames from "/home/emg/pyp/tddft/neutral/geo/leo-code/90/new/diis/new-restart/gdiis10/3211.node00.conf", number of nodes specified by -np
/opt/scali/bin/mpimon -stdin all /home/emg/cpmd/cpmd-leo-may04/cpmd.x input-90-geo1 -- node07 1 node07 1 node06 1 node06 1 node05 1 node05 1 node04 1 node04 1
PROGRAM CPMD STARTED AT: Sat Jun 4 19:51:09 2005
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*** ** *** ** **** ** ** ***
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VERSION 3.8.0
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Jul 23 2004 -- 14:58:13 ***
THE INPUT FILE IS: input-90-geo1
THIS JOB RUNS ON: node07
THE CURRENT DIRECTORY IS:
/home/emg/pyp/tddft/neutral/geo/leo-code/90/new/diis/new-restart/gdiis10
THE TEMPORARY DIRECTORY IS:
/home/emg/pyp/tddft/neutral/geo/leo-code/90/new/diis/new-restart/gdiis10
THE PROCESS ID IS: 7869
******************************************************************************
** INPUT FILE **
******************************************************************************
** &CPMD **
** OPTIMIZE GEOMETRY **
** TDDFT **
** HESSIAN UNIT **
** RESTART WAVEFUNCTION COORDINATES LINRES **
** ISOLATED MOLECULE **
** MAXSTEP **
** 999999 **
** MIRROR **
** &END **
** LANCZOS DIAGONALIZATION **
** LANCZOS PARAMETER **
** 3000 8 0 1E-6 **
** **
** &TDDFT **
** STATES SINGLET **
** 6 **
** TAMM-DANCOFF **
** DAVIDSON PARAMETER **
** 200 1.D-7 60 **
** ZMATRIX PARAMETER **
** 100 1.D-7 **
** DAVIDSON RDIIS **
** 40 3 1.D-2 **
** FORCE STATE **
** 2 **
** &END **
** **
** **
** &SYSTEM **
** POISSON TUCKERMAN **
** SYMMETRY **
** 0 **
** CELL **
** 34 .735294117 .735294117 0.0 0.0 0.0 **
** CUTOFF **
** 70.0 **
** &END **
** **
** &ATOMS **
** *C_MT_PBE KLEINMAN-BYLANDER **
** LMAX=P **
** 9 **
** 11.516455566609 10.786105283690 10.816930381024 **
** 12.503114313079 13.180405828333 11.799171158217 **
** 14.222045634112 13.450809684322 13.730367925338 **
** 16.952820994945 13.528675023889 13.646119818235 **
** 18.343436662000 13.437829971349 15.923726435144 **
** 20.965115374910 13.387182925575 15.925086869077 **
** 22.281313212840 13.468570697148 13.624520837997 **
** 20.945375365200 13.566511372232 11.332723109631 **
** 18.331059633422 13.617651856080 11.354164069117 **
** **
** *O_MT_PBE KLEINMAN-BYLANDER **
** LMAX=P **
** 3 **
** 24.863688469267 13.425789553608 13.479874907317 **
** 11.652473997003 8.680589138467 11.780087050494 **
** 10.507409203062 11.110228807368 8.431618816234 **
** **
** *H_MT_PBE KLEINMAN-BYLANDER **
** LMAX=S **
** 8 **
** 13.004855316169 14.318146534685 10.118350275239 **
** 13.613276311882 12.560660689675 15.521727152050 **
** 17.317417945850 13.379537971112 17.716391508733 **
** 22.003426886039 13.274476934767 17.711675331694 **
** 22.003214912163 13.573441404027 9.560080274100 **
** 17.303867659829 13.652286197597 9.564149442957 **
** 10.030727736347 9.382274323344 7.909512197470 **
** 25.553725417970 13.314238314750 15.200070385853 **
** CONSTRAINTS **
** FIX STRUCTURE **
** 1 **
** TORSION 4 3 2 1 90 **
** END CONSTRAINTS **
** **
** &END **
** **
** &DFT **
** NEWCODE **
** FUNCTIONAL PBE **
** GC-CUTOFF **
** 1.0E-06 **
** &END **
******************************************************************************
******************************************************************************
OPTIMIZATION OF IONIC POSITIONS
LINEAR RESPONSE TO TIME-DEPENDENT DFT
PATH TO THE RESTART FILES: ./
RESTART WITH OLD ORBITALS
RESTART WITH OLD ION POSITIONS
RESTART WITH OLD LINEAR RESPONSE VECTORS
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 999999 STEPS
PRINT INTERMEDIATE RESULTS EVERY 1000000 STEPS
STORE INTERMEDIATE RESULTS EVERY 1000000 STEPS
STORE INTERMEDIATE RESULTS EVERY ****** SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING AN ISOLATED MOLECULE
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04
GEOMETRY OPTIMIZATION BY GDIIS/BFGS
SIZE OF GDIIS MATRIX: 5
INITIAL HESSIAN IS UNIT MATRIX
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-06
EXCHANGE ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
CORRELATION ENERGY
[PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 2992 kBYTES ***
>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<<
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 11.650399 10.748936 10.754233 3
2 C 12.637058 13.143236 11.736473 3
3 C 14.355989 13.413640 13.667670 3
4 C 17.086765 13.491505 13.583422 3
5 C 18.477380 13.400660 15.861029 3
6 C 21.099059 13.350013 15.862389 3
7 C 22.415257 13.431401 13.561823 3
8 C 21.079319 13.529342 11.270025 3
9 C 18.465003 13.580482 11.291466 3
10 O 24.997632 13.388620 13.417177 3
11 O 11.786418 8.643419 11.717389 3
12 O 10.641353 11.073059 8.368921 3
13 H 13.138799 14.280977 10.055653 3
14 H 13.747220 12.523491 15.459029 3
15 H 17.451362 13.342368 17.653694 3
16 H 22.137370 13.237307 17.648978 3
17 H 22.137158 13.536272 9.497383 3
18 H 17.437811 13.615117 9.501452 3
19 H 10.164671 9.345105 7.846814 3
20 H 25.687669 13.277069 15.137373 3
****************************************************************
NUMBER OF STATES: 31
NUMBER OF ELECTRONS: 62.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0
============================================================
| Pseudopotential Report Mon Sep 17 12:03:11 2001 |
------------------------------------------------------------
| Atomic Symbol : C |
| Atomic Number : 6 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : 0.6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 2.0000 |
| Full Potential Total Energy -37.748221 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.2300 -0.50506 |
| 2 P 1.2300 -0.19451 |
| 3 D 1.2300 -0.19451 |
| Number of Mesh Points : 615 |
| Pseudoatom Total Energy -5.361882 |
============================================================
============================================================
| Pseudopotential Report Tue Nov 12 09:58:06 1996 |
------------------------------------------------------------
| Atomic Symbol : O |
| Atomic Number : 8 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 4.0000 |
| Full Potential Total Energy -74.943856 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.0500 -.87882 |
| 2 P 1.0500 -.33215 |
| 3 D 1.0500 -.33215 |
| Number of Mesh Points : 631 |
| Pseudoatom Total Energy -15.773631 |
============================================================
============================================================
| Pseudopotential Report Mon Jun 3 16:31:29 2002 |
| Martins-Trouiller Type |
------------------------------------------------------------
| Atomic Symbol : H |
| Atomic Number : 1 |
| Valence Charge : 1 |
| Number of valence states : 1 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Ceperley-Alder |
| Exchange GC : Perdew-Burke-Ernzerhof |
| Correlation GC : Perdew-Burke-Ernzerhof |
| n l Rc occ energy |
| 1 S .500 1.0000 -.23879 |
| Radial Functions Stored on Logarithmic Grids |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* O 15.9994 1.2000 NO KLEINMAN S NONLOCAL *
* P LOCAL *
* H 1.0080 1.2000 NO S LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 13148 105025 24 437 1741 4 1
1 13143 105107 24 438 1742 4 1
2 13141 105109 24 438 1742 4 1
3 13137 105112 24 438 1740 3 1
4 13133 105118 24 438 1740 4 1
5 13134 105106 24 436 1740 4 1
6 13136 105108 24 436 1740 4 1
7 13130 105108 24 436 1740 4 1
G=0 COMPONENT ON PROCESSOR : 0
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 13872 kBYTES ***
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 17892 kBYTES ***
************************** SUPERCELL ***************************
THIS IS AN ISOLATED SYSTEM CALCULATION
POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA
SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000
SYMMETRY: ORTHORHOMBIC
LATTICE CONSTANT(a.u.): 34.00000
CELL DIMENSION: 34.0000 0.7353 0.7353 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 21249.99996
LATTICE VECTOR A1(BOHR): 34.0000 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 25.0000 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 25.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0294 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0400 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0400
REAL SPACE MESH: 192 144 144
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 105102
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 840793
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 24564 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 39640 kBYTES ***
*** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 43312 kBYTES ***
GENERATE ATOMIC BASIS SET
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 6.09 SECONDS
*********************** LINEAR RESPONSE ************************
Step size for numeric dmu/dn : 0.500E-02
Number of calculations for dmu/dn : 2
Maximum number of optimisation steps: 1000
Threshold for Hessian (Preconditioner) 0.5000
Optimizer for LR equations AUTOMATIC
Switch from PCG to ODIIS at 0.1000E-01
Step length 0.1000
Convergence criteria 0.1000E-04
****************************************************************
*************************** TDDFT ****************************
Step size for numeric dmu/dn : 0.500E-02
Number of calculations for dmu/dn : 2
Tamm-Dancoff Approximation
Diagonalization Method DAVIDSON
Max. number of iterations 200
Convergence criteria 0.100E-06
Max. size of Davidson matrix 60
Number of Singlet States 6
Forces calculated for state 2
****************************************************************
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 44016 kBYTES ***
RV30! NUMBER OF STATES HAS CHANGED 37 31
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 88960 kBYTES ***
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 11.650399 10.748936 10.754233
2 C 12.637058 13.143236 11.736473
3 C 14.355989 13.413640 13.667670
4 C 17.086765 13.491505 13.583422
5 C 18.477380 13.400660 15.861029
6 C 21.099059 13.350013 15.862389
7 C 22.415257 13.431401 13.561823
8 C 21.079319 13.529342 11.270025
9 C 18.465003 13.580482 11.291466
10 O 24.997632 13.388620 13.417177
11 O 11.786418 8.643419 11.717389
12 O 10.641353 11.073059 8.368921
13 H 13.138799 14.280977 10.055653
14 H 13.747220 12.523491 15.459029
15 H 17.451362 13.342368 17.653694
16 H 22.137370 13.237307 17.648978
17 H 22.137158 13.536272 9.497383
18 H 17.437811 13.615117 9.501452
19 H 10.164671 9.345105 7.846814
20 H 25.687669 13.277069 15.137373
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 53
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 89.28463 -7.153682E-01
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 11.650399 10.748936 10.754233
2 C 12.637058 13.143236 11.736473
3 C 14.355989 13.413640 13.667670
4 C 17.086765 13.491505 13.583422
5 C 18.477380 13.400660 15.861029
6 C 21.099059 13.350013 15.862389
7 C 22.415257 13.431401 13.561823
8 C 21.079319 13.529342 11.270025
9 C 18.465003 13.580482 11.291466
10 O 24.997632 13.388620 13.417177
11 O 11.786418 8.643419 11.717389
12 O 10.641353 11.073059 8.368921
13 H 13.138799 14.280977 10.055653
14 H 13.747220 12.523491 15.459029
15 H 17.451362 13.342368 17.653694
16 H 22.137370 13.237307 17.648978
17 H 22.137158 13.536272 9.497383
18 H 17.437811 13.615117 9.501452
19 H 10.164671 9.345105 7.846814
20 H 25.687669 13.277069 15.137373
****************************************************************
CPU TIME FOR INITIALIZATION 8.95 SECONDS
================================================================
= GEOMETRY OPTIMIZATION =
================================================================
NFI GEMAX CNORM ETOT DETOT TCPU
EWALD SUM IN REAL SPACE OVER 1* 1* 1 CELLS
1 7.311E-06 3.943E-07 -103.776783 -1.038E+02 15.76
2 1.429E-05 2.109E-07 -103.776783 -6.061E-08 17.46
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.12160343E-01 180.59
2 0 12 0.26033467E-02 182.33
3 0 18 0.13196001E-02 184.22
4 0 24 0.94009742E-03 186.90
5 0 30 0.39802839E-03 191.23
6 0 36 0.13287981E-03 193.63
7 0 42 0.12365406E-03 196.76
8 0 48 0.18409967E-03 201.28
9 0 54 0.27412842E-03 205.34
10 0 60 0.29746344E-03 209.65
11 0 12 0.11012926E-03 182.79
12 0 18 0.61963173E-04 185.33
13 0 24 0.35428662E-04 187.54
14 1 30 0.21221227E-04 190.05
15 2 35 0.15202615E-04 161.27
16 3 39 0.10828262E-04 133.16
17 3 42 0.10793059E-04 102.21
18 3 45 0.13904076E-04 104.94
19 3 48 0.17044939E-04 106.63
20 3 51 0.17683925E-04 107.88
21 3 54 0.15481433E-04 110.37
22 3 57 0.95283782E-05 111.40
23 4 60 0.64376744E-05 121.48
24 4 8 0.31966142E-05 60.83
25 4 10 0.19292484E-05 59.93
26 4 12 0.11447011E-05 61.22
27 5 14 0.68325228E-06 61.98
28 6 15 0.33823255E-07 31.73
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.69 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.005235 0.000180 -0.05468396 0.000 31.040
2 0.002947 0.000066 -0.07050880 -0.1582E-01 31.030
3 0.002179 0.000054 -0.07483662 -0.4328E-02 31.150
4 0.001356 0.000048 -0.07961625 -0.4780E-02 31.260
5 0.000891 0.000039 -0.08384163 -0.4225E-02 31.440
6 0.000573 0.000029 -0.08702725 -0.3186E-02 31.590
7 0.000406 0.000019 -0.08884610 -0.1819E-02 31.750
8 0.000295 0.000012 -0.08971217 -0.8661E-03 31.840
9 0.000207 0.000008 -0.09004412 -0.3319E-03 31.980
10 0.000138 0.000006 -0.09018884 -0.1447E-03 32.130
11 0.000089 0.000004 -0.09026089 -0.7204E-04 31.240
12 0.000060 0.000002 -0.09029047 -0.2958E-04 32.060
13 0.000043 0.000002 -0.09030121 -0.1074E-04 32.060
14 0.000024 0.000001 -0.09030523 -0.4020E-05 32.050
15 0.000015 0.000001 -0.09030695 -0.1722E-05 32.050
16 0.000010 0.000000 -0.09030774 -0.7894E-06 29.800
======== 2nd Order Perturbation Energy -0.09030774 =========
======== Equad(2) Hartree 0.01946088 =========
======== Equad(2) XC -0.00267736 =========
======== Equad(2) (H-e) 0.02259456 =========
======== Elin(2) -0.07877570 =========
======== Eind(2) -0.05091012 =========
TIME FOR TDDFT FORCE CALCULATION [s] 603.350
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.6504 10.7489 10.7542 0.248E-02 -0.109E-01 -0.460E-02
2 C 12.6371 13.1432 11.7365 -0.311E-01 -0.350E-02 0.388E-01
3 C 14.3560 13.4136 13.6677 0.269E-01 0.219E-01 -0.295E-01
4 C 17.0868 13.4915 13.5834 -0.161E-01 -0.171E-01 0.118E-02
5 C 18.4774 13.4007 15.8610 0.129E-02 0.329E-02 -0.878E-03
6 C 21.0991 13.3500 15.8624 -0.294E-03 -0.721E-03 -0.430E-02
7 C 22.4153 13.4314 13.5618 -0.927E-03 0.290E-02 0.580E-02
8 C 21.0793 13.5293 11.2700 -0.706E-02 -0.412E-03 0.131E-03
9 C 18.4650 13.5805 11.2915 0.634E-02 0.490E-02 0.558E-02
10 O 24.9976 13.3886 13.4172 0.102E-02 -0.527E-03 -0.247E-03
11 O 11.7864 8.6434 11.7174 0.204E-02 0.120E-01 -0.949E-02
12 O 10.6414 11.0731 8.3689 0.400E-02 0.151E-02 0.172E-02
13 H 13.1388 14.2810 10.0557 0.918E-02 -0.987E-02 0.181E-03
14 H 13.7472 12.5235 15.4590 0.308E-03 -0.776E-03 -0.400E-02
15 H 17.4514 13.3424 17.6537 0.339E-03 0.320E-03 -0.376E-03
16 H 22.1374 13.2373 17.6490 -0.258E-03 -0.838E-03 -0.238E-03
17 H 22.1372 13.5363 9.4974 -0.223E-03 -0.267E-02 0.107E-03
18 H 17.4378 13.6151 9.5015 0.207E-02 0.569E-03 0.910E-03
19 H 10.1647 9.3451 7.8468 0.874E-03 0.116E-03 0.624E-03
20 H 25.6877 13.2771 15.1374 -0.976E-03 -0.138E-03 -0.165E-02
****************************************************************
*** TOTAL STEP NR. 2 GEOMETRY STEP NR. 1 ***
*** GNMAX= 7.104666E-02 ETOT= -103.652308 ***
*** GNORM= 1.943851E-02 DETOT= 0.000E+00 ***
*** CNSTR= 4.880699E-02 TCPU= 4905.42 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 89.28463 -7.153682E-01
****************************************************************
1 1.995E-03 3.010E-04 -103.755730 2.105E-02 16.85
2 7.237E-04 1.017E-04 -103.778403 -2.267E-02 16.94
3 6.245E-04 4.451E-05 -103.780175 -1.773E-03 17.05
4 5.168E-04 1.943E-05 -103.780599 -4.233E-04 17.19
5 3.306E-04 8.903E-06 -103.780712 -1.131E-04 17.31
6 1.349E-04 5.614E-06 -103.780748 -3.642E-05 17.51
7 8.658E-05 4.053E-06 -103.780766 -1.756E-05 17.67
8 6.776E-05 2.654E-06 -103.780777 -1.149E-05 17.84
9 4.926E-05 1.815E-06 -103.780783 -5.439E-06 16.98
10 3.723E-05 1.351E-06 -103.780786 -2.877E-06 18.13
11 3.062E-05 1.046E-06 -103.780787 -1.936E-06 18.09
12 2.695E-05 7.961E-07 -103.780789 -1.254E-06 18.11
13 2.140E-05 6.205E-07 -103.780790 -8.713E-07 18.58
14 1.694E-05 4.905E-07 -103.780790 -5.315E-07 18.53
15 1.442E-05 3.750E-07 -103.780790 -3.441E-07 18.57
16 1.044E-05 2.850E-07 -103.780791 -1.969E-07 18.59
17 7.003E-06 2.220E-07 -103.780791 -1.025E-07 18.61
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.61855159E-01 180.17
2 0 12 0.18654326E-01 182.03
3 0 18 0.14070947E-01 185.31
4 0 24 0.15805698E-01 187.47
5 0 30 0.11460779E-01 190.02
6 0 36 0.65209569E-02 194.09
7 0 42 0.41167525E-02 197.57
8 0 48 0.28131464E-02 199.79
9 0 54 0.15046933E-02 205.33
10 0 60 0.10325976E-02 210.62
11 0 12 0.49725899E-03 182.79
12 0 18 0.32322861E-03 183.92
13 0 24 0.17202439E-03 186.87
14 0 30 0.10020281E-03 190.46
15 1 36 0.76762782E-04 193.75
16 1 41 0.73018935E-04 164.40
17 1 46 0.75326668E-04 167.83
18 1 51 0.72985291E-04 172.04
19 1 56 0.64309087E-04 174.12
20 1 60 0.32107812E-04 150.97
21 3 11 0.21806121E-04 151.90
22 3 14 0.15162291E-04 92.05
23 3 17 0.11221452E-04 92.87
24 3 20 0.77928215E-05 94.30
25 3 23 0.58479337E-05 94.86
26 3 26 0.37866923E-05 96.26
27 4 29 0.25144504E-05 97.10
28 4 31 0.17240118E-05 66.94
29 4 33 0.15106159E-05 66.81
30 4 35 0.14101091E-05 68.45
31 4 37 0.15457747E-05 69.28
32 4 39 0.17121339E-05 69.78
33 4 41 0.18967175E-05 71.35
34 4 43 0.18784465E-05 72.33
35 4 45 0.14330958E-05 72.91
36 4 47 0.77835031E-06 74.21
37 4 49 0.66184749E-06 75.45
38 4 51 0.50486178E-06 76.56
39 4 53 0.37784034E-06 77.56
40 4 55 0.15509136E-06 78.02
41 5 57 0.12467853E-06 79.79
42 6 58 0.77864705E-07 48.05
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.82 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.005471 0.000188 -0.05914258 0.000 30.910
2 0.003042 0.000070 -0.07718000 -0.1804E-01 31.000
3 0.002262 0.000057 -0.08201772 -0.4838E-02 31.170
4 0.001437 0.000051 -0.08730019 -0.5282E-02 31.250
5 0.000942 0.000041 -0.09197207 -0.4672E-02 31.430
6 0.000607 0.000031 -0.09560650 -0.3634E-02 31.540
7 0.000462 0.000020 -0.09771662 -0.2110E-02 31.730
8 0.000331 0.000013 -0.09871243 -0.9958E-03 31.820
9 0.000243 0.000009 -0.09909040 -0.3780E-03 31.939
10 0.000151 0.000006 -0.09925633 -0.1659E-03 32.100
11 0.000097 0.000004 -0.09933847 -0.8213E-04 32.101
12 0.000059 0.000003 -0.09937346 -0.3499E-04 32.120
13 0.000040 0.000002 -0.09938623 -0.1278E-04 32.140
14 0.000033 0.000001 -0.09939090 -0.4666E-05 31.180
15 0.000020 0.000001 -0.09939289 -0.1987E-05 32.150
16 0.000011 0.000000 -0.09939375 -0.8660E-06 32.040
17 0.000007 0.000000 -0.09939422 -0.4674E-06 29.780
======== 2nd Order Perturbation Energy -0.09939422 =========
======== Equad(2) Hartree 0.02272447 =========
======== Equad(2) XC -0.00285876 =========
======== Equad(2) (H-e) 0.02469979 =========
======== Elin(2) -0.08914098 =========
======== Eind(2) -0.05481874 =========
TIME FOR TDDFT FORCE CALCULATION [s] 635.810
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.6406 10.7539 10.7639 0.877E-03 -0.577E-02 -0.222E-02
2 C 12.6640 13.1523 11.7068 -0.270E-01 0.711E-02 0.233E-01
3 C 14.3399 13.3841 13.6872 0.189E-01 0.114E-01 -0.156E-01
4 C 17.0931 13.5110 13.5816 -0.979E-02 -0.141E-01 -0.110E-02
5 C 18.4768 13.3993 15.8614 0.194E-03 0.234E-02 -0.321E-03
6 C 21.0992 13.3503 15.8642 -0.429E-03 -0.528E-03 -0.302E-02
7 C 22.4156 13.4302 13.5594 -0.689E-03 0.277E-02 0.367E-02
8 C 21.0823 13.5295 11.2700 -0.491E-02 -0.265E-03 0.120E-02
9 C 18.4624 13.5784 11.2891 0.440E-02 0.316E-02 0.429E-02
10 O 24.9972 13.3888 13.4173 0.305E-03 -0.236E-03 -0.289E-03
11 O 11.7856 8.6384 11.7214 0.330E-02 0.509E-02 -0.796E-02
12 O 10.6397 11.0724 8.3682 0.427E-02 0.876E-03 0.619E-03
13 H 13.1350 14.2851 10.0556 0.518E-02 -0.143E-01 0.737E-02
14 H 13.7471 12.5238 15.4607 0.342E-02 0.446E-02 -0.984E-02
15 H 17.4512 13.3422 17.6539 0.464E-03 0.472E-03 -0.309E-03
16 H 22.1375 13.2377 17.6491 -0.611E-03 -0.810E-03 -0.652E-03
17 H 22.1373 13.5374 9.4973 -0.590E-03 -0.255E-02 0.431E-03
18 H 17.4369 13.6149 9.5011 0.240E-02 0.854E-03 0.152E-02
19 H 10.1643 9.3451 7.8466 0.853E-03 0.473E-03 0.437E-03
20 H 25.6881 13.2771 15.1381 -0.779E-03 -0.137E-03 -0.145E-02
****************************************************************
*** TOTAL STEP NR. 19 GEOMETRY STEP NR. 2 ***
*** GNMAX= 2.266178E-01 [2.97E-02] ETOT= -103.656046 ***
*** GNORM= 4.817647E-02 DETOT= -3.739E-03 ***
*** CNSTR= 2.380569E-01 TCPU= 6786.92 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 93.69283 3.692832E+00
****************************************************************
1 1.817E-03 2.840E-04 -103.755783 2.501E-02 16.90
2 8.321E-04 9.334E-05 -103.775003 -1.922E-02 16.99
3 6.943E-04 4.757E-05 -103.776581 -1.579E-03 16.72
4 5.890E-04 2.106E-05 -103.777043 -4.613E-04 17.26
5 4.203E-04 1.043E-05 -103.777166 -1.236E-04 17.43
6 2.320E-04 6.660E-06 -103.777213 -4.675E-05 17.54
7 1.354E-04 4.970E-06 -103.777237 -2.383E-05 17.70
8 1.018E-04 3.270E-06 -103.777254 -1.730E-05 17.15
9 5.779E-05 2.066E-06 -103.777263 -8.338E-06 17.69
10 3.548E-05 1.410E-06 -103.777266 -3.320E-06 18.08
11 2.771E-05 1.041E-06 -103.777268 -1.696E-06 18.05
12 2.242E-05 7.643E-07 -103.777268 -9.508E-07 18.57
13 1.847E-05 5.428E-07 -103.777269 -5.853E-07 18.58
14 1.422E-05 3.893E-07 -103.777269 -3.323E-07 18.54
15 1.179E-05 2.920E-07 -103.777270 -1.618E-07 18.56
16 1.005E-05 2.224E-07 -103.777270 -9.495E-08 18.53
17 6.981E-06 1.709E-07 -103.777270 -5.434E-08 18.57
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.53212113E-01 179.78
2 0 12 0.15219347E-01 181.71
3 0 18 0.13191375E-01 185.23
4 0 24 0.12883032E-01 187.61
5 0 30 0.99309032E-02 189.80
6 0 36 0.83102883E-02 193.76
7 0 42 0.57550594E-02 197.75
8 0 48 0.39504193E-02 200.46
9 0 54 0.20270142E-02 205.89
10 0 60 0.97485181E-03 210.20
11 0 12 0.47714715E-03 182.40
12 0 18 0.31975626E-03 185.09
13 0 24 0.17830922E-03 187.27
14 1 30 0.11078200E-03 190.21
15 1 35 0.79664513E-04 162.51
16 1 40 0.44544397E-04 164.31
17 1 45 0.24150073E-04 167.29
18 1 50 0.13007314E-04 171.25
19 1 55 0.89339597E-05 174.08
20 2 60 0.47946302E-05 180.96
21 2 10 0.25754450E-05 121.80
22 2 14 0.15954401E-05 122.49
23 3 18 0.13673724E-05 124.05
24 3 21 0.11934358E-05 93.96
25 4 24 0.86750763E-06 95.05
26 5 26 0.55836303E-06 65.44
27 5 27 0.33940104E-06 34.74
28 5 28 0.18960732E-06 35.04
29 5 29 0.12243462E-06 35.24
30 6 30 0.81841845E-07 35.54
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.85 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.005720 0.000191 -0.06224392 0.000 30.951
2 0.003203 0.000073 -0.08157577 -0.1933E-01 31.000
3 0.002344 0.000058 -0.08667674 -0.5101E-02 31.180
4 0.001527 0.000052 -0.09213548 -0.5459E-02 31.270
5 0.001014 0.000042 -0.09699337 -0.4858E-02 31.391
6 0.000651 0.000032 -0.10088146 -0.3888E-02 31.600
7 0.000484 0.000021 -0.10314984 -0.2268E-02 31.670
8 0.000350 0.000014 -0.10424410 -0.1094E-02 31.811
9 0.000243 0.000010 -0.10467405 -0.4300E-03 31.939
10 0.000164 0.000007 -0.10486801 -0.1940E-03 32.049
11 0.000108 0.000004 -0.10496387 -0.9586E-04 31.551
12 0.000069 0.000003 -0.10500447 -0.4059E-04 32.061
13 0.000050 0.000002 -0.10501961 -0.1515E-04 32.029
14 0.000030 0.000001 -0.10502521 -0.5600E-05 32.029
15 0.000020 0.000001 -0.10502751 -0.2298E-05 32.041
16 0.000012 0.000001 -0.10502851 -0.9997E-06 32.020
17 0.000009 0.000000 -0.10502903 -0.5155E-06 29.721
======== 2nd Order Perturbation Energy -0.10502903 =========
======== Equad(2) Hartree 0.02513425 =========
======== Equad(2) XC -0.00307979 =========
======== Equad(2) (H-e) 0.02536155 =========
======== Elin(2) -0.09484311 =========
======== Eind(2) -0.05760192 =========
TIME FOR TDDFT FORCE CALCULATION [s] 635.760
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.6618 10.7585 10.7485 0.571E-02 0.939E-02 -0.898E-02
2 C 12.6530 13.1368 11.7104 -0.347E-01 -0.382E-02 0.255E-01
3 C 14.3311 13.4176 13.6931 0.202E-01 0.165E-01 -0.164E-01
4 C 17.1061 13.4937 13.5830 -0.316E-02 -0.175E-01 0.847E-03
5 C 18.4761 13.3969 15.8619 -0.174E-02 0.383E-02 -0.137E-02
6 C 21.0995 13.3508 15.8673 -0.584E-03 -0.219E-03 -0.171E-03
7 C 22.4163 13.4279 13.5553 -0.276E-03 0.237E-02 0.588E-03
8 C 21.0874 13.5298 11.2695 0.521E-03 -0.212E-03 0.217E-02
9 C 18.4578 13.5750 11.2850 -0.231E-02 0.475E-02 0.170E-02
10 O 24.9966 13.3892 13.4175 -0.612E-03 -0.105E-03 -0.928E-03
11 O 11.7835 8.6307 11.7287 0.251E-02 -0.519E-02 -0.156E-02
12 O 10.6363 11.0714 8.3671 0.279E-02 0.389E-03 0.105E-02
13 H 13.1287 14.2945 10.0532 0.690E-02 -0.108E-01 0.293E-02
14 H 13.7459 12.5228 15.4658 0.237E-02 0.263E-02 -0.714E-02
15 H 17.4509 13.3419 17.6541 0.697E-03 0.369E-03 -0.201E-03
16 H 22.1378 13.2383 17.6494 -0.100E-02 -0.112E-02 -0.123E-02
17 H 22.1375 13.5395 9.4972 -0.124E-02 -0.264E-02 0.110E-02
18 H 17.4351 13.6143 9.5001 0.315E-02 0.652E-03 0.240E-02
19 H 10.1636 9.3449 7.8461 0.100E-02 0.118E-02 0.256E-03
20 H 25.6888 13.2772 15.1394 -0.337E-03 -0.192E-03 -0.720E-03
****************************************************************
*** TOTAL STEP NR. 36 GEOMETRY STEP NR. 3 ***
*** GNMAX= 2.583672E-02 [3.36E-02] ETOT= -103.655485 ***
*** GNORM= 5.391426E-03 DETOT= 5.612E-04 ***
*** CNSTR= 4.230660E-02 TCPU= 5687.54 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.66217 6.621723E-01
****************************************************************
1 6.745E-04 9.396E-05 -103.774537 2.733E-03 16.91
2 3.103E-04 3.086E-05 -103.776656 -2.119E-03 17.01
3 1.870E-04 1.531E-05 -103.776827 -1.712E-04 17.09
4 1.799E-04 6.698E-06 -103.776875 -4.816E-05 17.12
5 1.215E-04 3.259E-06 -103.776888 -1.302E-05 17.42
6 7.146E-05 2.145E-06 -103.776893 -4.792E-06 17.56
7 4.337E-05 1.608E-06 -103.776895 -2.643E-06 17.65
8 3.271E-05 1.049E-06 -103.776897 -1.927E-06 17.81
9 2.092E-05 6.686E-07 -103.776898 -9.165E-07 18.00
10 1.352E-05 4.867E-07 -103.776899 -3.998E-07 18.58
11 1.039E-05 3.805E-07 -103.776899 -2.277E-07 18.60
12 8.936E-06 2.830E-07 -103.776899 -1.434E-07 18.57
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.55805011E-01 180.60
2 0 12 0.16216090E-01 182.11
3 0 18 0.84962718E-02 185.72
4 0 24 0.63852902E-02 187.84
5 0 30 0.24237971E-02 190.98
6 0 36 0.10713351E-02 193.22
7 0 42 0.43692802E-03 197.04
8 0 48 0.24069714E-03 200.09
9 0 54 0.14943673E-03 205.73
10 0 60 0.85575789E-04 209.76
11 0 12 0.39937183E-04 182.86
12 0 18 0.30582278E-04 184.98
13 1 24 0.22253447E-04 186.99
14 1 29 0.17025326E-04 159.32
15 1 34 0.13695245E-04 161.66
16 1 39 0.76432301E-05 163.99
17 1 44 0.36059790E-05 167.39
18 1 49 0.21553948E-05 170.48
19 2 54 0.15758902E-05 174.07
20 2 58 0.13210766E-05 144.04
21 2 60 0.84447917E-06 92.36
22 3 10 0.52020696E-06 121.76
23 5 13 0.28080948E-06 91.08
24 6 14 0.71977567E-07 31.36
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.88 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.005927 0.000189 -0.06456388 0.000 30.811
2 0.003224 0.000074 -0.08485061 -0.2029E-01 30.350
3 0.002397 0.000060 -0.09019485 -0.5344E-02 30.900
4 0.001564 0.000053 -0.09586910 -0.5674E-02 31.189
5 0.001020 0.000043 -0.10095397 -0.5085E-02 31.311
6 0.000659 0.000033 -0.10502950 -0.4076E-02 31.529
7 0.000509 0.000022 -0.10743039 -0.2401E-02 31.740
8 0.000373 0.000015 -0.10859957 -0.1169E-02 31.781
9 0.000260 0.000010 -0.10906129 -0.4617E-03 31.969
10 0.000171 0.000007 -0.10926866 -0.2074E-03 32.080
11 0.000114 0.000005 -0.10937204 -0.1034E-03 31.201
12 0.000068 0.000003 -0.10941617 -0.4413E-04 32.039
13 0.000049 0.000002 -0.10943301 -0.1684E-04 32.070
14 0.000030 0.000001 -0.10943934 -0.6335E-05 31.570
15 0.000019 0.000001 -0.10944196 -0.2615E-05 32.090
16 0.000011 0.000001 -0.10944309 -0.1134E-05 32.080
17 0.000010 0.000000 -0.10944366 -0.5723E-06 29.830
======== 2nd Order Perturbation Energy -0.10944366 =========
======== Equad(2) Hartree 0.02690996 =========
======== Equad(2) XC -0.00318543 =========
======== Equad(2) (H-e) 0.02601187 =========
======== Elin(2) -0.09948514 =========
======== Eind(2) -0.05969493 =========
TIME FOR TDDFT FORCE CALCULATION [s] 633.631
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.6677 10.7532 10.7461 0.677E-02 0.549E-02 -0.832E-02
2 C 12.6594 13.1327 11.7072 -0.341E-01 -0.445E-02 0.261E-01
3 C 14.3234 13.4263 13.6969 0.185E-01 0.167E-01 -0.173E-01
4 C 17.1092 13.4925 13.5839 -0.181E-02 -0.181E-01 0.960E-03
5 C 18.4770 13.3946 15.8628 -0.122E-02 0.388E-02 -0.104E-02
6 C 21.0998 13.3510 15.8677 -0.111E-02 0.885E-04 -0.840E-04
7 C 22.4165 13.4264 13.5546 -0.108E-03 0.208E-02 0.675E-03
8 C 21.0875 13.5299 11.2683 0.233E-03 -0.685E-04 0.188E-02
9 C 18.4587 13.5720 11.2837 -0.180E-02 0.482E-02 0.128E-02
10 O 24.9969 13.3893 13.4180 -0.825E-03 -0.212E-03 -0.638E-03
11 O 11.7820 8.6329 11.7301 0.212E-02 -0.196E-02 -0.230E-02
12 O 10.6346 11.0711 8.3665 0.217E-02 0.100E-02 0.716E-03
13 H 13.1243 14.3010 10.0516 0.654E-02 -0.989E-02 0.238E-02
14 H 13.7446 12.5215 15.4699 0.222E-02 0.256E-02 -0.597E-02
15 H 17.4505 13.3417 17.6543 0.628E-03 0.380E-03 -0.221E-03
16 H 22.1384 13.2390 17.6501 -0.991E-03 -0.124E-02 -0.112E-02
17 H 22.1382 13.5411 9.4965 -0.126E-02 -0.264E-02 0.118E-02
18 H 17.4333 13.6139 9.4988 0.285E-02 0.704E-03 0.194E-02
19 H 10.1630 9.3442 7.8459 0.119E-02 0.121E-02 0.483E-03
20 H 25.6891 13.2774 15.1399 -0.335E-03 -0.192E-03 -0.748E-03
****************************************************************
*** TOTAL STEP NR. 48 GEOMETRY STEP NR. 4 ***
*** GNMAX= 1.357891E-02 [8.71E-03] ETOT= -103.655964 ***
*** GNORM= 3.931473E-03 DETOT= -4.790E-04 ***
*** CNSTR= 3.023866E-02 TCPU= 5068.51 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.48029 4.802858E-01
****************************************************************
1 1.158E-03 1.771E-04 -103.767538 9.361E-03 17.44
2 6.214E-04 5.832E-05 -103.775147 -7.609E-03 16.94
3 2.395E-04 2.850E-05 -103.775765 -6.186E-04 17.08
4 2.741E-04 1.193E-05 -103.775937 -1.712E-04 17.22
5 2.098E-04 5.982E-06 -103.775980 -4.335E-05 17.41
6 1.326E-04 4.011E-06 -103.775997 -1.708E-05 17.55
7 8.920E-05 3.022E-06 -103.776007 -9.447E-06 17.67
8 6.928E-05 1.981E-06 -103.776014 -7.005E-06 17.83
9 4.864E-05 1.288E-06 -103.776017 -3.424E-06 17.95
10 3.282E-05 9.627E-07 -103.776019 -1.539E-06 18.13
11 2.578E-05 7.557E-07 -103.776019 -9.449E-07 18.10
12 2.309E-05 5.630E-07 -103.776020 -5.956E-07 18.55
13 1.976E-05 4.163E-07 -103.776020 -3.702E-07 18.53
14 1.559E-05 3.132E-07 -103.776021 -2.122E-07 17.69
15 1.224E-05 2.463E-07 -103.776021 -1.174E-07 18.30
16 9.084E-06 1.976E-07 -103.776021 -7.511E-08 18.55
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.73166540E-01 180.59
2 0 12 0.23292397E-01 181.82
3 0 18 0.16667562E-01 184.85
4 0 24 0.18075932E-01 187.86
5 0 30 0.13843294E-01 190.32
6 0 36 0.80491824E-02 192.77
7 0 42 0.49563494E-02 197.81
8 0 48 0.25813378E-02 201.71
9 0 54 0.15218802E-02 205.45
10 0 60 0.13080354E-02 211.13
11 0 12 0.71706911E-03 182.19
12 0 18 0.56062007E-03 185.33
13 1 24 0.36272163E-03 187.79
14 1 29 0.23804531E-03 158.68
15 1 34 0.20682713E-03 160.66
16 1 39 0.11438582E-03 163.94
17 1 44 0.52510467E-04 167.77
18 2 49 0.24238646E-04 171.21
19 3 53 0.15117664E-04 141.03
20 3 56 0.77191296E-05 111.76
21 3 59 0.49871935E-05 112.93
22 3 60 0.26536049E-05 62.59
23 3 9 0.12085671E-05 90.67
24 4 12 0.74456268E-06 91.89
25 6 14 0.56630715E-07 62.05
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.72 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006306 0.000199 -0.06945289 0.000 30.869
2 0.003395 0.000078 -0.09208320 -0.2263E-01 30.980
3 0.002495 0.000062 -0.09792400 -0.5841E-02 30.781
4 0.001611 0.000055 -0.10404900 -0.6125E-02 31.209
5 0.001066 0.000045 -0.10956901 -0.5520E-02 31.371
6 0.000695 0.000034 -0.11407994 -0.4511E-02 31.469
7 0.000557 0.000023 -0.11679726 -0.2717E-02 31.660
8 0.000412 0.000016 -0.11813779 -0.1341E-02 31.189
9 0.000291 0.000011 -0.11867025 -0.5325E-03 31.580
10 0.000191 0.000007 -0.11891172 -0.2415E-03 32.000
11 0.000127 0.000005 -0.11903306 -0.1213E-03 31.971
12 0.000081 0.000003 -0.11908586 -0.5280E-04 32.000
13 0.000057 0.000002 -0.11910664 -0.2077E-04 31.980
14 0.000031 0.000001 -0.11911460 -0.7964E-05 32.000
15 0.000021 0.000001 -0.11911797 -0.3370E-05 32.020
16 0.000012 0.000001 -0.11911940 -0.1431E-05 32.010
17 0.000010 0.000000 -0.11912015 -0.7520E-06 30.980
18 0.000009 0.000000 -0.11912057 -0.4143E-06 29.760
======== 2nd Order Perturbation Energy -0.11912057 =========
======== Equad(2) Hartree 0.03064877 =========
======== Equad(2) XC -0.00341526 =========
======== Equad(2) (H-e) 0.02788215 =========
======== Elin(2) -0.11023690 =========
======== Eind(2) -0.06399933 =========
TIME FOR TDDFT FORCE CALCULATION [s] 663.898
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.6783 10.7459 10.7411 0.849E-02 0.135E-02 -0.803E-02
2 C 12.6732 13.1250 11.6990 -0.332E-01 -0.562E-02 0.258E-01
3 C 14.3087 13.4431 13.7062 0.159E-01 0.169E-01 -0.173E-01
4 C 17.1142 13.4916 13.5855 0.212E-03 -0.192E-01 0.101E-02
5 C 18.4784 13.3897 15.8641 -0.441E-03 0.398E-02 -0.363E-03
6 C 21.1011 13.3510 15.8683 -0.171E-02 0.666E-03 0.181E-03
7 C 22.4168 13.4236 13.5532 -0.134E-03 0.146E-02 0.655E-03
8 C 21.0881 13.5301 11.2661 -0.125E-03 0.276E-03 0.146E-02
9 C 18.4600 13.5659 11.2815 -0.815E-03 0.468E-02 0.613E-03
10 O 24.9977 13.3896 13.4188 -0.880E-03 -0.523E-04 -0.505E-03
11 O 11.7792 8.6342 11.7338 0.140E-02 0.124E-02 -0.260E-02
12 O 10.6314 11.0698 8.3654 0.140E-02 0.196E-02 0.404E-03
13 H 13.1156 14.3140 10.0486 0.565E-02 -0.833E-02 0.161E-02
14 H 13.7418 12.5184 15.4777 0.202E-02 0.260E-02 -0.399E-02
15 H 17.4497 13.3412 17.6546 0.488E-03 0.426E-03 -0.201E-03
16 H 22.1396 13.2405 17.6514 -0.107E-02 -0.145E-02 -0.963E-03
17 H 22.1397 13.5446 9.4952 -0.128E-02 -0.258E-02 0.125E-02
18 H 17.4297 13.6130 9.4963 0.224E-02 0.789E-03 0.102E-02
19 H 10.1615 9.3428 7.8453 0.152E-02 0.129E-02 0.777E-03
20 H 25.6896 13.2776 15.1409 -0.262E-03 -0.193E-03 -0.708E-03
****************************************************************
*** TOTAL STEP NR. 64 GEOMETRY STEP NR. 5 ***
*** GNMAX= 1.562385E-02 [1.68E-02] ETOT= -103.656989 ***
*** GNORM= 3.676367E-03 DETOT= -1.025E-03 ***
*** CNSTR= 2.143856E-02 TCPU= 5192.77 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.35173 3.517344E-01
****************************************************************
1 1.259E-03 1.916E-04 -103.764879 1.114E-02 16.91
2 6.739E-04 6.295E-05 -103.773789 -8.910E-03 16.97
3 3.211E-04 3.099E-05 -103.774516 -7.267E-04 17.13
4 3.759E-04 1.288E-05 -103.774717 -2.015E-04 17.27
5 2.677E-04 6.484E-06 -103.774768 -5.031E-05 17.39
6 1.551E-04 4.305E-06 -103.774788 -1.993E-05 17.57
7 9.271E-05 3.228E-06 -103.774798 -1.082E-05 17.67
8 7.298E-05 2.119E-06 -103.774806 -7.835E-06 17.80
9 5.173E-05 1.371E-06 -103.774810 -3.897E-06 17.93
10 3.545E-05 1.022E-06 -103.774812 -1.710E-06 18.10
11 2.790E-05 8.052E-07 -103.774813 -1.062E-06 18.12
12 2.522E-05 6.059E-07 -103.774814 -6.811E-07 18.55
13 2.162E-05 4.513E-07 -103.774814 -4.308E-07 17.80
14 1.703E-05 3.409E-07 -103.774814 -2.556E-07 18.58
15 1.365E-05 2.689E-07 -103.774814 -1.418E-07 18.57
16 1.032E-05 2.172E-07 -103.774815 -9.106E-08 18.55
17 7.543E-06 1.754E-07 -103.774815 -5.790E-08 18.59
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.30490830E-01 179.52
2 0 12 0.83961221E-02 182.55
3 0 18 0.64015640E-02 184.85
4 0 24 0.46011058E-02 187.47
5 0 30 0.16660267E-02 190.50
6 0 36 0.38574158E-03 191.57
7 0 42 0.16058461E-03 198.27
8 0 48 0.15791632E-03 203.26
9 0 54 0.13861726E-03 207.15
10 0 60 0.14941424E-03 211.51
11 0 12 0.74078004E-04 193.81
12 0 18 0.61547031E-04 185.08
13 0 24 0.57918531E-04 227.59
14 0 30 0.52600413E-04 190.54
15 1 36 0.63999565E-04 193.97
16 1 41 0.73058661E-04 164.70
17 1 46 0.56557526E-04 167.94
18 1 51 0.36999326E-04 171.92
19 2 56 0.21750650E-04 174.49
20 3 60 0.13907295E-04 150.72
21 4 9 0.77040924E-05 91.12
22 4 11 0.45086416E-05 61.22
23 4 13 0.28875178E-05 61.83
24 4 15 0.18807070E-05 61.62
25 5 17 0.10106939E-05 62.69
26 6 18 0.67649989E-07 32.29
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.75 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006417 0.000201 -0.07416123 0.000 30.840
2 0.003453 0.000081 -0.09890757 -0.2475E-01 30.920
3 0.002526 0.000065 -0.10523862 -0.6331E-02 31.121
4 0.001632 0.000057 -0.11178674 -0.6548E-02 31.260
5 0.001104 0.000047 -0.11772587 -0.5939E-02 31.359
6 0.000761 0.000036 -0.12271781 -0.4992E-02 31.531
7 0.000613 0.000024 -0.12575512 -0.3037E-02 31.289
8 0.000451 0.000017 -0.12725661 -0.1501E-02 31.781
9 0.000319 0.000012 -0.12786950 -0.6129E-03 31.910
10 0.000212 0.000008 -0.12815218 -0.2827E-03 31.279
11 0.000142 0.000006 -0.12829413 -0.1420E-03 32.119
12 0.000083 0.000004 -0.12835701 -0.6288E-04 32.141
13 0.000058 0.000002 -0.12838223 -0.2522E-04 32.109
14 0.000042 0.000002 -0.12839217 -0.9936E-05 32.109
15 0.000026 0.000001 -0.12839640 -0.4233E-05 31.641
16 0.000014 0.000001 -0.12839821 -0.1805E-05 31.762
17 0.000012 0.000001 -0.12839917 -0.9670E-06 32.070
18 0.000010 0.000000 -0.12839970 -0.5268E-06 32.020
19 0.000008 0.000000 -0.12840004 -0.3362E-06 29.809
======== 2nd Order Perturbation Energy -0.12840004 =========
======== Equad(2) Hartree 0.03443375 =========
======== Equad(2) XC -0.00365359 =========
======== Equad(2) (H-e) 0.02942229 =========
======== Elin(2) -0.12040565 =========
======== Eind(2) -0.06819684 =========
TIME FOR TDDFT FORCE CALCULATION [s] 697.898
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.6893 10.7400 10.7353 0.999E-02 -0.877E-03 -0.881E-02
2 C 12.6893 13.1176 11.6899 -0.319E-01 -0.660E-02 0.255E-01
3 C 14.2938 13.4626 13.7166 0.137E-01 0.177E-01 -0.172E-01
4 C 17.1178 13.4921 13.5875 0.175E-02 -0.201E-01 0.101E-02
5 C 18.4792 13.3836 15.8649 -0.131E-03 0.386E-02 -0.170E-04
6 C 21.1032 13.3504 15.8686 -0.156E-02 0.123E-02 0.297E-03
7 C 22.4173 13.4209 13.5516 -0.211E-03 0.107E-02 0.689E-03
8 C 21.0890 13.5298 11.2637 0.108E-04 0.608E-03 0.106E-02
9 C 18.4607 13.5586 11.2796 -0.317E-03 0.434E-02 -0.333E-04
10 O 24.9986 13.3895 13.4199 -0.108E-02 0.120E-03 -0.415E-03
11 O 11.7766 8.6337 11.7381 0.102E-02 0.202E-02 -0.209E-02
12 O 10.6284 11.0672 8.3643 0.459E-03 0.228E-02 -0.241E-03
13 H 13.1062 14.3282 10.0455 0.466E-02 -0.678E-02 0.960E-03
14 H 13.7386 12.5145 15.4850 0.185E-02 0.251E-02 -0.198E-02
15 H 17.4489 13.3406 17.6549 0.281E-03 0.481E-03 -0.870E-04
16 H 22.1412 13.2427 17.6530 -0.105E-02 -0.161E-02 -0.692E-03
17 H 22.1416 13.5486 9.4934 -0.125E-02 -0.251E-02 0.127E-02
18 H 17.4260 13.6118 9.4944 0.170E-02 0.906E-03 0.285E-03
19 H 10.1593 9.3409 7.8443 0.184E-02 0.164E-02 0.100E-02
20 H 25.6901 13.2779 15.1421 -0.136E-03 -0.182E-03 -0.662E-03
****************************************************************
*** TOTAL STEP NR. 81 GEOMETRY STEP NR. 6 ***
*** GNMAX= 1.589750E-02 [1.95E-02] ETOT= -103.657961 ***
*** GNORM= 3.616897E-03 DETOT= -9.718E-04 ***
*** CNSTR= 1.830361E-02 TCPU= 5393.12 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.31136 3.113571E-01
****************************************************************
1 1.170E-03 1.710E-04 -103.765562 9.253E-03 16.84
2 6.201E-04 5.630E-05 -103.772711 -7.149E-03 16.99
3 2.654E-04 2.771E-05 -103.773295 -5.841E-04 17.09
4 3.124E-04 1.148E-05 -103.773457 -1.619E-04 17.27
5 2.238E-04 5.767E-06 -103.773497 -4.029E-05 17.35
6 1.336E-04 3.850E-06 -103.773513 -1.585E-05 17.50
7 7.240E-05 2.891E-06 -103.773522 -8.693E-06 17.67
8 4.585E-05 1.891E-06 -103.773528 -6.317E-06 17.51
9 2.722E-05 1.217E-06 -103.773531 -3.115E-06 17.91
10 1.758E-05 9.077E-07 -103.773532 -1.358E-06 18.50
11 1.408E-05 7.157E-07 -103.773533 -8.498E-07 18.56
12 1.299E-05 5.357E-07 -103.773534 -5.578E-07 18.57
13 1.213E-05 3.960E-07 -103.773534 -3.551E-07 18.59
14 1.052E-05 2.991E-07 -103.773534 -2.082E-07 18.54
15 9.550E-06 2.359E-07 -103.773534 -1.175E-07 18.61
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.70383535E-01 179.33
2 0 12 0.20206021E-01 181.83
3 0 18 0.10113982E-01 184.88
4 0 24 0.50024642E-02 187.71
5 0 30 0.21912137E-02 189.69
6 0 36 0.10407540E-02 193.94
7 0 42 0.44360974E-03 196.86
8 0 48 0.30304474E-03 201.06
9 0 54 0.20772394E-03 205.98
10 0 60 0.11249957E-03 210.51
11 0 12 0.52516940E-04 182.70
12 0 18 0.38413339E-04 185.36
13 0 24 0.26299554E-04 187.64
14 1 30 0.17587344E-04 191.00
15 1 35 0.12141167E-04 162.30
16 1 40 0.67543405E-05 164.64
17 2 45 0.40291449E-05 167.61
18 3 49 0.22823521E-05 138.43
19 3 52 0.10694224E-05 108.89
20 3 55 0.50580543E-06 110.60
21 3 58 0.64705365E-06 111.90
22 4 60 0.61319576E-06 91.91
23 5 8 0.28388629E-06 60.78
24 5 9 0.34851371E-06 30.72
25 5 10 0.28725025E-06 30.81
26 5 11 0.20096550E-06 30.05
27 5 12 0.14249328E-06 31.03
28 5 13 0.11144364E-06 31.40
29 6 14 0.82190593E-07 31.41
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.79 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006092 0.000206 -0.07783056 0.000 30.859
2 0.003350 0.000084 -0.10434499 -0.2651E-01 30.863
3 0.002470 0.000067 -0.11103268 -0.6688E-02 30.109
4 0.001662 0.000059 -0.11790484 -0.6872E-02 31.211
5 0.001126 0.000049 -0.12417689 -0.6272E-02 31.328
6 0.000815 0.000037 -0.12956141 -0.5385E-02 31.461
7 0.000660 0.000026 -0.13285166 -0.3290E-02 31.559
8 0.000490 0.000018 -0.13450155 -0.1650E-02 31.730
9 0.000340 0.000012 -0.13518405 -0.6825E-03 31.891
10 0.000224 0.000009 -0.13550588 -0.3218E-03 32.059
11 0.000152 0.000006 -0.13566605 -0.1602E-03 32.012
12 0.000090 0.000004 -0.13573875 -0.7270E-04 32.070
13 0.000065 0.000003 -0.13576829 -0.2954E-04 32.090
14 0.000036 0.000002 -0.13578015 -0.1186E-04 31.277
15 0.000023 0.000001 -0.13578522 -0.5068E-05 31.883
16 0.000017 0.000001 -0.13578747 -0.2251E-05 32.117
17 0.000014 0.000001 -0.13578867 -0.1200E-05 32.031
18 0.000011 0.000000 -0.13578934 -0.6689E-06 32.102
19 0.000009 0.000000 -0.13578972 -0.3797E-06 29.789
======== 2nd Order Perturbation Energy -0.13578972 =========
======== Equad(2) Hartree 0.03746367 =========
======== Equad(2) XC -0.00385869 =========
======== Equad(2) (H-e) 0.03075639 =========
======== Elin(2) -0.12872362 =========
======== Eind(2) -0.07142747 =========
TIME FOR TDDFT FORCE CALCULATION [s] 697.160
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.6992 10.7350 10.7307 0.113E-01 -0.332E-02 -0.900E-02
2 C 12.7036 13.1113 11.6815 -0.308E-01 -0.749E-02 0.247E-01
3 C 14.2810 13.4810 13.7264 0.120E-01 0.186E-01 -0.166E-01
4 C 17.1201 13.4934 13.5897 0.274E-02 -0.207E-01 0.111E-02
5 C 18.4800 13.3776 15.8655 0.247E-03 0.376E-02 0.227E-03
6 C 21.1049 13.3492 15.8688 -0.154E-02 0.170E-02 0.498E-03
7 C 22.4179 13.4185 13.5500 -0.235E-03 0.722E-03 0.696E-03
8 C 21.0895 13.5293 11.2617 -0.609E-05 0.992E-03 0.690E-03
9 C 18.4611 13.5518 11.2782 0.236E-03 0.390E-02 -0.507E-03
10 O 24.9998 13.3894 13.4209 -0.114E-02 0.927E-04 -0.767E-04
11 O 11.7742 8.6335 11.7416 0.560E-03 0.336E-02 -0.204E-02
12 O 10.6261 11.0646 8.3639 -0.348E-03 0.293E-02 -0.468E-03
13 H 13.0977 14.3409 10.0430 0.371E-02 -0.545E-02 0.442E-03
14 H 13.7356 12.5107 15.4906 0.175E-02 0.232E-02 -0.389E-03
15 H 17.4483 13.3398 17.6551 0.134E-03 0.553E-03 -0.689E-04
16 H 22.1428 13.2449 17.6542 -0.102E-02 -0.174E-02 -0.454E-03
17 H 22.1434 13.5526 9.4916 -0.109E-02 -0.242E-02 0.117E-02
18 H 17.4227 13.6106 9.4931 0.125E-02 0.101E-02 -0.349E-03
19 H 10.1569 9.3386 7.8431 0.200E-02 0.162E-02 0.104E-02
20 H 25.6904 13.2782 15.1433 -0.114E-03 -0.224E-03 -0.732E-03
****************************************************************
*** TOTAL STEP NR. 96 GEOMETRY STEP NR. 7 ***
*** GNMAX= 1.358791E-02 [1.84E-02] ETOT= -103.658677 ***
*** GNORM= 3.226603E-03 DETOT= -7.158E-04 ***
*** CNSTR= 1.862095E-02 TCPU= 5204.34 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.32746 3.274579E-01
****************************************************************
1 1.206E-03 1.732E-04 -103.764028 9.506E-03 16.77
2 5.981E-04 5.670E-05 -103.771307 -7.278E-03 16.98
3 3.087E-04 2.826E-05 -103.771902 -5.956E-04 17.11
4 3.555E-04 1.172E-05 -103.772067 -1.644E-04 17.20
5 2.352E-04 5.807E-06 -103.772107 -4.087E-05 17.35
6 1.351E-04 3.825E-06 -103.772123 -1.548E-05 17.55
7 7.465E-05 2.871E-06 -103.772131 -8.407E-06 17.66
8 5.373E-05 1.909E-06 -103.772137 -6.036E-06 17.81
9 3.405E-05 1.230E-06 -103.772140 -3.103E-06 17.92
10 1.999E-05 9.038E-07 -103.772142 -1.354E-06 18.11
11 1.339E-05 7.138E-07 -103.772143 -8.302E-07 18.13
12 9.314E-06 5.425E-07 -103.772143 -5.439E-07 18.14
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.59050694E-01 180.86
2 0 12 0.19605210E-01 182.26
3 0 18 0.15306344E-01 184.99
4 0 24 0.17384000E-01 187.74
5 0 30 0.13320078E-01 190.54
6 0 36 0.79568917E-02 193.27
7 0 42 0.35219824E-02 197.15
8 0 48 0.16947981E-02 201.05
9 0 54 0.13604366E-02 206.03
10 0 60 0.10251804E-02 210.58
11 0 12 0.48521169E-03 182.89
12 0 18 0.35458159E-03 185.39
13 0 24 0.25640491E-03 188.43
14 0 30 0.19489579E-03 190.66
15 0 36 0.14059362E-03 194.23
16 1 42 0.77267902E-04 197.07
17 1 47 0.57051733E-04 169.25
18 2 52 0.33307072E-04 172.14
19 3 56 0.19321720E-04 143.30
20 3 59 0.71678177E-05 113.66
21 3 60 0.71121221E-05 62.57
22 3 9 0.41549092E-05 91.28
23 3 12 0.23979811E-05 92.07
24 3 15 0.16447747E-05 92.86
25 3 18 0.10724416E-05 92.57
26 3 21 0.56839425E-06 93.68
27 4 24 0.30243517E-06 95.56
28 5 26 0.19005839E-06 65.02
29 6 27 0.24483721E-07 34.74
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.85 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006282 0.000203 -0.08062738 0.000 30.941
2 0.003367 0.000085 -0.10826167 -0.2763E-01 30.992
3 0.002480 0.000068 -0.11524149 -0.6980E-02 31.129
4 0.001663 0.000060 -0.12238384 -0.7142E-02 31.301
5 0.001143 0.000050 -0.12894189 -0.6558E-02 31.379
6 0.000859 0.000038 -0.13459381 -0.5652E-02 31.531
7 0.000686 0.000026 -0.13811603 -0.3522E-02 30.637
8 0.000510 0.000018 -0.13988669 -0.1771E-02 31.773
9 0.000361 0.000013 -0.14063477 -0.7481E-03 31.930
10 0.000242 0.000009 -0.14098956 -0.3548E-03 32.109
11 0.000163 0.000006 -0.14116861 -0.1791E-03 32.070
12 0.000096 0.000004 -0.14124986 -0.8125E-04 32.027
13 0.000068 0.000003 -0.14128343 -0.3357E-04 31.652
14 0.000037 0.000002 -0.14129704 -0.1360E-04 32.051
15 0.000024 0.000001 -0.14130303 -0.5993E-05 31.648
16 0.000019 0.000001 -0.14130566 -0.2633E-05 32.051
17 0.000016 0.000001 -0.14130710 -0.1442E-05 32.059
18 0.000013 0.000000 -0.14130793 -0.8300E-06 32.090
19 0.000010 0.000000 -0.14130840 -0.4674E-06 29.871
======== 2nd Order Perturbation Energy -0.14130840 =========
======== Equad(2) Hartree 0.03994688 =========
======== Equad(2) XC -0.00403391 =========
======== Equad(2) (H-e) 0.03142968 =========
======== Elin(2) -0.13468816 =========
======== Eind(2) -0.07396288 =========
TIME FOR TDDFT FORCE CALCULATION [s] 698.320
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.7091 10.7321 10.7264 0.123E-01 -0.342E-02 -0.990E-02
2 C 12.7173 13.1067 11.6736 -0.299E-01 -0.857E-02 0.236E-01
3 C 14.2703 13.5012 13.7360 0.115E-01 0.199E-01 -0.156E-01
4 C 17.1198 13.4966 13.5926 0.260E-02 -0.209E-01 0.155E-02
5 C 18.4804 13.3706 15.8658 0.502E-03 0.334E-02 0.174E-03
6 C 21.1066 13.3467 15.8686 -0.136E-02 0.201E-02 0.631E-03
7 C 22.4187 13.4164 13.5483 -0.243E-03 0.487E-03 0.629E-03
8 C 21.0896 13.5278 11.2599 -0.147E-03 0.118E-02 0.541E-03
9 C 18.4609 13.5443 11.2779 0.801E-03 0.315E-02 -0.103E-02
10 O 25.0014 13.3890 13.4216 -0.110E-02 0.148E-03 -0.765E-04
11 O 11.7722 8.6322 11.7448 -0.158E-05 0.283E-02 -0.128E-02
12 O 10.6254 11.0604 8.3643 -0.926E-03 0.319E-02 -0.430E-04
13 H 13.0894 14.3535 10.0411 0.288E-02 -0.433E-02 0.118E-03
14 H 13.7321 12.5063 15.4936 0.156E-02 0.184E-02 0.110E-02
15 H 17.4480 13.3388 17.6551 -0.517E-04 0.614E-03 -0.989E-04
16 H 22.1447 13.2480 17.6552 -0.910E-03 -0.176E-02 -0.172E-03
17 H 22.1455 13.5573 9.4896 -0.762E-03 -0.223E-02 0.819E-03
18 H 17.4197 13.6087 9.4929 0.892E-03 0.109E-02 -0.790E-03
19 H 10.1534 9.3355 7.8415 0.198E-02 0.159E-02 0.879E-03
20 H 25.6907 13.2786 15.1447 -0.609E-04 -0.218E-03 -0.665E-03
****************************************************************
*** TOTAL STEP NR. 108 GEOMETRY STEP NR. 8 ***
*** GNMAX= 1.205542E-02 [2.01E-02] ETOT= -103.659258 ***
*** GNORM= 2.944552E-03 DETOT= -5.805E-04 ***
*** CNSTR= 1.832071E-02 TCPU= 5583.14 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.33237 3.323692E-01
****************************************************************
1 1.132E-03 1.657E-04 -103.763365 8.779E-03 16.92
2 5.713E-04 5.404E-05 -103.769989 -6.625E-03 17.00
3 2.754E-04 2.727E-05 -103.770534 -5.451E-04 16.76
4 3.127E-04 1.131E-05 -103.770684 -1.498E-04 17.27
5 1.996E-04 5.481E-06 -103.770722 -3.739E-05 17.42
6 1.163E-04 3.580E-06 -103.770735 -1.361E-05 17.56
7 6.646E-05 2.718E-06 -103.770743 -7.465E-06 17.70
8 5.253E-05 1.852E-06 -103.770748 -5.477E-06 17.80
9 3.768E-05 1.212E-06 -103.770751 -3.054E-06 17.94
10 2.590E-05 9.015E-07 -103.770753 -1.407E-06 18.10
11 2.097E-05 7.209E-07 -103.770753 -8.639E-07 18.57
12 1.927E-05 5.566E-07 -103.770754 -5.814E-07 18.54
13 1.694E-05 4.215E-07 -103.770754 -3.917E-07 17.96
14 1.327E-05 3.190E-07 -103.770755 -2.490E-07 18.36
15 1.103E-05 2.529E-07 -103.770755 -1.367E-07 18.60
16 8.911E-06 2.052E-07 -103.770755 -8.562E-08 18.58
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.47441858E-01 180.18
2 0 12 0.17046955E-01 182.05
3 0 18 0.14765195E-01 184.57
4 0 24 0.14965896E-01 187.97
5 0 30 0.11098235E-01 190.08
6 0 36 0.63697325E-02 193.23
7 0 42 0.25083855E-02 197.04
8 0 48 0.14941463E-02 201.56
9 0 54 0.12487060E-02 205.17
10 0 60 0.79367028E-03 211.25
11 0 12 0.38389540E-03 182.62
12 0 18 0.27893477E-03 185.49
13 0 24 0.19061142E-03 188.21
14 0 30 0.12928057E-03 190.04
15 0 36 0.98986824E-04 193.12
16 1 42 0.74420280E-04 196.80
17 1 47 0.39940002E-04 169.33
18 1 52 0.18754740E-04 172.35
19 1 57 0.11714194E-04 175.78
20 2 60 0.75062054E-05 121.92
21 3 10 0.36563206E-05 121.56
22 3 13 0.19935884E-05 92.02
23 3 16 0.12751947E-05 92.99
24 3 19 0.77469084E-06 93.73
25 3 22 0.47387280E-06 94.80
26 4 25 0.31211987E-06 95.90
27 5 27 0.20280899E-06 65.67
28 6 28 0.32082748E-07 34.40
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.77 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006369 0.000206 -0.08331875 0.000 30.879
2 0.003390 0.000087 -0.11223985 -0.2892E-01 30.980
3 0.002485 0.000070 -0.11949845 -0.7259E-02 31.141
4 0.001656 0.000061 -0.12685896 -0.7361E-02 31.270
5 0.001160 0.000051 -0.13359188 -0.6733E-02 31.391
6 0.000892 0.000039 -0.13957909 -0.5987E-02 31.590
7 0.000723 0.000027 -0.14333228 -0.3753E-02 31.730
8 0.000536 0.000019 -0.14525830 -0.1926E-02 31.781
9 0.000376 0.000013 -0.14607439 -0.8161E-03 31.988
10 0.000255 0.000009 -0.14646964 -0.3952E-03 32.082
11 0.000174 0.000007 -0.14666873 -0.1991E-03 31.387
12 0.000104 0.000004 -0.14676041 -0.9168E-04 32.152
13 0.000074 0.000003 -0.14679842 -0.3801E-04 32.090
14 0.000040 0.000002 -0.14681407 -0.1566E-04 32.059
15 0.000025 0.000001 -0.14682093 -0.6858E-05 32.070
16 0.000020 0.000001 -0.14682399 -0.3064E-05 32.070
17 0.000017 0.000001 -0.14682566 -0.1667E-05 32.121
18 0.000014 0.000000 -0.14682660 -0.9340E-06 32.168
19 0.000011 0.000000 -0.14682714 -0.5402E-06 31.859
20 0.000008 0.000000 -0.14682741 -0.2731E-06 29.750
======== 2nd Order Perturbation Energy -0.14682741 =========
======== Equad(2) Hartree 0.04235528 =========
======== Equad(2) XC -0.00420161 =========
======== Equad(2) (H-e) 0.03233826 =========
======== Elin(2) -0.14098038 =========
======== Eind(2) -0.07633896 =========
TIME FOR TDDFT FORCE CALCULATION [s] 731.539
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.7185 10.7294 10.7229 0.134E-01 -0.421E-02 -0.102E-01
2 C 12.7301 13.1040 11.6667 -0.288E-01 -0.906E-02 0.227E-01
3 C 14.2604 13.5204 13.7446 0.109E-01 0.211E-01 -0.148E-01
4 C 17.1192 13.5008 13.5955 0.240E-02 -0.209E-01 0.162E-02
5 C 18.4804 13.3635 15.8661 0.565E-03 0.294E-02 0.285E-03
6 C 21.1084 13.3434 15.8681 -0.922E-03 0.224E-02 0.684E-03
7 C 22.4196 13.4144 13.5465 -0.458E-03 0.424E-03 0.615E-03
8 C 21.0899 13.5258 11.2582 0.119E-03 0.133E-02 0.286E-03
9 C 18.4600 13.5372 11.2784 0.698E-03 0.238E-02 -0.114E-02
10 O 25.0033 13.3885 13.4224 -0.873E-03 0.162E-03 0.154E-03
11 O 11.7708 8.6312 11.7473 -0.547E-03 0.268E-02 -0.135E-02
12 O 10.6255 11.0553 8.3641 -0.158E-02 0.297E-02 -0.385E-03
13 H 13.0817 14.3654 10.0395 0.211E-02 -0.339E-02 -0.936E-04
14 H 13.7285 12.5022 15.4947 0.141E-02 0.155E-02 0.224E-02
15 H 17.4478 13.3376 17.6553 -0.197E-03 0.714E-03 -0.180E-03
16 H 22.1466 13.2513 17.6559 -0.811E-03 -0.172E-02 0.898E-04
17 H 22.1472 13.5622 9.4878 -0.422E-03 -0.202E-02 0.579E-03
18 H 17.4170 13.6066 9.4933 0.614E-03 0.118E-02 -0.120E-02
19 H 10.1496 9.3322 7.8399 0.196E-02 0.167E-02 0.658E-03
20 H 25.6909 13.2790 15.1462 -0.273E-04 -0.229E-03 -0.669E-03
****************************************************************
*** TOTAL STEP NR. 124 GEOMETRY STEP NR. 9 ***
*** GNMAX= 7.931475E-03 [1.92E-02] ETOT= -103.659760 ***
*** GNORM= 2.269144E-03 DETOT= -5.024E-04 ***
*** CNSTR= 2.083331E-02 TCPU= 5700.36 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.38106 3.810603E-01
****************************************************************
1 1.109E-03 1.630E-04 -103.762615 8.140E-03 16.86
2 5.597E-04 5.244E-05 -103.768819 -6.205E-03 16.95
3 2.850E-04 2.685E-05 -103.769329 -5.092E-04 17.11
4 3.190E-04 1.108E-05 -103.769466 -1.378E-04 17.24
5 1.976E-04 5.085E-06 -103.769500 -3.381E-05 17.39
6 1.197E-04 3.186E-06 -103.769511 -1.084E-05 17.49
7 6.750E-05 2.387E-06 -103.769517 -5.623E-06 17.68
8 4.817E-05 1.627E-06 -103.769521 -3.913E-06 17.80
9 2.949E-05 1.040E-06 -103.769523 -2.193E-06 17.97
10 1.603E-05 7.414E-07 -103.769524 -9.762E-07 18.50
11 1.271E-05 5.811E-07 -103.769524 -5.511E-07 18.55
12 1.182E-05 4.531E-07 -103.769525 -3.602E-07 18.55
13 1.033E-05 3.456E-07 -103.769525 -2.538E-07 18.55
14 8.325E-06 2.596E-07 -103.769525 -1.689E-07 17.59
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.50416105E-01 180.62
2 0 12 0.17016143E-01 182.34
3 0 18 0.13435302E-01 184.23
4 0 24 0.16277089E-01 187.83
5 0 30 0.10835783E-01 190.66
6 0 36 0.56041609E-02 193.62
7 0 42 0.25173340E-02 196.39
8 0 48 0.16151189E-02 200.70
9 0 54 0.13586314E-02 205.52
10 0 60 0.77204050E-03 210.41
11 0 12 0.35953365E-03 182.01
12 0 18 0.24521361E-03 184.11
13 0 24 0.16956976E-03 187.65
14 0 30 0.12667174E-03 190.68
15 0 36 0.10106156E-03 193.06
16 1 42 0.67778557E-04 196.68
17 2 47 0.40501533E-04 168.77
18 3 51 0.25380292E-04 140.04
19 3 54 0.15622172E-04 109.55
20 3 57 0.56910224E-05 112.19
21 3 60 0.36020104E-05 121.73
22 4 9 0.15543352E-05 91.28
23 5 11 0.92953470E-06 61.02
24 6 12 0.52227304E-07 31.04
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.79 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006310 0.000208 -0.08513610 0.000 30.930
2 0.003320 0.000088 -0.11499479 -0.2986E-01 31.063
3 0.002461 0.000070 -0.12243294 -0.7438E-02 30.898
4 0.001662 0.000062 -0.12993573 -0.7503E-02 30.602
5 0.001149 0.000051 -0.13687615 -0.6940E-02 31.410
6 0.000932 0.000039 -0.14307638 -0.6200E-02 31.641
7 0.000755 0.000028 -0.14699755 -0.3921E-02 31.719
8 0.000561 0.000019 -0.14901294 -0.2015E-02 31.758
9 0.000399 0.000014 -0.14988201 -0.8691E-03 31.000
10 0.000267 0.000010 -0.15030744 -0.4254E-03 31.941
11 0.000181 0.000007 -0.15052323 -0.2158E-03 32.148
12 0.000108 0.000005 -0.15062350 -0.1003E-03 32.133
13 0.000067 0.000003 -0.15066515 -0.4165E-04 32.090
14 0.000041 0.000002 -0.15068248 -0.1733E-04 32.109
15 0.000026 0.000001 -0.15069008 -0.7600E-05 32.102
16 0.000021 0.000001 -0.15069352 -0.3442E-05 32.090
17 0.000018 0.000001 -0.15069538 -0.1861E-05 32.066
18 0.000015 0.000001 -0.15069642 -0.1039E-05 31.543
19 0.000011 0.000000 -0.15069703 -0.6100E-06 32.109
20 0.000009 0.000000 -0.15069734 -0.3033E-06 29.859
======== 2nd Order Perturbation Energy -0.15069734 =========
======== Equad(2) Hartree 0.04402328 =========
======== Equad(2) XC -0.00432341 =========
======== Equad(2) (H-e) 0.03307435 =========
======== Elin(2) -0.14554663 =========
======== Eind(2) -0.07792492 =========
TIME FOR TDDFT FORCE CALCULATION [s] 729.852
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.7273 10.7280 10.7204 0.141E-01 -0.432E-02 -0.106E-01
2 C 12.7403 13.1047 11.6614 -0.278E-01 -0.876E-02 0.220E-01
3 C 14.2530 13.5386 13.7515 0.110E-01 0.223E-01 -0.138E-01
4 C 17.1170 13.5068 13.5991 0.159E-02 -0.205E-01 0.205E-02
5 C 18.4800 13.3560 15.8661 0.553E-03 0.237E-02 0.164E-03
6 C 21.1098 13.3386 15.8671 -0.747E-03 0.232E-02 0.717E-03
7 C 22.4209 13.4127 13.5446 -0.286E-03 0.486E-03 0.591E-03
8 C 21.0897 13.5230 11.2569 0.170E-03 0.129E-02 -0.367E-04
9 C 18.4586 13.5306 11.2801 0.624E-03 0.160E-02 -0.126E-02
10 O 25.0053 13.3879 13.4229 -0.905E-03 -0.253E-04 0.568E-04
11 O 11.7706 8.6302 11.7493 -0.979E-03 0.233E-02 -0.129E-02
12 O 10.6276 11.0492 8.3646 -0.181E-02 0.250E-02 0.604E-05
13 H 13.0750 14.3762 10.0387 0.153E-02 -0.278E-02 -0.819E-04
14 H 13.7247 12.4981 15.4922 0.130E-02 0.126E-02 0.285E-02
15 H 17.4481 13.3360 17.6555 -0.290E-03 0.831E-03 -0.318E-03
16 H 22.1486 13.2554 17.6560 -0.631E-03 -0.159E-02 0.380E-03
17 H 22.1486 13.5674 9.4862 -0.270E-04 -0.178E-02 0.296E-03
18 H 17.4148 13.6039 9.4951 0.505E-03 0.123E-02 -0.134E-02
19 H 10.1450 9.3279 7.8383 0.176E-02 0.151E-02 0.249E-03
20 H 25.6910 13.2795 15.1478 0.907E-04 -0.253E-03 -0.454E-03
****************************************************************
*** TOTAL STEP NR. 138 GEOMETRY STEP NR. 10 ***
*** GNMAX= 6.961560E-03 [1.82E-02] ETOT= -103.660105 ***
*** GNORM= 2.057147E-03 DETOT= -3.451E-04 ***
*** CNSTR= 2.123082E-02 TCPU= 5135.21 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.38323 3.832300E-01
****************************************************************
1 1.184E-03 1.743E-04 -103.760938 8.587E-03 16.87
2 6.960E-04 5.509E-05 -103.767710 -6.772E-03 16.98
3 2.841E-04 2.866E-05 -103.768261 -5.511E-04 17.15
4 3.060E-04 1.172E-05 -103.768410 -1.484E-04 17.31
5 1.764E-04 5.029E-06 -103.768445 -3.546E-05 17.38
6 1.026E-04 3.007E-06 -103.768455 -9.897E-06 17.07
7 5.608E-05 2.240E-06 -103.768460 -4.860E-06 17.67
8 4.056E-05 1.562E-06 -103.768463 -3.282E-06 17.82
9 3.164E-05 1.010E-06 -103.768465 -1.969E-06 17.94
10 2.271E-05 7.096E-07 -103.768466 -9.394E-07 18.12
11 1.845E-05 5.506E-07 -103.768467 -5.155E-07 17.83
12 1.622E-05 4.329E-07 -103.768467 -3.248E-07 18.39
13 1.374E-05 3.381E-07 -103.768467 -2.271E-07 18.52
14 1.078E-05 2.573E-07 -103.768467 -1.563E-07 18.53
15 8.491E-06 1.995E-07 -103.768468 -9.185E-08 18.55
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.69751501E-01 180.04
2 0 12 0.22820933E-01 182.87
3 0 18 0.15618450E-01 184.41
4 0 24 0.16148686E-01 187.19
5 0 30 0.12765216E-01 191.03
6 0 36 0.79971821E-02 193.71
7 0 42 0.32333122E-02 197.81
8 0 48 0.15745228E-02 201.28
9 0 54 0.12209963E-02 205.71
10 0 60 0.78472610E-03 210.32
11 0 12 0.39153877E-03 183.19
12 0 18 0.29506115E-03 184.86
13 0 24 0.20920476E-03 187.09
14 0 30 0.14325515E-03 190.59
15 0 36 0.10506621E-03 193.86
16 1 42 0.58511658E-04 197.59
17 1 47 0.36918236E-04 169.08
18 1 52 0.20698980E-04 172.30
19 1 57 0.12488757E-04 175.46
20 3 60 0.82195202E-05 121.91
21 3 9 0.40731937E-05 91.08
22 3 12 0.24079033E-05 91.71
23 3 15 0.14885322E-05 92.77
24 3 18 0.79091259E-06 92.58
25 3 21 0.39282813E-06 94.77
26 4 24 0.27120139E-06 95.70
27 5 26 0.17528739E-06 65.50
28 6 27 0.30203357E-07 34.86
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.81 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006248 0.000211 -0.08682364 0.000 30.879
2 0.003307 0.000089 -0.11760243 -0.3078E-01 30.898
3 0.002436 0.000071 -0.12519602 -0.7594E-02 31.070
4 0.001635 0.000062 -0.13282416 -0.7628E-02 31.281
5 0.001154 0.000052 -0.13992205 -0.7098E-02 31.359
6 0.000952 0.000040 -0.14630890 -0.6387E-02 31.492
7 0.000763 0.000028 -0.15038398 -0.4075E-02 31.629
8 0.000572 0.000020 -0.15248585 -0.2102E-02 31.770
9 0.000409 0.000014 -0.15341646 -0.9306E-03 31.539
10 0.000278 0.000010 -0.15386946 -0.4530E-03 32.051
11 0.000189 0.000007 -0.15409977 -0.2303E-03 31.512
12 0.000113 0.000005 -0.15420604 -0.1063E-03 31.699
13 0.000078 0.000003 -0.15425106 -0.4502E-04 32.008
14 0.000043 0.000002 -0.15426993 -0.1888E-04 32.031
15 0.000026 0.000001 -0.15427816 -0.8227E-05 32.039
16 0.000022 0.000001 -0.15428189 -0.3727E-05 32.102
17 0.000018 0.000001 -0.15428389 -0.2001E-05 31.621
18 0.000015 0.000001 -0.15428504 -0.1148E-05 32.066
19 0.000012 0.000000 -0.15428571 -0.6721E-06 31.992
20 0.000009 0.000000 -0.15428603 -0.3247E-06 29.789
======== 2nd Order Perturbation Energy -0.15428603 =========
======== Equad(2) Hartree 0.04551678 =========
======== Equad(2) XC -0.00443938 =========
======== Equad(2) (H-e) 0.03383024 =========
======== Elin(2) -0.14981430 =========
======== Eind(2) -0.07937938 =========
TIME FOR TDDFT FORCE CALCULATION [s] 730.102
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.7354 10.7280 10.7193 0.146E-01 -0.326E-02 -0.112E-01
2 C 12.7482 13.1082 11.6575 -0.268E-01 -0.846E-02 0.216E-01
3 C 14.2469 13.5555 13.7563 0.112E-01 0.229E-01 -0.132E-01
4 C 17.1143 13.5146 13.6030 0.659E-03 -0.197E-01 0.236E-02
5 C 18.4792 13.3482 15.8660 0.356E-03 0.168E-02 -0.100E-03
6 C 21.1109 13.3321 15.8655 -0.439E-03 0.211E-02 0.575E-03
7 C 22.4224 13.4108 13.5426 -0.244E-03 0.734E-03 0.505E-03
8 C 21.0890 13.5192 11.2563 0.230E-03 0.115E-02 0.146E-04
9 C 18.4567 13.5247 11.2832 0.204E-03 0.850E-03 -0.107E-02
10 O 25.0079 13.3873 13.4233 -0.557E-03 0.637E-04 0.241E-03
11 O 11.7720 8.6290 11.7512 -0.151E-02 0.682E-03 -0.109E-02
12 O 10.6318 11.0421 8.3648 -0.213E-02 0.218E-02 0.462E-03
13 H 13.0691 14.3867 10.0382 0.108E-02 -0.247E-02 0.133E-03
14 H 13.7205 12.4939 15.4856 0.120E-02 0.117E-02 0.297E-02
15 H 17.4489 13.3337 17.6560 -0.335E-03 0.926E-03 -0.499E-03
16 H 22.1507 13.2602 17.6553 -0.443E-03 -0.140E-02 0.599E-03
17 H 22.1493 13.5731 9.4851 0.431E-03 -0.147E-02 -0.900E-05
18 H 17.4128 13.6003 9.4984 0.472E-03 0.124E-02 -0.135E-02
19 H 10.1395 9.3229 7.8371 0.134E-02 0.108E-02 -0.343E-03
20 H 25.6908 13.2802 15.1494 0.381E-04 -0.248E-03 -0.456E-03
****************************************************************
*** TOTAL STEP NR. 153 GEOMETRY STEP NR. 11 ***
*** GNMAX= 6.740353E-03 [1.69E-02] ETOT= -103.660406 ***
*** GNORM= 2.011916E-03 DETOT= -3.012E-04 ***
*** CNSTR= 2.065299E-02 TCPU= 5646.94 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.36950 3.694970E-01
****************************************************************
1 1.189E-03 1.815E-04 -103.759594 8.873E-03 16.90
2 7.483E-04 5.675E-05 -103.766722 -7.128E-03 16.98
3 3.111E-04 2.975E-05 -103.767297 -5.749E-04 17.12
4 3.371E-04 1.204E-05 -103.767452 -1.551E-04 17.25
5 1.939E-04 4.991E-06 -103.767488 -3.607E-05 17.04
6 1.134E-04 2.883E-06 -103.767497 -9.328E-06 17.53
7 6.143E-05 2.131E-06 -103.767502 -4.343E-06 17.66
8 4.154E-05 1.500E-06 -103.767505 -2.841E-06 17.82
9 2.610E-05 9.666E-07 -103.767506 -1.755E-06 17.89
10 1.964E-05 6.658E-07 -103.767507 -8.588E-07 18.55
11 1.647E-05 5.098E-07 -103.767508 -4.587E-07 18.57
12 1.470E-05 3.999E-07 -103.767508 -2.783E-07 18.59
13 1.266E-05 3.143E-07 -103.767508 -1.949E-07 18.59
14 1.035E-05 2.406E-07 -103.767508 -1.334E-07 18.61
15 8.545E-06 1.856E-07 -103.767508 -8.188E-08 18.59
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.57910245E-01 179.82
2 0 12 0.20197578E-01 181.98
3 0 18 0.16217899E-01 185.56
4 0 24 0.15137565E-01 187.75
5 0 30 0.87751318E-02 190.99
6 0 36 0.41413524E-02 193.27
7 0 42 0.17469103E-02 197.70
8 0 48 0.13304887E-02 200.20
9 0 54 0.88420065E-03 205.05
10 0 60 0.52487595E-03 207.65
11 0 12 0.23030841E-03 182.35
12 0 18 0.15137408E-03 185.36
13 0 24 0.93881094E-04 187.60
14 0 30 0.71348304E-04 191.17
15 0 36 0.63542828E-04 194.04
16 1 42 0.50477295E-04 197.15
17 1 47 0.31556975E-04 169.22
18 1 52 0.17890732E-04 171.98
19 2 57 0.10723487E-04 176.14
20 3 60 0.44980657E-05 122.04
21 3 9 0.28138972E-05 91.25
22 3 12 0.14898243E-05 91.83
23 3 15 0.10390067E-05 92.11
24 3 18 0.70923281E-06 93.50
25 3 21 0.34415887E-06 94.59
26 4 24 0.17229461E-06 95.12
27 5 26 0.10551868E-06 65.45
28 6 27 0.22209946E-07 34.82
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.79 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006340 0.000208 -0.08813623 0.000 31.039
2 0.003176 0.000090 -0.11933923 -0.3120E-01 30.492
3 0.002325 0.000072 -0.12704424 -0.7705E-02 31.199
4 0.001549 0.000062 -0.13477835 -0.7734E-02 31.359
5 0.001166 0.000052 -0.14203167 -0.7253E-02 31.441
6 0.000973 0.000040 -0.14860920 -0.6578E-02 31.551
7 0.000782 0.000029 -0.15276715 -0.4158E-02 31.680
8 0.000583 0.000020 -0.15491763 -0.2150E-02 31.859
9 0.000412 0.000015 -0.15588721 -0.9696E-03 32.023
10 0.000285 0.000010 -0.15636213 -0.4749E-03 31.688
11 0.000194 0.000007 -0.15660434 -0.2422E-03 32.102
12 0.000116 0.000005 -0.15671665 -0.1123E-03 32.125
13 0.000079 0.000003 -0.15676426 -0.4761E-04 32.164
14 0.000046 0.000002 -0.15678422 -0.1996E-04 32.148
15 0.000027 0.000001 -0.15679300 -0.8780E-05 32.211
16 0.000023 0.000001 -0.15679693 -0.3927E-05 31.352
17 0.000019 0.000001 -0.15679908 -0.2151E-05 32.172
18 0.000015 0.000001 -0.15680032 -0.1239E-05 32.180
19 0.000012 0.000000 -0.15680102 -0.7063E-06 32.125
20 0.000009 0.000000 -0.15680139 -0.3692E-06 29.922
======== 2nd Order Perturbation Energy -0.15680139 =========
======== Equad(2) Hartree 0.04678915 =========
======== Equad(2) XC -0.00453041 =========
======== Equad(2) (H-e) 0.03394791 =========
======== Elin(2) -0.15241407 =========
======== Eind(2) -0.08059398 =========
TIME FOR TDDFT FORCE CALCULATION [s] 732.082
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.7429 10.7282 10.7190 0.151E-01 -0.296E-02 -0.112E-01
2 C 12.7545 13.1131 11.6541 -0.257E-01 -0.756E-02 0.215E-01
3 C 14.2415 13.5713 13.7601 0.113E-01 0.234E-01 -0.128E-01
4 C 17.1116 13.5231 13.6070 -0.178E-03 -0.186E-01 0.275E-02
5 C 18.4783 13.3405 15.8661 0.126E-03 0.994E-03 -0.319E-03
6 C 21.1118 13.3247 15.8636 -0.191E-03 0.180E-02 0.466E-03
7 C 22.4239 13.4088 13.5405 -0.168E-03 0.956E-03 0.320E-03
8 C 21.0881 13.5150 11.2558 0.179E-03 0.868E-03 -0.436E-04
9 C 18.4549 13.5195 11.2868 -0.891E-04 0.142E-03 -0.882E-03
10 O 25.0105 13.3867 13.4235 -0.267E-03 -0.210E-03 0.210E-03
11 O 11.7744 8.6285 11.7530 -0.191E-02 -0.134E-03 -0.115E-02
12 O 10.6372 11.0346 8.3647 -0.199E-02 0.160E-02 0.639E-03
13 H 13.0638 14.3967 10.0378 0.740E-03 -0.223E-02 0.409E-03
14 H 13.7161 12.4896 15.4772 0.111E-02 0.115E-02 0.285E-02
15 H 17.4499 13.3310 17.6568 -0.356E-03 0.102E-02 -0.666E-03
16 H 22.1528 13.2654 17.6541 -0.278E-03 -0.112E-02 0.782E-03
17 H 22.1494 13.5790 9.4842 0.856E-03 -0.113E-02 -0.270E-03
18 H 17.4109 13.5963 9.5023 0.510E-03 0.121E-02 -0.128E-02
19 H 10.1338 9.3176 7.8364 0.912E-03 0.701E-03 -0.995E-03
20 H 25.6905 13.2810 15.1510 0.782E-04 -0.247E-03 -0.313E-03
****************************************************************
*** TOTAL STEP NR. 168 GEOMETRY STEP NR. 12 ***
*** GNMAX= 6.518392E-03 [1.58E-02] ETOT= -103.660643 ***
*** GNORM= 2.018376E-03 DETOT= -2.364E-04 ***
*** CNSTR= 1.998295E-02 TCPU= 5647.48 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.35537 3.553742E-01
****************************************************************
1 1.096E-03 1.749E-04 -103.759529 7.979E-03 16.87
2 7.337E-04 5.407E-05 -103.765973 -6.444E-03 17.00
3 2.973E-04 2.846E-05 -103.766482 -5.096E-04 17.12
4 3.023E-04 1.139E-05 -103.766622 -1.390E-04 17.23
5 1.690E-04 4.620E-06 -103.766653 -3.143E-05 16.88
6 9.482E-05 2.597E-06 -103.766661 -7.762E-06 17.49
7 5.124E-05 1.910E-06 -103.766664 -3.476E-06 17.66
8 3.313E-05 1.360E-06 -103.766666 -2.222E-06 17.84
9 2.267E-05 8.859E-07 -103.766668 -1.400E-06 17.98
10 1.715E-05 6.074E-07 -103.766669 -7.259E-07 18.54
11 1.386E-05 4.624E-07 -103.766669 -3.906E-07 18.54
12 1.222E-05 3.623E-07 -103.766669 -2.336E-07 18.59
13 1.052E-05 2.873E-07 -103.766669 -1.609E-07 18.55
14 8.555E-06 2.218E-07 -103.766669 -1.095E-07 18.57
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.39718529E-01 180.06
2 0 12 0.11443101E-01 182.15
3 0 18 0.10815269E-01 184.42
4 0 24 0.10647286E-01 188.02
5 0 30 0.42501400E-02 189.83
6 0 36 0.14975402E-02 192.78
7 0 42 0.62632714E-03 196.57
8 0 48 0.36046721E-03 200.94
9 0 54 0.26039324E-03 204.59
10 0 60 0.22314348E-03 210.01
11 0 12 0.11501874E-03 182.81
12 0 18 0.10304861E-03 185.55
13 0 24 0.11287551E-03 187.66
14 0 30 0.12524194E-03 190.51
15 1 36 0.11782440E-03 193.68
16 1 41 0.80830124E-04 164.58
17 2 46 0.40919719E-04 168.59
18 2 50 0.23670070E-04 139.16
19 2 54 0.18532669E-04 141.93
20 3 58 0.89594898E-05 145.02
21 3 60 0.50790024E-05 91.18
22 4 9 0.24419979E-05 91.14
23 4 11 0.11932141E-05 61.35
24 4 13 0.63006905E-06 60.86
25 4 15 0.42693550E-06 62.19
26 5 17 0.34024840E-06 62.73
27 6 18 0.60562321E-07 32.35
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.80 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006384 0.000212 -0.08938402 0.000 29.945
2 0.003144 0.000091 -0.12136736 -0.3198E-01 30.930
3 0.002300 0.000072 -0.12919285 -0.7825E-02 31.047
4 0.001563 0.000063 -0.13701969 -0.7827E-02 31.211
5 0.001178 0.000052 -0.14436749 -0.7348E-02 31.320
6 0.000989 0.000040 -0.15105960 -0.6692E-02 31.398
7 0.000797 0.000029 -0.15531677 -0.4257E-02 31.617
8 0.000599 0.000021 -0.15752940 -0.2213E-02 31.773
9 0.000427 0.000015 -0.15853394 -0.1005E-02 31.922
10 0.000295 0.000010 -0.15903405 -0.5001E-03 32.031
11 0.000203 0.000007 -0.15929021 -0.2562E-03 32.102
12 0.000120 0.000005 -0.15940842 -0.1182E-03 32.039
13 0.000075 0.000003 -0.15945875 -0.5032E-04 32.016
14 0.000046 0.000002 -0.15947995 -0.2120E-04 31.992
15 0.000027 0.000001 -0.15948926 -0.9307E-05 31.555
16 0.000023 0.000001 -0.15949343 -0.4178E-05 32.047
17 0.000019 0.000001 -0.15949572 -0.2290E-05 32.063
18 0.000016 0.000001 -0.15949702 -0.1297E-05 30.969
19 0.000012 0.000000 -0.15949775 -0.7309E-06 32.039
20 0.000009 0.000000 -0.15949814 -0.3845E-06 29.789
======== 2nd Order Perturbation Energy -0.15949814 =========
======== Equad(2) Hartree 0.04787732 =========
======== Equad(2) XC -0.00461242 =========
======== Equad(2) (H-e) 0.03459147 =========
======== Elin(2) -0.15571360 =========
======== Eind(2) -0.08164090 =========
TIME FOR TDDFT FORCE CALCULATION [s] 728.836
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.7488 10.7289 10.7193 0.151E-01 -0.294E-02 -0.112E-01
2 C 12.7591 13.1180 11.6505 -0.250E-01 -0.697E-02 0.211E-01
3 C 14.2363 13.5848 13.7630 0.111E-01 0.237E-01 -0.120E-01
4 C 17.1100 13.5311 13.6104 -0.400E-03 -0.177E-01 0.276E-02
5 C 18.4776 13.3339 15.8664 0.290E-04 0.423E-03 -0.500E-03
6 C 21.1124 13.3174 15.8617 -0.185E-03 0.142E-02 0.321E-03
7 C 22.4253 13.4064 13.5387 0.570E-04 0.119E-02 0.207E-03
8 C 21.0872 13.5109 11.2557 0.548E-04 0.595E-03 -0.140E-03
9 C 18.4534 13.5158 11.2905 -0.351E-03 -0.354E-03 -0.534E-03
10 O 25.0127 13.3866 13.4237 -0.157E-03 -0.233E-03 0.255E-03
11 O 11.7780 8.6286 11.7552 -0.201E-02 -0.708E-03 -0.119E-02
12 O 10.6431 11.0277 8.3644 -0.194E-02 0.123E-02 0.100E-02
13 H 13.0594 14.4062 10.0371 0.553E-03 -0.196E-02 0.619E-03
14 H 13.7117 12.4854 15.4676 0.107E-02 0.127E-02 0.245E-02
15 H 17.4511 13.3280 17.6580 -0.380E-03 0.107E-02 -0.778E-03
16 H 22.1546 13.2703 17.6523 -0.129E-03 -0.859E-03 0.905E-03
17 H 22.1486 13.5845 9.4839 0.109E-02 -0.851E-03 -0.303E-03
18 H 17.4091 13.5920 9.5067 0.532E-03 0.115E-02 -0.120E-02
19 H 10.1286 9.3128 7.8369 0.534E-03 0.404E-03 -0.144E-02
20 H 25.6901 13.2818 15.1525 0.505E-04 -0.262E-03 -0.223E-03
****************************************************************
*** TOTAL STEP NR. 182 GEOMETRY STEP NR. 13 ***
*** GNMAX= 5.254818E-03 [1.35E-02] ETOT= -103.660837 ***
*** GNORM= 1.609510E-03 DETOT= -1.942E-04 ***
*** CNSTR= 2.142850E-02 TCPU= 5333.96 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.37952 3.795190E-01
****************************************************************
1 1.294E-03 1.918E-04 -103.757967 8.702E-03 16.84
2 8.382E-04 5.839E-05 -103.765343 -7.376E-03 16.93
3 3.265E-04 3.114E-05 -103.765916 -5.728E-04 17.07
4 3.313E-04 1.222E-05 -103.766076 -1.597E-04 16.53
5 1.675E-04 4.770E-06 -103.766110 -3.400E-05 17.15
6 1.052E-04 2.521E-06 -103.766117 -7.643E-06 17.53
7 6.699E-05 1.822E-06 -103.766120 -3.049E-06 17.65
8 4.813E-05 1.324E-06 -103.766122 -1.840E-06 17.80
9 3.457E-05 8.893E-07 -103.766123 -1.193E-06 17.91
10 2.488E-05 6.081E-07 -103.766124 -6.713E-07 18.11
11 1.818E-05 4.509E-07 -103.766124 -3.679E-07 18.56
12 1.455E-05 3.491E-07 -103.766125 -2.078E-07 18.58
13 1.130E-05 2.767E-07 -103.766125 -1.382E-07 18.55
14 8.384E-06 2.148E-07 -103.766125 -9.471E-08 18.01
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.42542466E-01 180.88
2 0 12 0.13588284E-01 182.25
3 0 18 0.92877192E-02 185.52
4 0 24 0.61791662E-02 188.30
5 0 30 0.23460191E-02 190.23
6 0 36 0.11204088E-02 193.80
7 0 42 0.61228060E-03 197.78
8 0 48 0.38846895E-03 200.11
9 0 54 0.26680913E-03 204.44
10 0 60 0.30593393E-03 208.99
11 0 12 0.13978681E-03 182.88
12 0 18 0.84722957E-04 184.73
13 0 24 0.64523733E-04 187.84
14 0 30 0.58350218E-04 190.59
15 0 36 0.66285224E-04 193.54
16 1 42 0.63877299E-04 197.20
17 2 47 0.41860740E-04 169.15
18 3 51 0.30868547E-04 140.05
19 3 54 0.25529424E-04 109.34
20 3 57 0.11849706E-04 112.46
21 3 60 0.71661525E-05 121.52
22 4 9 0.29118600E-05 91.14
23 4 11 0.13380769E-05 60.98
24 4 13 0.63454537E-06 61.80
25 5 15 0.35424344E-06 62.22
26 6 16 0.65499902E-07 31.87
CALCULATION OF TDDFT FORCES
CPU TIME FOR INITIALIZATION OF LINEAR RESPONSE: 0.87 SECONDS
NFI GEMAX CNORM ETOT(2) DETOT TCPU
1 0.006449 0.000213 -0.09049207 0.000 30.813
2 0.003284 0.000092 -0.12292766 -0.3244E-01 30.484
3 0.002377 0.000072 -0.13084561 -0.7918E-02 31.063
4 0.001586 0.000063 -0.13875289 -0.7907E-02 31.219
5 0.001198 0.000053 -0.14617526 -0.7422E-02 31.398
6 0.001005 0.000041 -0.15292607 -0.6751E-02 31.539
7 0.000808 0.000029 -0.15729777 -0.4372E-02 31.578
8 0.000617 0.000021 -0.15958859 -0.2291E-02 31.656
9 0.000434 0.000015 -0.16062923 -0.1041E-02 31.914
10 0.000301 0.000011 -0.16114807 -0.5188E-03 32.031
11 0.000204 0.000007 -0.16141551 -0.2674E-03 31.008
12 0.000122 0.000005 -0.16153919 -0.1237E-03 31.977
13 0.000079 0.000003 -0.16159187 -0.5268E-04 32.023
14 0.000047 0.000002 -0.16161397 -0.2211E-04 32.031
15 0.000027 0.000001 -0.16162368 -0.9701E-05 32.031
16 0.000023 0.000001 -0.16162801 -0.4336E-05 31.992
17 0.000019 0.000001 -0.16163034 -0.2327E-05 32.016
18 0.000016 0.000001 -0.16163167 -0.1332E-05 32.023
19 0.000012 0.000000 -0.16163242 -0.7512E-06 31.977
20 0.000010 0.000000 -0.16163280 -0.3727E-06 29.805
======== 2nd Order Perturbation Energy -0.16163280 =========
======== Equad(2) Hartree 0.04879223 =========
======== Equad(2) XC -0.00467971 =========
======== Equad(2) (H-e) 0.03488543 =========
======== Elin(2) -0.15799525 =========
======== Eind(2) -0.08263549 =========
TIME FOR TDDFT FORCE CALCULATION [s] 729.625
DENSITY WRITTEN TO FILE
./DENSITY_ES
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 11.7535 10.7309 10.7208 0.151E-01 -0.184E-02 -0.107E-01
2 C 12.7606 13.1245 11.6471 -0.248E-01 -0.652E-02 0.206E-01
3 C 14.2323 13.5955 13.7635 0.113E-01 0.236E-01 -0.114E-01
4 C 17.1086 13.5394 13.6140 -0.676E-03 -0.167E-01 0.289E-02
5 C 18.4768 13.3282 15.8672 -0.140E-03 -0.455E-04 -0.725E-03
6 C 21.1127 13.3093 15.8596 -0.516E-04 0.102E-02 0.141E-03
7 C 22.4265 13.4034 13.5370 0.133E-03 0.139E-02 0.855E-04
8 C 21.0862 13.5067 11.2561 -0.123E-04 0.259E-03 -0.535E-04
9 C 18.4522 13.5136 11.2947 -0.606E-03 -0.689E-03 -0.262E-03
10 O 25.0149 13.3870 13.4236 0.309E-03 -0.281E-03 0.132E-03
11 O 11.7835 8.6296 11.7578 -0.211E-02 -0.203E-02 -0.135E-02
12 O 10.6507 11.0207 8.3633 -0.186E-02 0.607E-03 0.116E-02
13 H 13.0559 14.4152 10.0361 0.544E-03 -0.190E-02 0.962E-03
14 H 13.7069 12.4807 15.4556 0.102E-02 0.151E-02 0.184E-02
15 H 17.4527 13.3242 17.6598 -0.397E-03 0.112E-02 -0.805E-03
16 H 22.1562 13.2754 17.6496 -0.781E-04 -0.534E-03 0.790E-03
17 H 22.1465 13.5899 9.4841 0.119E-02 -0.560E-03 -0.233E-03
18 H 17.4073 13.5871 9.5121 0.642E-03 0.101E-02 -0.931E-03
19 H 10.1235 9.3080 7.8389 0.122E-03 0.250E-03 -0.187E-02
20 H 25.6896 13.2828 15.1538 0.321E-04 -0.249E-03 -0.888E-04
****************************************************************
*** TOTAL STEP NR. 196 GEOMETRY STEP NR. 14 ***
*** GNMAX= 4.668530E-03 [1.20E-02] ETOT= -103.661018 ***
*** GNORM= 1.458047E-03 DETOT= -1.807E-04 ***
*** CNSTR= 2.169465E-02 TCPU= 5268.48 ***
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 4 3 2 1 90.38430 3.843012E-01
****************************************************************
1 1.444E-03 2.066E-04 -103.756524 9.601E-03 16.90
2 9.433E-04 6.244E-05 -103.764874 -8.350E-03 16.94
3 3.594E-04 3.354E-05 -103.765516 -6.412E-04 17.03
4 3.702E-04 1.302E-05 -103.765697 -1.814E-04 17.24
5 1.852E-04 5.005E-06 -103.765734 -3.730E-05 17.37
6 1.099E-04 2.556E-06 -103.765742 -8.072E-06 17.51
7 6.829E-05 1.822E-06 -103.765745 -3.023E-06 17.60
8 4.703E-05 1.332E-06 -103.765747 -1.775E-06 17.80
9 3.304E-05 9.060E-07 -103.765748 -1.157E-06 17.95
10 2.390E-05 6.207E-07 -103.765749 -6.826E-07 18.09
11 1.761E-05 4.558E-07 -103.765749 -3.892E-07 18.55
12 1.419E-05 3.496E-07 -103.765750 -2.179E-07 18.58
13 1.123E-05 2.754E-07 -103.765750 -1.395E-07 18.58
14 8.380E-06 2.141E-07 -103.765750 -9.152E-08 18.52
================================================================
== DAVIDSON DIAGONALISATION OF TDDFT MATRIX ==
================================================================
ITER STATES SUBSPACE RESIDUAL TCPU
1 0 6 0.98349214E-02 180.85
2 0 12 0.31860242E-02 182.50
3 0 18 0.17782236E-02 184.40
4 0 24 0.77343086E-03 187.96
5 0 30 0.27953373E-03 190.05
6 0 36 0.98644154E-04 192.69
7 0 42 0.31364134E-04 197.26
8 0 48 0.13943486E-04 200.88
9 0 54 0.79359900E-05 204.60
10 0 60 0.34348510E-05