[CPMD-list] problems with TDDFT geometry optimizatioin
Irmgard Frank
frank at blue.cup.uni-muenchen.de
Thu Jun 16 12:44:15 CEST 2005
Dear Eneritz,
we found for many systems that TDDFT has a serious problem at
90 degrees (independent of the implementation). Restricted
Open-Shell Kohn-Sham theory can be a nice alternative to get
good geometries even at this difficult point (CPMD keyword
LOW SPIN EXCITATION, JCP 108, 4060 (1998), JCP 119, 11574 (2003)).
Attached are a sample input and output (functional with
Version 3.9.2, you need the keyword MODIFIED GOEDECKER).
A few remarks:
- ROKS energies are redshifted with respect to TDDFT.
- Excited state SCF does not always converge as easily as ground
state SCF. In hard cases you may have to change the algorithm
(e.g. start with PCG MINIMIZE and continue with ODIIS).
- The modified Goedecker SCF algorithm formally applies to undegenerate
states and may fail with the default parameters if a degeneracy
is reached. Always check the orbitals (one of the singly occupied
orbitals should look similar to the ground state HOMO) and
(in an MD run) the conservation of total energy.
Best wishes, Irmgard
On Fri, 10 Jun 2005, Eneritz Muguruza gonzalez wrote:
> 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 --------------
&CPMD
OPTIMIZE GEOMETRY
MAXSTEP
5000
ODIIS
4
GDIIS
1
&END
&SYSTEM
LOW SPIN EXCITATION
MODIFIED GOEDECKER
CELL
20.0 1.0 1.0 0.0 0.0 0.0
CUTOFF
70
SYMMETRY
8
&END
&ATOMS
CONSTRAINTS
FIX STRUCTURE
1
TORSION 1 2 3 4 90.0
END CONSTRAINTS
*C_MT_BLYP KLEINMAN-BYLANDER
LMAX=P
9
4.713355 5.117000 5.147803 C
5.700169 7.511283 6.130082 C
7.419064 7.781703 8.061193 C
10.149718 7.859559 7.976911 C
11.540368 7.768664 10.254598 C
14.162173 7.718019 10.255921 C
15.478368 7.799466 7.955368 C
14.142331 7.897354 5.663509 C
11.528084 7.948565 5.685052 C
*O_MT_BLYP KLEINMAN-BYLANDER
LMAX=P
3
18.060678 7.756569 7.810615 O
4.849415 3.011467 6.110996 O
3.704430 5.441088 2.762401 O
*H_MT_BLYP KLEINMAN-BYLANDER
LMAX=S
8
6.201892 8.648898 4.449171 H
6.810195 6.891453 9.852464 H
10.514435 7.710271 12.047192 H
15.200389 7.605391 12.042468 H
15.200200 7.904346 3.890946 H
10.500829 7.983147 3.894914 H
3.227652 3.713123 2.240270 H
18.750806 7.645075 9.530833 H
&END
&DFT
FUNCTIONAL BLYP
&END
-------------- next part --------------
PROGRAM CPMD STARTED AT: Wed Jun 15 12:34:48 2005
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
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
*** Sep 10 2004 -- 13:46:15 ***
THE INPUT FILE IS: zimt90.wf.in
THIS JOB RUNS ON: cipe62
THE CURRENT DIRECTORY IS:
/scratch/smg/zimt
THE TEMPORARY DIRECTORY IS:
/scratch/smg/zimt
THE PROCESS ID IS: 20729
THE JOB WAS SUBMITTED BY: gripc
OPTIMIZATION OF IONIC POSITIONS
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 5000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 5001 SELF-CONSISTENT STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
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: 4
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 4
FULL ELECTRONIC GRADIENT IS USED
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04
GEOMETRY OPTIMIZATION BY GDIIS/BFGS
SIZE OF GDIIS MATRIX: 1
EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION)
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: SLATER (ALPHA = 0.66667)
LDA CORRELATION: LEE, YANG & PARR
[C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
GRADIENT CORRECTED FUNCTIONAL
DENSITY THRESHOLD: 1.00000E-08
EXCHANGE ENERGY
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
PARAMETER BETA: 0.004200
CORRELATION ENERGY
[LYP: C.L. LEE ET AL. PHYS. REV. B 37, 785 (1988)]
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1648/ 13368 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C 4.713355 5.117000 5.147803 3
2 C 5.700169 7.511283 6.130082 3
3 C 7.419064 7.781703 8.061193 3
4 C 10.149718 7.859559 7.976911 3
5 C 11.540368 7.768664 10.254598 3
6 C 14.162173 7.718019 10.255921 3
7 C 15.478368 7.799466 7.955368 3
8 C 14.142331 7.897354 5.663509 3
9 C 11.528084 7.948565 5.685052 3
10 O 18.060678 7.756569 7.810615 3
11 O 4.849415 3.011467 6.110996 3
12 O 3.704430 5.441088 2.762401 3
13 H 6.201892 8.648898 4.449171 3
14 H 6.810195 6.891453 9.852464 3
15 H 10.514435 7.710271 12.047192 3
16 H 15.200389 7.605391 12.042468 3
17 H 15.200200 7.904346 3.890946 3
18 H 10.500829 7.983147 3.894914 3
19 H 3.227652 3.713123 2.240270 3
20 H 18.750806 7.645075 9.530833 3
****************************************************************
NUMBER OF STATES: 32
NUMBER OF ELECTRONS: 62.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
LOW SPIN EXCITATION (RESTRICTED OPEN SHELL)
ROKS: I. FRANK ET AL, JCP 108 p4060 (1998)
LSE PARAMETERS: 2.000 -1.000
SPIN MULTIPLICITY: SINGLET
MODIFIED GOEDECKER: GRIMM ET AL JCP 119 p11574 (2003)
PARAMETERS -0.500 0.500
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 1.0 1.0
============================================================
| Pseudopotential Report Thu Nov 30 13:18:16 1995 |
------------------------------------------------------------
| Atomic Symbol : C |
| Atomic Number : 6 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Lee-Yang-Parr |
| Exchange GC : Becke (1988) |
| Correlation GC : Lee-Yang-Parr |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 2.0000 |
| Full Potential Total Energy -37.800942 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.2300 -.49975 |
| 2 P 1.2300 -.19260 |
| 3 D 1.2300 -.19260 |
| Number of Mesh Points : 615 |
| Pseudoatom Total Energy -5.355699 |
============================================================
============================================================
| Pseudopotential Report Thu Nov 30 13:19:26 1995 |
------------------------------------------------------------
| Atomic Symbol : O |
| Atomic Number : 8 |
| Number of core states : 1 |
| Number of valence states : 2 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Lee-Yang-Parr |
| Exchange GC : Becke (1988) |
| Correlation GC : Lee-Yang-Parr |
| Electron Configuration : N L Occupation |
| 1 S 2.0000 |
| 2 S 2.0000 |
| 2 P 4.0000 |
| Full Potential Total Energy -75.023693 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 2 S 1.0500 -.87404 |
| 2 P 1.0500 -.33186 |
| 3 D 1.0500 -.33186 |
| Number of Mesh Points : 631 |
| Pseudoatom Total Energy -15.775323 |
============================================================
============================================================
| Pseudopotential Report Thu Nov 30 13:17:19 1995 |
------------------------------------------------------------
| Atomic Symbol : H |
| Atomic Number : 1 |
| Number of core states : 0 |
| Number of valence states : 1 |
| Exchange-Correlation Functional : |
| Slater exchange : .6667 |
| LDA correlation : Lee-Yang-Parr |
| Exchange GC : Becke (1988) |
| Correlation GC : Lee-Yang-Parr |
| Electron Configuration : N L Occupation |
| 1 S 1.0000 |
| Full Potential Total Energy -.462611 |
| Trouiller-Martins normconserving PP |
| n l rc energy |
| 1 S .5000 -.24002 |
| 2 P .5000 -.24002 |
| Number of Mesh Points : 511 |
| Pseudoatom Total Energy -.462591 |
============================================================
****************************************************************
* 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 *
****************************************************************
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 21048/ 30736 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: ORTHORHOMBIC
LATTICE CONSTANT(a.u.): 20.00000
CELL DIMENSION: 20.0000 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 8000.00000
LATTICE VECTOR A1(BOHR): 20.0000 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 20.0000 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 20.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0500 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0500 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0500
REAL SPACE MESH: 108 108 108
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 39559
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 316426
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 39952/ 50476 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 79108/ 87328 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: 3.20 SECONDS
*** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 84720/ 204664 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 84868/ 550664 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 97452/ 587780 kBYTES ***
ATRHO| CHARGE(R-SPACE): 62.000000 (G-SPACE): 62.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 4.713355 5.117000 5.147803
2 C 5.700169 7.511283 6.130082
3 C 7.419064 7.781703 8.061193
4 C 10.149718 7.859559 7.976911
5 C 11.540368 7.768664 10.254598
6 C 14.162173 7.718019 10.255921
7 C 15.478368 7.799466 7.955368
8 C 14.142331 7.897354 5.663509
9 C 11.528084 7.948565 5.685052
10 O 18.060678 7.756569 7.810615
11 O 4.849415 3.011467 6.110996
12 O 3.704430 5.441088 2.762401
13 H 6.201892 8.648898 4.449171
14 H 6.810195 6.891453 9.852464
15 H 10.514435 7.710271 12.047192
16 H 15.200389 7.605391 12.042468
17 H 15.200200 7.904346 3.890946
18 H 10.500829 7.983147 3.894914
19 H 3.227652 3.713123 2.240270
20 H 18.750806 7.645075 9.530833
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 56
<<<<< CONSTRAINTS >>>>>
FIXED STRUCTURE ELEMENTS
TYPE ATOM ATOM ATOM ATOM VALUE DIFFERENCE
TORSION 1 2 3 4 89.28598 -7.140232E-01
INITIALIZE EMPIRICAL HESSIAN
<<<<< ASSUMED BONDS >>>>>
2 <--> 1 3 <--> 2 4 <--> 3 5 <--> 4 6 <--> 5
7 <--> 6 8 <--> 7 9 <--> 4 9 <--> 8 10 <--> 7
11 <--> 1 12 <--> 1 13 <--> 2 14 <--> 3 15 <--> 5
16 <--> 6 17 <--> 8 18 <--> 9 19 <--> 12 20 <--> 10
<<<<< HYDROGEN BONDS >>>>>
13 <--> 1 13 <--> 3 13 <--> 12 14 <--> 2 14 <--> 4
14 <--> 5 15 <--> 4 15 <--> 6 16 <--> 5 16 <--> 7
17 <--> 7 17 <--> 9 18 <--> 4 18 <--> 8 19 <--> 1
19 <--> 11 20 <--> 6 20 <--> 7
TOTAL NUMBER OF MOLECULAR STRUCTURES: 1
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C 4.713355 5.117000 5.147803
2 C 5.700169 7.511283 6.130082
3 C 7.419064 7.781703 8.061193
4 C 10.149718 7.859559 7.976911
5 C 11.540368 7.768664 10.254598
6 C 14.162173 7.718019 10.255921
7 C 15.478368 7.799466 7.955368
8 C 14.142331 7.897354 5.663509
9 C 11.528084 7.948565 5.685052
10 O 18.060678 7.756569 7.810615
11 O 4.849415 3.011467 6.110996
12 O 3.704430 5.441088 2.762401
13 H 6.201892 8.648898 4.449171
14 H 6.810195 6.891453 9.852464
15 H 10.514435 7.710271 12.047192
16 H 15.200389 7.605391 12.042468
17 H 15.200200 7.904346 3.890946
18 H 10.500829 7.983147 3.894914
19 H 3.227652 3.713123 2.240270
20 H 18.750806 7.645075 9.530833
****************************************************************
CPU TIME FOR INITIALIZATION 31.19 SECONDS
================================================================
= GEOMETRY OPTIMIZATION =
================================================================
NFI GEMAX CNORM ETOT DETOT TCPU
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
1 2.969E-02 4.222E-03 -101.194787 -1.012E+02 34.00
2 2.302E-02 1.361E-03 -103.057454 -1.863E+00 34.55
3 1.887E-02 7.553E-04 -103.263234 -2.058E-01 34.82
4 1.355E-02 4.149E-04 -103.327684 -6.445E-02 35.10
5 8.044E-03 2.392E-04 -103.353300 -2.562E-02 35.12
6 5.560E-03 1.844E-04 -103.363937 -1.064E-02 35.13
7 3.626E-03 1.548E-04 -103.371334 -7.397E-03 35.14
8 3.716E-03 1.341E-04 -103.377456 -6.122E-03 35.16
9 3.596E-03 1.178E-04 -103.382753 -5.297E-03 35.17
10 2.521E-03 1.062E-04 -103.386376 -3.622E-03 35.16
11 1.939E-03 9.565E-05 -103.389768 -3.393E-03 35.17
12 2.476E-03 8.910E-05 -103.391948 -2.180E-03 35.17
13 3.041E-03 8.470E-05 -103.393458 -1.510E-03 35.18
14 2.546E-03 8.188E-05 -103.394466 -1.008E-03 35.19
15 1.668E-03 7.952E-05 -103.395422 -9.557E-04 35.18
16 1.645E-03 7.720E-05 -103.396404 -9.817E-04 35.19
17 1.618E-03 7.551E-05 -103.397216 -8.123E-04 35.19
18 1.647E-03 7.374E-05 -103.398236 -1.020E-03 35.17
19 2.201E-03 7.200E-05 -103.399293 -1.057E-03 35.18
20 1.624E-03 7.087E-05 -103.400001 -7.075E-04 35.19
21 1.544E-03 6.964E-05 -103.400727 -7.263E-04 35.18
22 1.529E-03 6.865E-05 -103.401383 -6.563E-04 35.19
23 1.520E-03 6.793E-05 -103.401899 -5.159E-04 35.17
24 1.511E-03 6.729E-05 -103.402384 -4.852E-04 35.18
ODIIS| Insufficient progress; reset!
25 1.504E-03 6.665E-05 -103.403000 -6.152E-04 34.39
26 2.254E-03 6.647E-05 -103.403582 -5.820E-04 34.64
27 1.485E-03 6.566E-05 -103.403847 -2.656E-04 34.91
28 1.458E-03 6.655E-05 -103.405615 -1.768E-03 35.19
29 1.260E-03 8.616E-05 -103.413121 -7.505E-03 35.18
30 1.261E-03 5.827E-05 -103.412427 6.933E-04 35.18
31 1.148E-03 5.370E-05 -103.414423 -1.995E-03 35.18
32 1.119E-03 5.090E-05 -103.416119 -1.697E-03 35.18
33 1.796E-03 5.083E-05 -103.417226 -1.107E-03 35.18
34 1.306E-03 5.018E-05 -103.417538 -3.118E-04 35.18
35 1.546E-03 5.032E-05 -103.418139 -6.014E-04 35.19
ODIIS| Insufficient progress; reset!
36 3.838E-03 5.412E-05 -103.416500 1.640E-03 34.37
37 7.824E-03 5.937E-05 -103.416880 -3.803E-04 34.63
38 1.143E-03 5.399E-05 -103.417341 -4.606E-04 34.92
39 1.119E-03 5.528E-05 -103.418500 -1.159E-03 35.18
40 1.708E-03 9.267E-05 -103.424624 -6.124E-03 35.18
41 1.190E-03 5.236E-05 -103.422391 2.233E-03 35.18
42 9.490E-04 4.846E-05 -103.424356 -1.965E-03 35.18
43 9.901E-04 4.555E-05 -103.426288 -1.931E-03 35.18
44 1.207E-03 4.449E-05 -103.427780 -1.493E-03 35.18
45 2.293E-03 4.514E-05 -103.427578 2.025E-04 35.18
46 2.189E-03 5.171E-05 -103.426878 6.999E-04 35.18
ODIIS| Insufficient progress; reset!
47 1.067E-03 3.968E-05 -103.428159 -1.281E-03 34.39
48 9.212E-04 4.321E-05 -103.428694 -5.357E-04 34.64
49 4.332E-03 4.874E-05 -103.429841 -1.146E-03 34.92
50 1.045E-03 5.223E-05 -103.431226 -1.386E-03 35.18
51 7.712E-04 5.156E-05 -103.433770 -2.544E-03 35.19
52 7.504E-04 4.917E-05 -103.438019 -4.248E-03 35.18
53 6.919E-04 4.379E-05 -103.441497 -3.478E-03 35.18
54 1.469E-03 4.045E-05 -103.443809 -2.313E-03 35.18
55 8.382E-04 3.834E-05 -103.444046 -2.370E-04 35.18
56 6.203E-04 3.903E-05 -103.442552 1.495E-03 35.18
57 6.722E-04 3.556E-05 -103.443137 -5.859E-04 35.19
58 6.977E-04 3.326E-05 -103.443826 -6.881E-04 35.18
59 7.074E-04 3.095E-05 -103.444987 -1.161E-03 35.19
60 8.621E-04 2.791E-05 -103.447293 -2.306E-03 35.18
61 3.751E-03 2.758E-05 -103.452600 -5.308E-03 35.18
62 1.176E-03 2.685E-05 -103.450916 1.684E-03 35.17
63 6.288E-04 2.592E-05 -103.451209 -2.927E-04 35.18
64 6.021E-04 2.588E-05 -103.451750 -5.415E-04 35.19
65 5.827E-04 2.635E-05 -103.451855 -1.047E-04 35.18
66 5.695E-04 2.675E-05 -103.451998 -1.427E-04 35.18
67 5.626E-04 2.714E-05 -103.452108 -1.099E-04 35.19
68 5.508E-04 2.746E-05 -103.452270 -1.629E-04 35.18
69 5.424E-04 2.776E-05 -103.452411 -1.401E-04 35.17
70 5.374E-04 2.801E-05 -103.452537 -1.267E-04 35.18
71 5.293E-04 2.821E-05 -103.452644 -1.070E-04 35.18
72 5.257E-04 2.837E-05 -103.452756 -1.118E-04 35.17
ODIIS| Insufficient progress; reset!
73 5.196E-04 2.848E-05 -103.452864 -1.078E-04 34.39
74 5.104E-04 2.881E-05 -103.453109 -2.452E-04 34.66
75 1.614E-03 3.363E-05 -103.454505 -1.396E-03 34.90
76 9.185E-04 4.958E-05 -103.457966 -3.461E-03 35.17
77 4.187E-04 4.556E-05 -103.458665 -6.984E-04 35.17
78 4.345E-04 2.698E-05 -103.458863 -1.979E-04 35.18
79 4.292E-04 2.552E-05 -103.459778 -9.148E-04 35.18
80 4.320E-04 2.528E-05 -103.459378 3.995E-04 35.18
81 4.429E-04 2.325E-05 -103.459409 -3.095E-05 35.18
82 4.430E-04 2.173E-05 -103.459494 -8.470E-05 35.18
83 4.540E-04 2.042E-05 -103.459565 -7.106E-05 35.18
84 8.267E-04 1.895E-05 -103.459626 -6.164E-05 35.19
85 1.358E-02 6.805E-05 -103.455910 3.716E-03 35.15
ODIIS| Insufficient progress; reset!
86 1.818E-03 4.126E-05 -103.457914 -2.004E-03 34.40
87 3.560E-03 2.379E-05 -103.458068 -1.541E-04 34.64
88 2.578E-03 2.163E-05 -103.458119 -5.042E-05 34.92
89 6.640E-04 2.152E-05 -103.458115 3.448E-06 35.18
90 3.819E-04 1.709E-05 -103.458130 -1.509E-05 35.19
91 3.723E-04 1.617E-05 -103.458126 4.469E-06 35.19
92 3.802E-04 1.493E-05 -103.458126 1.396E-07 35.18
93 3.889E-04 1.391E-05 -103.458126 -1.073E-09 35.18
94 4.072E-04 1.346E-05 -103.458118 7.795E-06 35.20
95 4.247E-04 1.292E-05 -103.458113 4.467E-06 35.18
96 4.403E-04 1.243E-05 -103.458110 3.443E-06 35.18
97 4.536E-04 1.201E-05 -103.458107 3.014E-06 35.18
98 4.650E-04 1.167E-05 -103.458104 2.783E-06 35.19
99 4.751E-04 1.139E-05 -103.458102 2.647E-06 35.19
100 4.839E-04 1.116E-05 -103.458099 2.568E-06 35.17
101 4.917E-04 1.097E-05 -103.458097 2.488E-06 35.19
102 4.987E-04 1.080E-05 -103.458094 2.416E-06 35.19
103 5.049E-04 1.066E-05 -103.458092 2.315E-06 35.19
104 5.104E-04 1.054E-05 -103.458090 2.235E-06 35.20
ODIIS| Insufficient progress; reset!
105 5.155E-04 1.043E-05 -103.458087 2.143E-06 34.38
106 3.657E-04 1.250E-05 -103.458028 5.899E-05 34.66
107 3.517E-04 1.266E-05 -103.458016 1.207E-05 34.92
108 3.615E-04 1.229E-05 -103.458014 2.595E-06 35.18
109 3.731E-04 1.180E-05 -103.458014 -2.111E-07 35.20
110 3.787E-04 1.160E-05 -103.458011 2.721E-06 35.18
111 3.872E-04 1.124E-05 -103.458011 -4.008E-08 35.21
112 3.889E-04 1.112E-05 -103.458009 2.505E-06 35.18
113 3.938E-04 1.085E-05 -103.458009 4.753E-08 35.19
114 3.997E-04 1.056E-05 -103.458010 -8.339E-07 35.18
115 4.005E-04 1.046E-05 -103.458009 8.472E-07 35.20
116 4.036E-04 1.026E-05 -103.458009 -5.418E-07 35.18
117 4.017E-04 1.022E-05 -103.458009 7.308E-07 35.19
ODIIS| Insufficient progress; reset!
118 4.031E-04 1.005E-05 -103.458009 -7.102E-07 34.40
119 3.076E-04 1.158E-05 -103.457984 2.480E-05 34.65
120 2.917E-04 1.150E-05 -103.457987 -2.902E-06 34.92
121 2.803E-04 1.155E-05 -103.457988 -1.086E-06 35.20
122 2.728E-04 1.163E-05 -103.457989 -8.324E-07 35.18
123 2.692E-04 1.164E-05 -103.457991 -2.077E-06 35.19
124 2.671E-04 1.170E-05 -103.457993 -1.632E-06 35.19
125 2.644E-04 1.175E-05 -103.457995 -2.057E-06 35.18
ODIIS| Insufficient progress; reset!
126 2.613E-04 1.179E-05 -103.457998 -2.576E-06 34.40
127 2.574E-04 1.197E-05 -103.458003 -4.904E-06 34.67
128 2.139E-04 1.564E-05 -103.458071 -6.883E-05 34.93
129 1.854E-04 1.513E-05 -103.458187 -1.156E-04 35.18
130 1.775E-04 1.291E-05 -103.458255 -6.802E-05 35.18
131 1.640E-04 9.485E-06 -103.458429 -1.741E-04 35.19
132 1.619E-04 8.833E-06 -103.458487 -5.771E-05 35.19
133 1.582E-04 8.182E-06 -103.458538 -5.134E-05 35.18
134 1.560E-04 7.934E-06 -103.458557 -1.909E-05 35.18
135 1.533E-04 7.672E-06 -103.458583 -2.549E-05 35.19
136 1.477E-04 7.366E-06 -103.458626 -4.321E-05 35.19
137 1.358E-04 6.726E-06 -103.458712 -8.581E-05 35.19
138 1.199E-04 6.077E-06 -103.458803 -9.151E-05 35.18
139 1.043E-04 5.483E-06 -103.458908 -1.051E-04 35.18
140 1.061E-04 5.120E-06 -103.458994 -8.548E-05 35.18
141 1.094E-04 4.908E-06 -103.459047 -5.271E-05 35.20
142 1.108E-04 4.801E-06 -103.459077 -3.046E-05 35.18
143 1.111E-04 4.736E-06 -103.459103 -2.547E-05 35.18
144 1.101E-04 4.678E-06 -103.459121 -1.851E-05 35.18
145 1.082E-04 4.624E-06 -103.459135 -1.393E-05 35.19
ODIIS| Insufficient progress; reset!
146 1.061E-04 4.576E-06 -103.459146 -1.084E-05 34.37
147 1.046E-04 4.520E-06 -103.459148 -1.985E-06 34.67
148 1.037E-04 4.473E-06 -103.459149 -1.234E-06 34.92
149 1.070E-04 4.935E-06 -103.459168 -1.852E-05 35.20
150 7.082E-05 5.801E-06 -103.459213 -4.507E-05 35.20
151 7.752E-05 3.689E-06 -103.459208 4.622E-06 35.18
152 7.107E-05 3.404E-06 -103.459220 -1.167E-05 35.19
153 1.172E-04 3.198E-06 -103.459237 -1.727E-05 35.20
154 8.945E-05 3.185E-06 -103.459238 -1.029E-06 35.18
155 1.082E-04 3.210E-06 -103.459243 -5.256E-06 35.18
156 2.204E-04 3.806E-06 -103.459209 3.457E-05 35.18
ODIIS| Insufficient progress; reset!
157 7.577E-05 3.341E-06 -103.459217 -8.823E-06 34.39
158 1.195E-04 3.425E-06 -103.459221 -3.599E-06 34.65
159 9.078E-05 3.427E-06 -103.459223 -2.199E-06 34.93
160 6.922E-05 3.751E-06 -103.459243 -2.023E-05 35.19
161 6.803E-05 3.635E-06 -103.459261 -1.734E-05 35.18
162 6.462E-05 3.293E-06 -103.459280 -1.879E-05 35.19
163 6.387E-05 3.160E-06 -103.459287 -7.302E-06 35.18
164 6.456E-05 3.116E-06 -103.459283 3.686E-06 35.19
165 6.263E-05 2.859E-06 -103.459287 -3.657E-06 35.18
166 7.064E-05 2.694E-06 -103.459291 -4.030E-06 35.18
167 7.631E-05 2.551E-06 -103.459298 -6.635E-06 35.19
168 8.090E-05 2.402E-06 -103.459309 -1.128E-05 35.18
169 1.002E-04 2.450E-06 -103.459327 -1.770E-05 35.19
170 6.969E-05 2.435E-06 -103.459318 8.096E-06 35.19
171 7.299E-05 2.393E-06 -103.459320 -1.455E-06 35.19
172 7.311E-05 2.376E-06 -103.459324 -4.377E-06 35.18
173 7.172E-05 2.387E-06 -103.459326 -1.746E-06 35.19
ODIIS| Insufficient progress; reset!
174 6.900E-05 2.410E-06 -103.459328 -1.689E-06 34.38
175 6.110E-05 2.523E-06 -103.459330 -2.357E-06 34.66
176 7.523E-05 2.941E-06 -103.459338 -8.232E-06 34.92
177 5.946E-05 3.090E-06 -103.459348 -9.272E-06 35.19
178 5.812E-05 2.973E-06 -103.459357 -9.297E-06 35.18
179 5.262E-05 2.745E-06 -103.459380 -2.304E-05 35.20
180 4.966E-05 2.555E-06 -103.459392 -1.205E-05 35.18
181 4.936E-05 2.370E-06 -103.459400 -8.392E-06 35.19
182 4.965E-05 2.333E-06 -103.459400 1.759E-07 35.19
183 4.789E-05 2.158E-06 -103.459402 -1.463E-06 35.19
184 5.519E-05 2.035E-06 -103.459403 -1.531E-06 35.19
185 6.224E-05 1.910E-06 -103.459407 -3.712E-06 35.18
186 3.364E-04 2.656E-06 -103.459430 -2.281E-05 35.18
ODIIS| Insufficient progress; reset!
187 7.138E-05 1.923E-06 -103.459413 1.711E-05 34.38
188 1.382E-04 2.040E-06 -103.459414 -1.464E-06 34.65
189 4.946E-05 2.015E-06 -103.459415 -7.569E-07 34.92
190 4.705E-05 2.414E-06 -103.459421 -5.924E-06 35.18
191 4.814E-05 2.517E-06 -103.459427 -6.357E-06 35.20
192 4.799E-05 2.282E-06 -103.459434 -7.334E-06 35.18
193 5.543E-05 2.244E-06 -103.459443 -8.203E-06 35.19
194 4.359E-05 2.121E-06 -103.459441 1.953E-06 35.18
195 4.220E-05 1.926E-06 -103.459444 -2.883E-06 35.20
196 8.860E-05 1.726E-06 -103.459450 -6.778E-06 35.19
197 8.727E-05 1.727E-06 -103.459451 -5.053E-07 35.19
198 1.163E-04 1.777E-06 -103.459451 -5.714E-07 35.18
199 1.008E-04 2.061E-06 -103.459441 1.081E-05 35.20
ODIIS| Insufficient progress; reset!
200 4.376E-05 1.887E-06 -103.459441 -5.848E-07 34.39
201 5.605E-05 1.922E-06 -103.459442 -1.281E-06 34.66
202 4.458E-05 1.920E-06 -103.459443 -7.038E-07 34.93
203 4.289E-05 2.041E-06 -103.459450 -6.376E-06 35.19
204 4.166E-05 2.034E-06 -103.459456 -6.624E-06 35.19
205 4.085E-05 1.883E-06 -103.459463 -6.519E-06 35.20
206 3.904E-05 1.814E-06 -103.459473 -1.062E-05 35.18
207 3.942E-05 1.774E-06 -103.459473 6.948E-07 35.20
208 3.895E-05 1.616E-06 -103.459478 -5.286E-06 35.20
209 4.339E-05 1.527E-06 -103.459482 -4.221E-06 35.18
210 4.413E-05 1.490E-06 -103.459486 -3.592E-06 35.19
211 1.045E-04 1.601E-06 -103.459483 2.284E-06 35.19
ODIIS| Insufficient progress; reset!
212 4.622E-03 8.297E-05 -103.458519 9.640E-04 34.37
213 9.108E-03 3.133E-05 -103.458636 -1.163E-04 34.63
214 7.919E-04 1.528E-05 -103.458950 -3.147E-04 34.92
215 1.329E-04 5.767E-06 -103.458973 -2.267E-05 35.19
216 2.027E-04 4.217E-06 -103.458981 -8.092E-06 35.19
217 1.459E-04 4.019E-06 -103.458987 -5.597E-06 35.19
218 2.487E-04 4.265E-06 -103.458996 -8.913E-06 35.19
219 2.644E-04 4.575E-06 -103.459010 -1.420E-05 35.17
ODIIS| Insufficient progress; reset!
220 1.165E-04 4.268E-06 -103.459013 -2.710E-06 34.40
221 2.320E-04 4.184E-06 -103.459018 -5.329E-06 34.65
222 9.130E-05 4.056E-06 -103.459020 -2.283E-06 34.92
223 9.125E-05 4.034E-06 -103.459021 -1.103E-06 35.19
224 9.159E-05 4.142E-06 -103.459017 4.546E-06 35.19
225 8.825E-05 3.809E-06 -103.459021 -3.989E-06 35.18
226 9.798E-05 3.641E-06 -103.459027 -6.205E-06 35.19
227 1.041E-04 3.503E-06 -103.459037 -9.562E-06 35.21
228 1.075E-04 3.377E-06 -103.459051 -1.484E-05 35.19
229 9.929E-05 3.406E-06 -103.459065 -1.357E-05 35.20
230 9.262E-05 3.456E-06 -103.459067 -2.504E-06 35.19
231 8.964E-05 3.710E-06 -103.459062 5.301E-06 35.19
232 9.951E-05 3.444E-06 -103.459072 -9.496E-06 35.18
ODIIS| Insufficient progress; reset!
233 9.873E-05 3.453E-06 -103.459064 7.819E-06 34.38
234 1.231E-04 3.647E-06 -103.459069 -4.646E-06 34.66
235 8.745E-05 3.635E-06 -103.459071 -2.503E-06 34.91
236 8.338E-05 4.235E-06 -103.459095 -2.364E-05 35.19
237 8.293E-05 4.341E-06 -103.459117 -2.255E-05 35.20
238 7.746E-05 3.962E-06 -103.459150 -3.309E-05 35.19
239 7.940E-05 3.823E-06 -103.459186 -3.557E-05 35.18
240 7.316E-05 3.597E-06 -103.459180 6.353E-06 35.19
241 7.010E-05 3.229E-06 -103.459194 -1.474E-05 35.19
242 4.193E-04 6.069E-06 -103.459076 1.179E-04 35.19
ODIIS| Insufficient progress; reset!
243 9.487E-04 3.216E-05 -103.459250 -1.734E-04 34.38
244 5.334E-04 1.816E-05 -103.459404 -1.542E-04 34.66
245 3.010E-04 9.965E-06 -103.459476 -7.249E-05 34.91
246 3.829E-04 6.282E-06 -103.459498 -2.150E-05 35.20
247 2.024E-04 4.824E-06 -103.459506 -8.136E-06 35.18
248 1.204E-04 3.948E-06 -103.459511 -4.935E-06 35.18
249 6.065E-05 3.567E-06 -103.459514 -2.616E-06 35.19
250 5.675E-05 3.246E-06 -103.459517 -2.854E-06 35.19
251 5.596E-05 3.025E-06 -103.459519 -2.672E-06 35.18
252 6.280E-05 2.837E-06 -103.459522 -2.712E-06 35.18
253 5.428E-05 2.676E-06 -103.459525 -2.651E-06 35.18
254 4.833E-05 2.538E-06 -103.459528 -2.948E-06 35.19
255 5.381E-05 2.406E-06 -103.459531 -3.451E-06 35.20
256 7.179E-05 2.314E-06 -103.459534 -2.813E-06 35.19
257 8.723E-05 2.219E-06 -103.459537 -3.525E-06 35.18
258 6.462E-05 2.161E-06 -103.459539 -2.053E-06 35.19
259 5.620E-05 2.078E-06 -103.459542 -2.780E-06 35.18
260 4.952E-05 2.022E-06 -103.459543 -1.305E-06 35.19
261 5.868E-05 1.971E-06 -103.459545 -1.435E-06 35.19
262 6.285E-05 1.927E-06 -103.459546 -1.426E-06 35.18
263 3.949E-05 1.900E-06 -103.459547 -7.716E-07 35.20
264 3.839E-05 1.851E-06 -103.459549 -1.634E-06 35.18
265 3.764E-05 1.813E-06 -103.459550 -1.276E-06 35.19
266 5.275E-05 1.772E-06 -103.459551 -1.467E-06 35.19
267 7.150E-05 1.729E-06 -103.459553 -1.601E-06 35.18
268 4.483E-05 1.704E-06 -103.459554 -7.728E-07 35.19
269 3.727E-05 1.661E-06 -103.459555 -1.223E-06 35.18
270 3.418E-05 1.632E-06 -103.459556 -7.164E-07 35.20
271 3.378E-05 1.604E-06 -103.459557 -8.487E-07 35.18
272 4.847E-05 1.574E-06 -103.459558 -9.650E-07 35.19
273 3.821E-05 1.552E-06 -103.459558 -8.113E-07 35.19
274 3.280E-05 1.518E-06 -103.459560 -1.147E-06 35.19
275 3.639E-05 1.488E-06 -103.459560 -8.870E-07 35.19
276 3.682E-05 1.462E-06 -103.459561 -8.117E-07 35.18
277 5.057E-05 1.436E-06 -103.459562 -7.228E-07 35.19
278 3.390E-05 1.416E-06 -103.459563 -5.708E-07 35.19
279 2.891E-05 1.393E-06 -103.459563 -6.206E-07 35.18
280 2.855E-05 1.371E-06 -103.459564 -6.246E-07 35.92
281 2.795E-05 1.348E-06 -103.459564 -7.138E-07 35.92
282 4.543E-05 1.327E-06 -103.459565 -6.513E-07 35.93
283 3.751E-05 1.307E-06 -103.459566 -7.069E-07 35.93
284 2.623E-05 1.287E-06 -103.459566 -5.109E-07 35.92
285 2.832E-05 1.266E-06 -103.459567 -5.306E-07 35.93
286 2.575E-05 1.247E-06 -103.459567 -5.200E-07 35.92
287 3.441E-05 1.232E-06 -103.459568 -3.632E-07 35.94
288 2.928E-05 1.214E-06 -103.459568 -5.821E-07 35.94
289 2.400E-05 1.198E-06 -103.459569 -4.282E-07 35.93
290 2.630E-05 1.180E-06 -103.459569 -4.899E-07 35.92
291 2.651E-05 1.161E-06 -103.459570 -5.917E-07 35.92
292 3.617E-05 1.149E-06 -103.459570 -2.762E-07 35.93
293 2.941E-05 1.131E-06 -103.459571 -5.200E-07 35.92
294 2.175E-05 1.118E-06 -103.459571 -3.005E-07 35.92
295 2.149E-05 1.104E-06 -103.459571 -3.252E-07 35.92
296 2.127E-05 1.088E-06 -103.459572 -4.875E-07 35.92
297 2.928E-05 1.078E-06 -103.459572 -2.430E-07 35.94
ODIIS| Insufficient progress; reset!
298 2.865E-05 1.063E-06 -103.459573 -4.878E-07 35.12
299 5.720E-05 1.065E-06 -103.459573 -3.371E-07 35.39
300 2.043E-05 1.042E-06 -103.459573 -1.410E-07 35.66
301 1.943E-05 1.111E-06 -103.459575 -1.538E-06 35.92
302 2.608E-05 3.108E-06 -103.459582 -7.977E-06 35.94
303 2.422E-05 8.504E-07 -103.459579 3.991E-06 35.93
304 1.731E-05 7.643E-07 -103.459580 -1.236E-06 35.92
305 7.041E-05 7.617E-07 -103.459582 -2.404E-06 35.94
306 1.889E-05 7.150E-07 -103.459581 1.323E-06 35.94
307 1.986E-05 6.913E-07 -103.459581 1.175E-07 35.94
308 2.135E-05 6.552E-07 -103.459581 -1.744E-07 35.93
309 2.223E-05 6.430E-07 -103.459581 -1.126E-07 35.92
310 2.251E-05 6.409E-07 -103.459581 -1.410E-07 35.92
311 2.224E-05 6.433E-07 -103.459581 -1.481E-07 35.93
ODIIS| Insufficient progress; reset!
312 2.127E-05 6.542E-07 -103.459581 -1.050E-07 35.13
313 1.683E-05 7.015E-07 -103.459582 -1.409E-07 35.39
314 1.640E-05 8.469E-07 -103.459582 -5.056E-07 35.65
315 1.665E-05 8.477E-07 -103.459583 -4.988E-07 35.93
316 1.639E-05 8.264E-07 -103.459583 -5.872E-07 35.92
317 1.549E-05 7.913E-07 -103.459584 -1.340E-06 35.92
318 1.453E-05 7.240E-07 -103.459586 -1.106E-06 35.92
319 1.379E-05 6.648E-07 -103.459587 -1.073E-06 35.93
320 1.389E-05 6.460E-07 -103.459587 2.132E-08 35.93
321 1.375E-05 5.888E-07 -103.459587 -3.700E-07 35.92
322 1.618E-05 5.495E-07 -103.459587 -3.754E-07 35.92
323 1.807E-05 5.193E-07 -103.459588 -7.300E-07 35.92
324 1.758E-05 5.292E-07 -103.459588 -1.369E-08 35.94
325 1.738E-05 5.436E-07 -103.459588 1.027E-07 35.93
ODIIS| Insufficient progress; reset!
326 1.648E-05 5.334E-07 -103.459587 5.414E-07 35.13
327 1.385E-05 5.630E-07 -103.459588 -1.203E-07 35.38
328 1.362E-05 6.511E-07 -103.459588 -4.029E-07 35.66
329 1.369E-05 6.703E-07 -103.459588 -4.697E-07 35.92
330 1.365E-05 6.614E-07 -103.459589 -5.424E-07 35.92
ODIIS| Insufficient progress; reset!
331 1.283E-05 6.345E-07 -103.459590 -1.466E-06 35.12
332 1.319E-05 5.702E-07 -103.459591 -1.008E-07 35.39
333 1.210E-05 5.613E-07 -103.459591 -2.490E-08 35.66
334 1.245E-05 6.022E-07 -103.459590 1.448E-07 35.92
335 1.191E-05 5.552E-07 -103.459590 8.969E-09 35.92
ODIIS| Insufficient progress; reset!
336 1.242E-05 5.003E-07 -103.459590 -6.601E-08 35.13
337 1.235E-05 5.138E-07 -103.459591 -9.409E-08 35.40
338 1.217E-05 5.511E-07 -103.459591 -3.187E-07 35.67
339 1.192E-05 5.593E-07 -103.459591 -4.290E-07 35.93
340 1.159E-05 5.509E-07 -103.459592 -4.875E-07 35.92
341 1.078E-05 5.258E-07 -103.459593 -1.275E-06 35.92
342 1.043E-05 4.984E-07 -103.459594 -7.848E-07 35.94
343 9.932E-06 4.616E-07 -103.459595 -1.111E-06 35.92
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.7134 5.1170 5.1478 -7.378E-03 -2.017E-02 -1.125E-02
2 C 5.7002 7.5113 6.1301 -7.777E-03 2.171E-03 6.697E-02
3 C 7.4191 7.7817 8.0612 -2.906E-02 2.285E-02 -5.479E-02
4 C 10.1497 7.8596 7.9769 3.747E-02 -8.155E-03 6.509E-03
5 C 11.5404 7.7687 10.2546 -1.791E-02 3.422E-03 -1.906E-02
6 C 14.1622 7.7180 10.2559 1.260E-02 -8.653E-04 -1.235E-02
7 C 15.4784 7.7995 7.9554 -6.908E-03 1.984E-03 4.003E-03
8 C 14.1423 7.8974 5.6635 7.476E-03 -1.391E-03 9.619E-03
9 C 11.5281 7.9486 5.6851 -1.189E-02 4.478E-05 1.881E-02
10 O 18.0607 7.7566 7.8106 1.458E-03 8.031E-04 4.508E-04
11 O 4.8494 3.0115 6.1110 3.032E-03 1.591E-02 -1.134E-02
12 O 3.7044 5.4411 2.7624 8.353E-03 8.948E-04 1.031E-02
13 H 6.2019 8.6489 4.4492 1.349E-02 -8.532E-03 -4.882E-03
14 H 6.8102 6.8915 9.8525 6.108E-05 -8.456E-03 -2.749E-03
15 H 10.5144 7.7103 12.0472 -1.744E-03 3.176E-04 2.388E-03
16 H 15.2004 7.6054 12.0425 1.232E-03 -9.865E-04 2.111E-03
17 H 15.2002 7.9043 3.8909 1.082E-03 -1.132E-03 -2.283E-03
18 H 10.5008 7.9831 3.8949 -1.607E-03 5.215E-06 -2.312E-03
19 H 3.2277 3.7131 2.2403 1.579E-03 1.064E-04 1.538E-03
20 H 18.7508 7.6451 9.5308 -3.820E-03 3.559E-05 -1.761E-03
****************************************************************
*** TOTAL STEP NR. 343 GEOMETRY STEP NR. 1 ***
*** GNMAX= 9.915537E-02 ETOT= -103.459595 ***
*** GNORM= 2.220042E-02 DETOT= 0.000E+00 ***
*** CNSTR= 4.871623E-02 TCPU= 12078.40 ***
****************************************************************
1 3.312E-02 4.332E-03 -101.861478 1.598E+00 34.41
2 2.535E-02 1.427E-03 -103.189647 -1.328E+00 34.63
3 7.792E-03 8.758E-04 -103.385525 -1.959E-01 34.90
4 6.274E-03 4.881E-04 -103.436983 -5.146E-02 35.18
5 5.967E-03 2.440E-04 -103.454666 -1.768E-02 35.16
6 3.927E-03 6.988E-05 -103.461184 -6.518E-03 35.18
7 2.453E-03 4.159E-05 -103.461963 -7.789E-04 35.18
8 9.397E-04 3.135E-05 -103.462218 -2.547E-04 35.18
9 6.474E-04 2.360E-05 -103.462427 -2.095E-04 35.19
10 6.695E-04 1.915E-05 -103.462544 -1.167E-04 35.20
11 4.478E-04 1.616E-05 -103.462623 -7.917E-05 35.20
12 3.528E-04 1.257E-05 -103.462711 -8.801E-05 35.18
13 3.558E-04 1.086E-05 -103.462752 -4.046E-05 35.18
14 2.816E-04 9.311E-06 -103.462786 -3.468E-05 35.19
15 2.755E-04 8.202E-06 -103.462811 -2.457E-05 35.20
16 2.110E-04 7.389E-06 -103.462830 -1.897E-05 35.19
17 1.279E-04 6.740E-06 -103.462844 -1.426E-05 35.19
18 1.396E-04 6.032E-06 -103.462861 -1.675E-05 35.18
19 1.531E-04 5.584E-06 -103.462872 -1.072E-05 35.18
20 1.531E-04 5.120E-06 -103.462883 -1.123E-05 35.19
21 1.426E-04 4.676E-06 -103.462894 -1.097E-05 35.19
22 9.132E-05 4.466E-06 -103.462899 -4.956E-06 35.18
23 8.474E-05 4.096E-06 -103.462908 -9.289E-06 35.19
24 1.079E-04 3.923E-06 -103.462912 -4.389E-06 35.21
25 8.989E-05 3.725E-06 -103.462917 -5.137E-06 35.19
26 9.138E-05 3.491E-06 -103.462924 -6.246E-06 35.19
27 6.546E-05 3.380E-06 -103.462927 -2.939E-06 35.19
28 5.664E-05 3.170E-06 -103.462932 -5.572E-06 35.19
29 8.385E-05 3.041E-06 -103.462936 -3.537E-06 35.19
30 7.851E-05 2.929E-06 -103.462939 -3.027E-06 35.19
31 6.727E-05 2.794E-06 -103.462942 -3.544E-06 35.18
32 6.243E-05 2.716E-06 -103.462944 -2.014E-06 35.19
33 4.534E-05 2.606E-06 -103.462947 -2.794E-06 35.19
34 6.187E-05 2.517E-06 -103.462950 -2.404E-06 35.19
35 6.252E-05 2.441E-06 -103.462952 -2.077E-06 35.20
36 5.353E-05 2.356E-06 -103.462954 -2.295E-06 35.18
37 6.332E-05 2.283E-06 -103.462956 -1.998E-06 35.20
38 4.252E-05 2.215E-06 -103.462958 -1.699E-06 35.18
39 5.345E-05 2.145E-06 -103.462959 -1.785E-06 35.18
40 5.439E-05 2.089E-06 -103.462961 -1.486E-06 35.19
41 4.116E-05 2.039E-06 -103.462962 -1.215E-06 35.18
42 5.336E-05 1.977E-06 -103.462964 -1.661E-06 35.20
43 3.913E-05 1.934E-06 -103.462965 -1.114E-06 35.17
44 4.523E-05 1.878E-06 -103.462966 -1.470E-06 35.19
45 5.009E-05 1.826E-06 -103.462968 -1.405E-06 35.19
46 4.098E-05 1.793E-06 -103.462969 -8.065E-07 35.19
47 5.048E-05 1.739E-06 -103.462970 -1.431E-06 35.18
48 4.281E-05 1.709E-06 -103.462971 -7.227E-07 35.19
49 3.621E-05 1.669E-06 -103.462972 -9.890E-07 35.18
50 3.985E-05 1.625E-06 -103.462973 -1.171E-06 35.19
51 3.615E-05 1.602E-06 -103.462973 -5.517E-07 35.18
52 4.421E-05 1.556E-06 -103.462975 -1.268E-06 35.19
53 4.673E-05 1.530E-06 -103.462975 -6.827E-07 35.19
54 3.456E-05 1.501E-06 -103.462976 -7.753E-07 35.19
55 3.514E-05 1.462E-06 -103.462977 -1.011E-06 35.20
56 3.304E-05 1.446E-06 -103.462978 -3.413E-07 35.18
57 3.460E-05 1.410E-06 -103.462978 -9.431E-07 35.18
58 4.212E-05 1.389E-06 -103.462979 -5.921E-07 35.19
59 2.876E-05 1.367E-06 -103.462980 -6.090E-07 35.20
60 3.060E-05 1.334E-06 -103.462981 -8.922E-07 35.92
61 3.300E-05 1.319E-06 -103.462981 -3.746E-07 35.92
62 3.117E-05 1.292E-06 -103.462982 -7.335E-07 35.93
63 4.015E-05 1.273E-06 -103.462982 -5.348E-07 35.92
64 2.486E-05 1.257E-06 -103.462983 -4.189E-07 35.94
65 2.383E-05 1.233E-06 -103.462983 -6.458E-07 35.92
66 2.758E-05 1.219E-06 -103.462984 -3.872E-07 35.93
67 2.514E-05 1.199E-06 -103.462984 -5.644E-07 35.92
68 3.751E-05 1.181E-06 -103.462985 -5.384E-07 35.93
69 2.745E-05 1.167E-06 -103.462985 -4.077E-07 35.92
70 2.319E-05 1.148E-06 -103.462986 -5.375E-07 35.93
71 2.600E-05 1.134E-06 -103.462986 -3.672E-07 35.92
72 2.154E-05 1.120E-06 -103.462986 -3.799E-07 35.93
73 3.009E-05 1.106E-06 -103.462987 -4.246E-07 35.93
ODIIS| Insufficient progress; reset!
74 2.578E-05 1.094E-06 -103.462987 -3.745E-07 35.13
75 5.046E-05 1.091E-06 -103.462988 -4.056E-07 35.39
76 1.881E-05 1.073E-06 -103.462988 -1.661E-07 35.66
77 3.670E-05 1.196E-06 -103.462990 -2.608E-06 35.93
78 5.084E-05 3.507E-06 -103.463002 -1.188E-05 35.91
ODIIS| Insufficient progress; reset!
79 4.449E-05 8.258E-07 -103.462996 6.164E-06 35.13
80 8.755E-05 8.390E-07 -103.462996 -2.164E-07 35.40
81 1.440E-05 8.132E-07 -103.462996 -1.004E-07 35.65
82 1.428E-05 8.016E-07 -103.462997 -1.745E-07 35.93
83 1.379E-05 8.334E-07 -103.462998 -1.102E-06 35.93
84 1.386E-05 7.764E-07 -103.462998 -7.578E-08 35.91
85 3.589E-05 7.399E-07 -103.463001 -3.677E-06 35.94
86 5.811E-05 6.987E-07 -103.463005 -3.944E-06 35.93
87 2.491E-05 6.310E-07 -103.463006 -7.795E-07 35.94
88 1.049E-05 5.836E-07 -103.463009 -2.838E-06 35.91
89 1.055E-05 5.648E-07 -103.463009 -4.418E-08 35.92
90 1.052E-05 5.591E-07 -103.463009 -3.025E-07 35.93
91 1.048E-05 5.548E-07 -103.463010 -2.724E-07 35.92
92 1.099E-05 5.511E-07 -103.463010 -1.459E-07 35.92
ODIIS| Insufficient progress; reset!
93 1.041E-05 5.475E-07 -103.463010 -1.514E-07 35.12
94 1.040E-05 5.455E-07 -103.463010 -9.924E-08 35.42
95 1.038E-05 5.422E-07 -103.463010 -4.206E-08 35.66
96 1.030E-05 5.461E-07 -103.463010 -3.061E-07 35.92
97 1.114E-05 1.327E-06 -103.463015 -4.350E-06 35.92
98 9.980E-06 4.971E-07 -103.463012 3.051E-06 35.93
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.6374 5.1211 5.1506 -9.224E-03 -2.106E-02 -1.074E-02
2 C 5.7454 7.4889 6.0712 -7.051E-03 4.837E-03 6.347E-02
3 C 7.4486 7.7266 8.0288 -2.705E-02 2.206E-02 -5.175E-02
4 C 10.1752 7.8390 7.9618 3.715E-02 -7.390E-03 6.321E-03
5 C 11.5544 7.7462 10.2500 -1.766E-02 3.275E-03 -1.845E-02
6 C 14.1754 7.7204 10.2681 1.252E-02 -6.571E-04 -1.173E-02
7 C 15.5060 7.8297 7.9747 -7.028E-03 1.868E-03 4.051E-03
8 C 14.1837 7.9307 5.6734 7.173E-03 -1.360E-03 9.049E-03
9 C 11.5695 7.9566 5.6772 -1.203E-02 -4.797E-04 1.810E-02
10 O 18.0899 7.8117 7.8455 1.826E-03 -1.167E-04 6.161E-04
11 O 4.6815 3.0301 6.1630 3.728E-03 1.405E-02 -1.145E-02
12 O 3.6219 5.4358 2.7644 8.462E-03 2.465E-03 9.554E-03
13 H 6.2769 8.6004 4.3830 1.248E-02 -7.573E-03 -5.057E-03
14 H 6.8214 6.8366 9.8136 8.211E-05 -8.223E-03 -1.691E-03
15 H 10.5182 7.6663 12.0351 -1.623E-03 2.915E-04 2.221E-03
16 H 15.2032 7.6057 12.0598 1.106E-03 -9.438E-04 1.957E-03
17 H 15.2537 7.9600 3.9088 1.031E-03 -1.045E-03 -2.161E-03
18 H 10.5547 7.9936 3.8808 -1.492E-03 4.719E-05 -2.189E-03
19 H 3.0631 3.7174 2.2846 1.193E-03 -9.106E-04 1.113E-03
20 H 18.7745 7.6957 9.5681 -3.511E-03 6.751E-05 -1.655E-03
****************************************************************
*** TOTAL STEP NR. 441 GEOMETRY STEP NR. 2 ***
*** GNMAX= 2.877061E-01 [1.68E-01] ETOT= -103.463012 ***
*** GNORM= 6.320033E-02 DETOT= -3.417E-03 ***
*** CNSTR= 3.097688E-01 TCPU= 3470.86 ***
****************************************************************
1 2.097E-02 3.152E-03 -102.631977 8.310E-01 34.40
2 1.581E-02 1.005E-03 -103.347431 -7.155E-01 34.64
3 4.578E-03 6.043E-04 -103.433968 -8.654E-02 34.91
4 3.611E-03 2.972E-04 -103.457081 -2.311E-02 35.18
5 2.990E-03 1.217E-04 -103.463674 -6.593E-03 35.17
6 1.619E-03 4.141E-05 -103.465256 -1.582E-03 35.18
7 1.004E-03 2.388E-05 -103.465546 -2.895E-04 35.18
8 4.133E-04 1.799E-05 -103.465632 -8.646E-05 35.18
9 2.937E-04 1.351E-05 -103.465708 -7.585E-05 35.18
10 2.878E-04 1.067E-05 -103.465750 -4.192E-05 35.19
11 2.096E-04 8.871E-06 -103.465776 -2.593E-05 35.18
12 1.767E-04 6.764E-06 -103.465805 -2.962E-05 35.19
13 1.907E-04 5.865E-06 -103.465818 -1.269E-05 35.20
14 1.482E-04 5.076E-06 -103.465829 -1.081E-05 35.18
15 1.545E-04 4.493E-06 -103.465837 -8.409E-06 35.19
16 1.057E-04 4.115E-06 -103.465843 -6.059E-06 35.19
17 7.830E-05 3.778E-06 -103.465848 -4.918E-06 35.19
18 8.749E-05 3.455E-06 -103.465854 -5.517E-06 35.19
19 8.769E-05 3.227E-06 -103.465858 -3.812E-06 35.18
20 1.044E-04 3.001E-06 -103.465861 -3.894E-06 35.19
21 9.944E-05 2.778E-06 -103.465865 -3.939E-06 35.18
22 5.672E-05 2.653E-06 -103.465867 -1.779E-06 35.18
23 6.281E-05 2.449E-06 -103.465870 -3.312E-06 35.19
24 6.693E-05 2.348E-06 -103.465872 -1.450E-06 35.19
25 6.302E-05 2.237E-06 -103.465874 -1.722E-06 35.19
26 7.247E-05 2.098E-06 -103.465876 -2.212E-06 35.19
27 4.628E-05 2.031E-06 -103.465877 -9.613E-07 35.19
28 5.457E-05 1.896E-06 -103.465879 -2.006E-06 35.18
29 5.614E-05 1.813E-06 -103.465880 -1.193E-06 35.18
30 4.960E-05 1.741E-06 -103.465881 -9.862E-07 35.20
31 6.064E-05 1.645E-06 -103.465882 -1.271E-06 35.19
32 4.258E-05 1.601E-06 -103.465883 -5.519E-07 35.18
33 4.113E-05 1.522E-06 -103.465884 -9.585E-07 35.19
34 3.788E-05 1.464E-06 -103.465885 -7.503E-07 35.19
35 3.831E-05 1.414E-06 -103.465885 -6.276E-07 35.18
36 4.665E-05 1.350E-06 -103.465886 -7.863E-07 35.19
37 4.107E-05 1.305E-06 -103.465887 -5.891E-07 35.18
38 3.739E-05 1.255E-06 -103.465887 -5.395E-07 35.19
39 3.163E-05 1.207E-06 -103.465888 -5.526E-07 35.18
40 3.292E-05 1.172E-06 -103.465888 -3.881E-07 35.18
41 3.297E-05 1.134E-06 -103.465888 -3.849E-07 35.18
42 3.027E-05 1.096E-06 -103.465889 -4.429E-07 35.18
43 2.755E-05 1.065E-06 -103.465889 -3.354E-07 35.19
44 2.489E-05 1.027E-06 -103.465890 -4.288E-07 35.92
45 3.115E-05 9.920E-07 -103.465890 -3.887E-07 35.92
46 3.033E-05 9.682E-07 -103.465890 -2.338E-07 35.93
47 2.754E-05 9.330E-07 -103.465891 -3.776E-07 35.92
48 2.239E-05 9.122E-07 -103.465891 -1.809E-07 35.93
49 1.810E-05 8.860E-07 -103.465891 -2.567E-07 35.92
50 2.226E-05 8.582E-07 -103.465891 -2.884E-07 35.93
51 2.241E-05 8.420E-07 -103.465892 -1.629E-07 35.94
52 2.350E-05 8.120E-07 -103.465892 -3.242E-07 35.93
53 2.159E-05 7.935E-07 -103.465892 -1.848E-07 35.93
54 1.803E-05 7.730E-07 -103.465892 -1.970E-07 35.92
55 2.025E-05 7.488E-07 -103.465892 -2.295E-07 35.94
56 1.847E-05 7.384E-07 -103.465893 -8.746E-08 35.91
57 1.693E-05 7.173E-07 -103.465893 -2.049E-07 35.94
58 1.746E-05 7.024E-07 -103.465893 -1.418E-07 35.93
59 1.364E-05 6.871E-07 -103.465893 -1.537E-07 35.91
60 1.720E-05 6.666E-07 -103.465893 -2.051E-07 35.92
61 1.795E-05 6.563E-07 -103.465893 -1.056E-07 35.92
62 1.745E-05 6.393E-07 -103.465894 -1.591E-07 35.92
63 1.694E-05 6.268E-07 -103.465894 -1.165E-07 35.91
64 1.120E-05 6.162E-07 -103.465894 -9.163E-08 35.92
65 1.202E-05 6.020E-07 -103.465894 -1.277E-07 35.94
66 1.266E-05 5.923E-07 -103.465894 -9.822E-08 35.91
67 1.434E-05 5.805E-07 -103.465894 -1.180E-07 35.92
68 1.599E-05 5.686E-07 -103.465894 -1.230E-07 35.91
69 1.114E-05 5.591E-07 -103.465894 -9.767E-08 35.92
70 1.208E-05 5.478E-07 -103.465894 -9.911E-08 35.93
71 1.168E-05 5.388E-07 -103.465894 -8.569E-08 35.92
72 1.187E-05 5.309E-07 -103.465895 -6.965E-08 35.92
73 1.186E-05 5.222E-07 -103.465895 -8.577E-08 35.92
74 8.998E-06 5.138E-07 -103.465895 -8.452E-08 35.92
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.7047 5.1263 5.1441 -5.991E-03 -1.792E-02 -1.020E-02
2 C 5.7476 7.5215 6.0568 -9.154E-03 5.381E-03 5.514E-02
3 C 7.4316 7.7676 8.0552 -2.183E-02 2.115E-02 -4.331E-02
4 C 10.1487 7.8595 7.9750 3.081E-02 -8.087E-03 5.333E-03
5 C 11.5448 7.7473 10.2629 -1.498E-02 3.219E-03 -1.482E-02
6 C 14.1616 7.7005 10.2700 1.042E-02 -8.068E-04 -8.614E-03
7 C 15.4831 7.8078 7.9648 -5.880E-03 1.947E-03 3.273E-03
8 C 14.1505 7.9286 5.6654 6.012E-03 -1.189E-03 6.592E-03
9 C 11.5387 7.9739 5.6771 -1.009E-02 -3.635E-04 1.413E-02
10 O 18.0664 7.7687 7.8208 1.247E-03 4.584E-04 2.192E-04
11 O 4.8010 3.0426 6.1781 3.367E-03 1.134E-02 -9.383E-03
12 O 3.6638 5.3921 2.7546 8.129E-03 1.612E-03 7.551E-03
13 H 6.2353 8.6662 4.3817 1.107E-02 -7.000E-03 -5.292E-03
14 H 6.8011 6.8883 9.8433 9.528E-04 -7.868E-03 -6.149E-04
15 H 10.5185 7.6696 12.0510 -9.916E-04 3.146E-04 1.612E-03
16 H 15.1962 7.5713 12.0544 6.798E-04 -9.308E-04 1.486E-03
17 H 15.2147 7.9570 3.8996 6.573E-04 -1.030E-03 -1.649E-03
18 H 10.5199 8.0249 3.8862 -9.672E-04 2.765E-06 -1.704E-03
19 H 3.1538 3.6562 2.2865 1.158E-03 -5.918E-04 7.638E-04
20 H 18.7720 7.6422 9.5360 -2.590E-03 3.314E-05 -1.070E-03
****************************************************************
*** TOTAL STEP NR. 515 GEOMETRY STEP NR. 3 ***
*** GNMAX= 2.059664E-01 [1.20E-01] ETOT= -103.465895 ***
*** GNORM= 4.566583E-02 DETOT= -2.883E-03 ***
*** CNSTR= 2.271183E-01 TCPU= 2625.10 ***
****************************************************************
1 2.222E-02 3.347E-03 -102.541024 9.249E-01 34.41
2 1.573E-02 1.091E-03 -103.319320 -7.783E-01 34.63
3 5.286E-03 6.676E-04 -103.425922 -1.066E-01 34.91
4 4.424E-03 3.592E-04 -103.455208 -2.929E-02 35.16
5 3.918E-03 1.649E-04 -103.464983 -9.775E-03 35.18
6 2.389E-03 4.824E-05 -103.467994 -3.011E-03 35.18
7 1.478E-03 2.891E-05 -103.468376 -3.814E-04 35.19
8 5.852E-04 2.170E-05 -103.468496 -1.206E-04 35.18
9 4.138E-04 1.636E-05 -103.468603 -1.066E-04 35.19
10 4.116E-04 1.321E-05 -103.468663 -6.060E-05 35.18
11 2.919E-04 1.114E-05 -103.468705 -4.180E-05 35.18
12 2.349E-04 8.796E-06 -103.468752 -4.635E-05 35.18
13 2.425E-04 7.659E-06 -103.468774 -2.271E-05 35.18
14 2.002E-04 6.691E-06 -103.468793 -1.916E-05 35.18
15 1.932E-04 6.007E-06 -103.468807 -1.401E-05 35.19
16 1.433E-04 5.463E-06 -103.468820 -1.220E-05 35.18
17 1.009E-04 5.067E-06 -103.468828 -8.194E-06 35.19
18 1.055E-04 4.643E-06 -103.468838 -1.004E-05 35.19
19 1.207E-04 4.347E-06 -103.468845 -6.949E-06 35.19
20 1.154E-04 4.075E-06 -103.468851 -6.595E-06 35.19
21 9.997E-05 3.782E-06 -103.468858 -7.035E-06 35.19
22 6.822E-05 3.621E-06 -103.468862 -3.430E-06 35.18
23 7.654E-05 3.363E-06 -103.468868 -6.170E-06 35.19
24 8.829E-05 3.236E-06 -103.468871 -2.886E-06 35.18
25 7.414E-05 3.091E-06 -103.468874 -3.511E-06 35.19
26 6.681E-05 2.911E-06 -103.468879 -4.200E-06 35.19
27 4.936E-05 2.823E-06 -103.468881 -1.918E-06 35.18
28 6.557E-05 2.657E-06 -103.468884 -3.800E-06 35.18
29 7.263E-05 2.561E-06 -103.468887 -2.232E-06 35.18
30 6.256E-05 2.465E-06 -103.468889 -2.211E-06 35.20
31 5.313E-05 2.349E-06 -103.468891 -2.440E-06 35.18
32 4.040E-05 2.284E-06 -103.468892 -1.281E-06 35.19
33 5.147E-05 2.182E-06 -103.468895 -2.094E-06 35.18
34 5.219E-05 2.117E-06 -103.468896 -1.435E-06 35.18
35 4.928E-05 2.046E-06 -103.468898 -1.541E-06 35.18
36 4.371E-05 1.972E-06 -103.468899 -1.504E-06 35.19
37 3.319E-05 1.909E-06 -103.468900 -1.269E-06 35.19
38 4.457E-05 1.841E-06 -103.468902 -1.262E-06 35.20
39 4.234E-05 1.787E-06 -103.468903 -1.097E-06 35.18
40 4.234E-05 1.733E-06 -103.468904 -1.063E-06 35.18
41 3.438E-05 1.688E-06 -103.468905 -8.250E-07 35.18
42 2.783E-05 1.633E-06 -103.468906 -1.039E-06 35.19
43 3.433E-05 1.587E-06 -103.468906 -8.120E-07 35.93
44 3.318E-05 1.542E-06 -103.468907 -8.891E-07 35.92
45 3.930E-05 1.493E-06 -103.468908 -9.264E-07 35.92
46 3.140E-05 1.463E-06 -103.468909 -5.173E-07 35.92
47 2.602E-05 1.411E-06 -103.468910 -9.225E-07 35.92
48 2.805E-05 1.381E-06 -103.468910 -4.715E-07 35.91
49 2.476E-05 1.344E-06 -103.468911 -6.229E-07 35.92
50 3.173E-05 1.304E-06 -103.468911 -7.241E-07 35.94
51 2.557E-05 1.283E-06 -103.468912 -3.542E-07 35.92
52 2.240E-05 1.239E-06 -103.468913 -7.751E-07 35.92
53 2.396E-05 1.213E-06 -103.468913 -4.060E-07 35.94
54 2.232E-05 1.181E-06 -103.468914 -5.205E-07 35.92
55 2.923E-05 1.147E-06 -103.468914 -5.605E-07 35.93
56 2.216E-05 1.132E-06 -103.468914 -2.387E-07 35.91
57 1.788E-05 1.097E-06 -103.468915 -5.394E-07 35.92
58 2.048E-05 1.076E-06 -103.468915 -3.080E-07 35.92
59 1.761E-05 1.051E-06 -103.468916 -3.915E-07 35.94
60 2.448E-05 1.024E-06 -103.468916 -4.414E-07 35.92
61 2.130E-05 1.007E-06 -103.468916 -2.733E-07 35.92
62 1.710E-05 9.799E-07 -103.468917 -4.078E-07 35.93
63 1.983E-05 9.612E-07 -103.468917 -2.551E-07 35.91
64 1.503E-05 9.409E-07 -103.468917 -2.929E-07 35.92
65 1.994E-05 9.207E-07 -103.468918 -2.884E-07 35.92
66 1.704E-05 9.059E-07 -103.468918 -2.276E-07 35.92
67 1.469E-05 8.855E-07 -103.468918 -2.960E-07 35.92
68 1.782E-05 8.685E-07 -103.468918 -2.444E-07 35.93
69 1.686E-05 8.497E-07 -103.468919 -2.698E-07 35.92
70 1.945E-05 8.329E-07 -103.468919 -2.306E-07 35.92
71 1.659E-05 8.178E-07 -103.468919 -2.140E-07 35.91
72 1.370E-05 8.026E-07 -103.468919 -1.960E-07 35.92
73 1.478E-05 7.883E-07 -103.468919 -1.844E-07 35.92
74 1.493E-05 7.731E-07 -103.468920 -2.005E-07 35.92
75 1.552E-05 7.601E-07 -103.468920 -1.740E-07 35.92
76 1.529E-05 7.444E-07 -103.468920 -2.248E-07 35.92
77 1.414E-05 7.316E-07 -103.468920 -1.679E-07 35.92
78 1.498E-05 7.179E-07 -103.468920 -1.765E-07 35.92
79 1.642E-05 7.034E-07 -103.468921 -1.788E-07 35.92
80 1.404E-05 6.941E-07 -103.468921 -1.055E-07 35.93
81 1.254E-05 6.802E-07 -103.468921 -1.756E-07 35.94
82 1.157E-05 6.703E-07 -103.468921 -1.194E-07 35.94
83 1.203E-05 6.583E-07 -103.468921 -1.491E-07 35.93
84 1.574E-05 6.446E-07 -103.468921 -1.700E-07 35.91
85 1.395E-05 6.357E-07 -103.468921 -1.058E-07 35.92
86 1.354E-05 6.219E-07 -103.468922 -1.703E-07 35.93
87 1.186E-05 6.136E-07 -103.468922 -8.987E-08 35.92
88 1.077E-05 6.036E-07 -103.468922 -1.092E-07 35.91
89 1.341E-05 5.923E-07 -103.468922 -1.261E-07 35.91
90 1.080E-05 5.851E-07 -103.468922 -7.937E-08 35.94
91 1.164E-05 5.730E-07 -103.468922 -1.437E-07 35.93
92 1.143E-05 5.645E-07 -103.468922 -9.572E-08 35.92
93 1.097E-05 5.551E-07 -103.468922 -1.034E-07 35.92
94 1.426E-05 5.441E-07 -103.468922 -1.173E-07 35.93
95 1.037E-05 5.382E-07 -103.468922 -5.734E-08 35.92
96 1.024E-05 5.281E-07 -103.468923 -1.073E-07 35.92
97 9.270E-06 5.208E-07 -103.468923 -7.242E-08 35.92
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.7690 5.1322 5.1349 -1.717E-03 -1.369E-02 -8.664E-03
2 C 5.7509 7.5541 6.0202 -1.196E-02 5.537E-03 4.574E-02
3 C 7.4228 7.8035 8.0576 -1.656E-02 1.983E-02 -3.420E-02
4 C 10.1303 7.8752 7.9771 2.340E-02 -8.906E-03 5.063E-03
5 C 11.5395 7.7406 10.2676 -1.152E-02 3.174E-03 -1.181E-02
6 C 14.1525 7.6790 10.2744 8.122E-03 -8.889E-04 -5.519E-03
7 C 15.4754 7.7925 7.9644 -4.401E-03 1.972E-03 2.383E-03
8 C 14.1394 7.9362 5.6639 4.644E-03 -9.669E-04 4.578E-03
9 C 11.5294 7.9947 5.6736 -8.029E-03 -2.574E-04 1.046E-02
10 O 18.0591 7.7364 7.8154 1.008E-03 7.326E-04 2.646E-04
11 O 4.9466 3.0576 6.1911 2.640E-03 7.683E-03 -6.607E-03
12 O 3.6388 5.3392 2.7674 4.555E-03 2.787E-03 4.159E-03
13 H 6.1709 8.7437 4.3621 9.633E-03 -6.041E-03 -5.468E-03
14 H 6.7827 6.9337 9.8436 1.843E-03 -7.150E-03 -2.211E-04
15 H 10.5168 7.6583 12.0555 -5.267E-04 3.234E-04 1.082E-03
16 H 15.1893 7.5336 12.0546 5.656E-04 -9.075E-04 1.051E-03
17 H 15.2058 7.9710 3.9008 5.431E-04 -9.976E-04 -1.240E-03
18 H 10.5142 8.0624 3.8832 -5.089E-04 -6.649E-05 -1.244E-03
19 H 3.1828 3.5790 2.3269 8.806E-04 -1.393E-03 2.246E-04
20 H 18.7788 7.5998 9.5252 -1.670E-03 1.648E-05 -6.890E-04
****************************************************************
*** TOTAL STEP NR. 612 GEOMETRY STEP NR. 4 ***
*** GNMAX= 1.509530E-01 [1.46E-01] ETOT= -103.468923 ***
*** GNORM= 3.334478E-02 DETOT= -3.028E-03 ***
*** CNSTR= 1.707817E-01 TCPU= 3452.01 ***
****************************************************************
1 2.069E-02 3.555E-03 -102.408747 1.060E+00 34.39
2 1.771E-02 1.137E-03 -103.318920 -9.102E-01 34.64
3 4.959E-03 6.852E-04 -103.429126 -1.102E-01 34.91
4 4.225E-03 3.397E-04 -103.459267 -3.014E-02 35.16
5 3.562E-03 1.386E-04 -103.467990 -8.722E-03 35.17
6 1.950E-03 4.718E-05 -103.470061 -2.071E-03 35.18
7 1.189E-03 2.704E-05 -103.470436 -3.755E-04 35.18
8 4.607E-04 2.024E-05 -103.470546 -1.095E-04 35.18
9 3.150E-04 1.509E-05 -103.470640 -9.455E-05 35.18
10 3.256E-04 1.188E-05 -103.470691 -5.084E-05 35.20
11 2.351E-04 9.811E-06 -103.470723 -3.217E-05 35.19
12 2.128E-04 7.481E-06 -103.470758 -3.495E-05 35.19
13 2.257E-04 6.518E-06 -103.470773 -1.461E-05 35.19
14 1.488E-04 5.615E-06 -103.470786 -1.320E-05 35.19
15 1.645E-04 4.989E-06 -103.470796 -9.743E-06 35.17
16 1.055E-04 4.567E-06 -103.470803 -7.365E-06 35.19
17 8.562E-05 4.193E-06 -103.470809 -6.109E-06 35.19
18 1.056E-04 3.836E-06 -103.470816 -6.871E-06 35.17
19 1.036E-04 3.583E-06 -103.470821 -4.836E-06 35.18
20 1.115E-04 3.335E-06 -103.470826 -4.847E-06 35.18
21 1.030E-04 3.092E-06 -103.470830 -4.774E-06 35.18
22 6.433E-05 2.957E-06 -103.470833 -2.125E-06 35.18
23 6.871E-05 2.743E-06 -103.470837 -3.995E-06 35.19
24 7.855E-05 2.636E-06 -103.470838 -1.786E-06 35.18
25 6.625E-05 2.514E-06 -103.470841 -2.212E-06 35.18
26 7.375E-05 2.363E-06 -103.470843 -2.817E-06 35.19
27 4.601E-05 2.287E-06 -103.470845 -1.282E-06 35.18
28 5.812E-05 2.137E-06 -103.470847 -2.604E-06 35.19
29 6.974E-05 2.050E-06 -103.470849 -1.462E-06 35.18
30 5.242E-05 1.971E-06 -103.470850 -1.266E-06 35.19
31 6.051E-05 1.867E-06 -103.470852 -1.586E-06 35.18
32 4.059E-05 1.820E-06 -103.470852 -6.769E-07 35.18
33 4.285E-05 1.732E-06 -103.470853 -1.276E-06 35.18
34 4.668E-05 1.669E-06 -103.470854 -9.821E-07 35.18
35 3.866E-05 1.614E-06 -103.470855 -8.712E-07 35.20
36 4.924E-05 1.542E-06 -103.470856 -1.052E-06 35.18
37 4.216E-05 1.491E-06 -103.470857 -7.727E-07 35.19
38 4.102E-05 1.435E-06 -103.470858 -7.048E-07 35.19
39 3.762E-05 1.385E-06 -103.470859 -6.788E-07 35.19
40 3.151E-05 1.345E-06 -103.470859 -5.278E-07 35.18
41 3.340E-05 1.305E-06 -103.470860 -5.142E-07 35.19
42 3.327E-05 1.260E-06 -103.470860 -6.302E-07 35.18
43 3.206E-05 1.226E-06 -103.470861 -4.570E-07 35.18
44 3.165E-05 1.182E-06 -103.470861 -5.991E-07 35.18
45 3.164E-05 1.143E-06 -103.470862 -5.206E-07 35.18
46 3.097E-05 1.118E-06 -103.470862 -2.739E-07 35.18
47 3.057E-05 1.077E-06 -103.470863 -5.313E-07 35.19
48 2.453E-05 1.056E-06 -103.470863 -2.258E-07 35.18
49 2.186E-05 1.024E-06 -103.470863 -3.725E-07 35.92
50 2.372E-05 9.905E-07 -103.470864 -4.270E-07 35.92
51 2.478E-05 9.731E-07 -103.470864 -2.047E-07 35.94
52 2.840E-05 9.354E-07 -103.470864 -4.808E-07 35.91
53 2.605E-05 9.161E-07 -103.470865 -2.189E-07 35.92
54 2.098E-05 8.923E-07 -103.470865 -2.636E-07 35.92
55 2.041E-05 8.629E-07 -103.470865 -3.274E-07 35.92
56 1.925E-05 8.522E-07 -103.470865 -9.808E-08 35.91
57 2.029E-05 8.249E-07 -103.470866 -3.115E-07 35.92
58 2.239E-05 8.077E-07 -103.470866 -1.991E-07 35.91
59 1.699E-05 7.894E-07 -103.470866 -2.154E-07 35.93
60 1.942E-05 7.628E-07 -103.470866 -2.954E-07 35.92
61 1.943E-05 7.527E-07 -103.470866 -1.042E-07 35.92
62 1.931E-05 7.307E-07 -103.470867 -2.246E-07 35.92
63 2.011E-05 7.161E-07 -103.470867 -1.504E-07 35.92
64 1.290E-05 7.035E-07 -103.470867 -1.252E-07 35.92
65 1.424E-05 6.843E-07 -103.470867 -1.931E-07 35.93
66 1.468E-05 6.731E-07 -103.470867 -1.217E-07 35.92
67 1.608E-05 6.570E-07 -103.470867 -1.645E-07 35.91
68 1.961E-05 6.423E-07 -103.470867 -1.568E-07 35.92
69 1.259E-05 6.317E-07 -103.470868 -1.068E-07 35.93
70 1.353E-05 6.165E-07 -103.470868 -1.376E-07 35.93
71 1.264E-05 6.056E-07 -103.470868 -1.080E-07 35.91
72 1.330E-05 5.948E-07 -103.470868 -9.620E-08 35.93
73 1.562E-05 5.825E-07 -103.470868 -1.222E-07 35.92
74 1.168E-05 5.726E-07 -103.470868 -1.006E-07 35.93
75 1.247E-05 5.607E-07 -103.470868 -1.060E-07 35.92
76 1.161E-05 5.485E-07 -103.470868 -1.207E-07 35.93
77 1.371E-05 5.402E-07 -103.470868 -6.940E-08 35.92
78 1.490E-05 5.291E-07 -103.470869 -1.015E-07 35.92
79 1.130E-05 5.202E-07 -103.470869 -8.147E-08 35.93
80 1.024E-05 5.117E-07 -103.470869 -6.589E-08 35.92
81 8.887E-06 5.004E-07 -103.470869 -1.037E-07 35.93
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.8399 5.1419 5.1375 9.235E-04 -1.008E-02 -7.432E-03
2 C 5.7625 7.5916 5.9900 -1.338E-02 6.187E-03 3.783E-02
3 C 7.4018 7.8541 8.0726 -1.250E-02 1.834E-02 -2.828E-02
4 C 10.1004 7.9081 7.9918 1.807E-02 -9.138E-03 4.456E-03
5 C 11.5269 7.7373 10.2764 -9.059E-03 3.082E-03 -1.022E-02
6 C 14.1369 7.6465 10.2711 6.462E-03 -1.077E-03 -3.379E-03
7 C 15.4499 7.7687 7.9515 -3.376E-03 2.018E-03 2.070E-03
8 C 14.1021 7.9516 5.6574 3.644E-03 -8.351E-04 3.187E-03
9 C 11.4947 8.0358 5.6791 -6.735E-03 -2.704E-04 8.534E-03
10 O 18.0322 7.6820 7.7830 7.302E-04 6.188E-05 9.027E-05
11 O 5.0647 3.0841 6.2311 2.301E-03 4.045E-03 -3.941E-03
12 O 3.6871 5.2819 2.7685 2.902E-03 3.028E-03 2.695E-03
13 H 6.1460 8.8107 4.3481 8.972E-03 -4.983E-03 -5.128E-03
14 H 6.7376 6.9981 9.8558 1.862E-03 -6.769E-03 5.371E-04
15 H 10.5135 7.6487 12.0683 -2.852E-04 3.514E-04 8.364E-04
16 H 15.1829 7.4724 12.0429 5.913E-04 -8.970E-04 9.189E-04
17 H 15.1608 7.9953 3.8907 3.909E-04 -9.563E-04 -1.064E-03
18 H 10.4711 8.1318 3.8952 -5.996E-04 -9.123E-05 -1.180E-03
19 H 3.2724 3.5021 2.3585 6.296E-04 -2.175E-03 -1.088E-04
20 H 18.7692 7.5247 9.4846 -1.143E-03 9.307E-06 -3.880E-04
****************************************************************
*** TOTAL STEP NR. 693 GEOMETRY STEP NR. 5 ***
*** GNMAX= 1.136970E-01 [1.18E-01] ETOT= -103.470869 ***
*** GNORM= 2.523760E-02 DETOT= -1.946E-03 ***
*** CNSTR= 1.320345E-01 TCPU= 2872.70 ***
****************************************************************
1 1.534E-02 2.606E-03 -102.910110 5.608E-01 34.39
2 1.292E-02 8.142E-04 -103.400808 -4.907E-01 34.64
3 3.595E-03 4.840E-04 -103.453011 -5.220E-02 34.90
4 3.339E-03 2.216E-04 -103.467403 -1.439E-02 35.17
5 2.170E-03 8.449E-05 -103.471055 -3.653E-03 35.16
6 1.139E-03 3.236E-05 -103.471800 -7.444E-04 35.18
7 6.942E-04 1.806E-05 -103.471972 -1.726E-04 35.18
8 2.923E-04 1.375E-05 -103.472022 -4.990E-05 35.18
9 2.233E-04 1.027E-05 -103.472068 -4.609E-05 35.18
10 2.392E-04 8.150E-06 -103.472093 -2.459E-05 35.18
11 1.753E-04 6.787E-06 -103.472108 -1.548E-05 35.18
12 1.278E-04 5.241E-06 -103.472126 -1.755E-05 35.18
13 1.484E-04 4.569E-06 -103.472134 -8.014E-06 35.18
14 1.175E-04 4.017E-06 -103.472141 -6.692E-06 35.18
15 1.181E-04 3.604E-06 -103.472146 -5.469E-06 35.18
16 7.382E-05 3.335E-06 -103.472150 -4.038E-06 35.17
17 6.558E-05 3.096E-06 -103.472153 -3.300E-06 35.17
18 6.864E-05 2.864E-06 -103.472157 -3.870E-06 35.20
19 7.731E-05 2.701E-06 -103.472160 -2.713E-06 35.18
20 8.887E-05 2.544E-06 -103.472163 -2.677E-06 35.18
21 6.856E-05 2.379E-06 -103.472166 -2.878E-06 35.18
22 5.191E-05 2.282E-06 -103.472167 -1.283E-06 35.19
23 4.532E-05 2.132E-06 -103.472169 -2.458E-06 35.18
24 6.054E-05 2.054E-06 -103.472170 -1.174E-06 35.19
25 5.853E-05 1.972E-06 -103.472172 -1.280E-06 35.18
26 5.228E-05 1.863E-06 -103.472174 -1.816E-06 35.18
27 3.498E-05 1.811E-06 -103.472174 -7.140E-07 35.17
28 4.216E-05 1.705E-06 -103.472176 -1.638E-06 35.18
29 5.193E-05 1.642E-06 -103.472177 -1.004E-06 35.18
30 4.891E-05 1.590E-06 -103.472178 -7.611E-07 35.18
31 4.425E-05 1.511E-06 -103.472179 -1.136E-06 35.20
32 2.575E-05 1.475E-06 -103.472179 -4.467E-07 35.18
33 3.293E-05 1.412E-06 -103.472180 -8.469E-07 35.92
34 3.609E-05 1.365E-06 -103.472181 -6.821E-07 35.93
35 3.400E-05 1.328E-06 -103.472181 -5.393E-07 35.91
36 3.658E-05 1.276E-06 -103.472182 -7.239E-07 35.92
37 2.430E-05 1.240E-06 -103.472183 -5.184E-07 35.91
38 3.089E-05 1.198E-06 -103.472183 -4.994E-07 35.91
39 2.960E-05 1.161E-06 -103.472184 -4.974E-07 35.93
40 2.662E-05 1.132E-06 -103.472184 -3.799E-07 35.91
41 2.745E-05 1.101E-06 -103.472184 -3.728E-07 35.94
42 1.957E-05 1.069E-06 -103.472185 -4.409E-07 35.91
43 2.466E-05 1.042E-06 -103.472185 -3.312E-07 35.92
44 2.419E-05 1.011E-06 -103.472186 -4.044E-07 35.92
45 2.457E-05 9.830E-07 -103.472186 -3.872E-07 35.92
46 2.589E-05 9.637E-07 -103.472186 -2.205E-07 35.91
47 1.804E-05 9.332E-07 -103.472187 -3.903E-07 35.92
48 2.040E-05 9.135E-07 -103.472187 -2.054E-07 35.92
49 1.817E-05 8.914E-07 -103.472187 -2.593E-07 35.91
50 1.954E-05 8.659E-07 -103.472187 -3.306E-07 35.92
51 2.109E-05 8.535E-07 -103.472187 -1.402E-07 35.92
52 1.671E-05 8.260E-07 -103.472188 -3.482E-07 35.92
53 1.874E-05 8.079E-07 -103.472188 -2.036E-07 35.92
54 1.704E-05 7.909E-07 -103.472188 -1.876E-07 35.91
55 1.765E-05 7.669E-07 -103.472188 -2.904E-07 35.91
56 1.823E-05 7.590E-07 -103.472189 -7.636E-08 35.92
57 1.387E-05 7.375E-07 -103.472189 -2.481E-07 35.92
58 1.424E-05 7.218E-07 -103.472189 -1.719E-07 35.92
59 1.325E-05 7.092E-07 -103.472189 -1.361E-07 35.94
60 1.562E-05 6.879E-07 -103.472189 -2.472E-07 35.94
61 1.711E-05 6.799E-07 -103.472189 -9.104E-08 35.93
62 1.397E-05 6.627E-07 -103.472190 -1.859E-07 35.92
63 1.321E-05 6.479E-07 -103.472190 -1.562E-07 35.93
64 1.169E-05 6.385E-07 -103.472190 -8.979E-08 35.92
65 1.277E-05 6.223E-07 -103.472190 -1.692E-07 35.93
66 1.365E-05 6.139E-07 -103.472190 -9.264E-08 35.91
67 1.207E-05 6.019E-07 -103.472190 -1.228E-07 35.92
68 1.171E-05 5.882E-07 -103.472190 -1.433E-07 35.91
69 1.055E-05 5.795E-07 -103.472191 -8.730E-08 35.92
70 1.252E-05 5.664E-07 -103.472191 -1.294E-07 35.91
71 1.284E-05 5.574E-07 -103.472191 -9.704E-08 35.93
72 1.151E-05 5.487E-07 -103.472191 -7.834E-08 35.93
73 9.939E-06 5.373E-07 -103.472191 -1.103E-07 35.92
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.8952 5.1433 5.1403 3.006E-03 -7.690E-03 -6.137E-03
2 C 5.7750 7.6097 5.9667 -1.454E-02 6.219E-03 3.027E-02
3 C 7.3888 7.8833 8.0869 -9.066E-03 1.691E-02 -2.246E-02
4 C 10.0800 7.9202 8.0058 1.352E-02 -9.376E-03 4.192E-03
5 C 11.5199 7.7360 10.2862 -7.024E-03 2.981E-03 -9.044E-03
6 C 14.1274 7.6267 10.2720 5.027E-03 -1.159E-03 -1.657E-03
7 C 15.4341 7.7432 7.9452 -2.539E-03 1.923E-03 1.640E-03
8 C 14.0780 7.9397 5.6559 2.862E-03 -6.983E-04 2.254E-03
9 C 11.4731 8.0410 5.6856 -5.461E-03 -2.541E-04 6.696E-03
10 O 18.0154 7.6399 7.7616 3.340E-04 -8.489E-04 -1.844E-05
11 O 5.1558 3.0975 6.2559 2.591E-03 2.260E-03 -2.377E-03
12 O 3.7197 5.2396 2.7755 1.022E-03 1.723E-03 1.979E-03
13 H 6.1144 8.8569 4.3399 8.028E-03 -4.241E-03 -4.842E-03
14 H 6.7018 7.0484 9.8698 1.864E-03 -6.299E-03 9.399E-04
15 H 10.5132 7.6515 12.0814 -1.476E-04 3.583E-04 5.797E-04
16 H 15.1795 7.4434 12.0380 4.734E-04 -8.592E-04 5.766E-04
17 H 15.1315 7.9803 3.8870 2.688E-04 -9.448E-04 -7.772E-04
18 H 10.4448 8.1469 3.9064 -4.418E-04 -1.478E-04 -8.364E-04
19 H 3.3280 3.4503 2.3867 5.519E-04 -2.028E-03 -1.500E-04
20 H 18.7657 7.4760 9.4571 -8.236E-04 -6.094E-06 -3.155E-04
****************************************************************
*** TOTAL STEP NR. 766 GEOMETRY STEP NR. 6 ***
*** GNMAX= 8.475841E-02 [9.10E-02] ETOT= -103.472191 ***
*** GNORM= 1.891872E-02 DETOT= -1.322E-03 ***
*** CNSTR= 1.016641E-01 TCPU= 2596.99 ***
****************************************************************
1 1.221E-02 1.556E-03 -103.265038 2.072E-01 34.40
2 8.705E-03 4.771E-04 -103.449360 -1.843E-01 34.65
3 2.137E-03 2.740E-04 -103.467461 -1.810E-02 34.91
4 2.234E-03 1.131E-04 -103.471952 -4.491E-03 35.18
5 1.018E-03 4.144E-05 -103.472957 -1.005E-03 35.18
6 5.540E-04 2.038E-05 -103.473135 -1.779E-04 35.18
7 3.143E-04 1.181E-05 -103.473205 -7.017E-05 35.18
8 1.826E-04 9.488E-06 -103.473228 -2.304E-05 35.19
9 1.430E-04 7.136E-06 -103.473255 -2.641E-05 35.18
10 1.335E-04 5.809E-06 -103.473267 -1.260E-05 35.19
11 1.135E-04 4.670E-06 -103.473279 -1.124E-05 35.18
12 8.797E-05 3.797E-06 -103.473288 -9.198E-06 35.18
13 1.029E-04 3.318E-06 -103.473293 -5.716E-06 35.17
14 8.585E-05 3.028E-06 -103.473297 -3.883E-06 35.18
15 8.855E-05 2.779E-06 -103.473301 -3.795E-06 35.18
16 5.824E-05 2.597E-06 -103.473304 -2.899E-06 35.18
17 5.974E-05 2.454E-06 -103.473306 -2.151E-06 35.19
18 5.505E-05 2.296E-06 -103.473309 -2.867E-06 35.18
19 6.280E-05 2.200E-06 -103.473311 -1.615E-06 35.17
20 6.839E-05 2.088E-06 -103.473313 -2.033E-06 35.18
21 5.771E-05 1.983E-06 -103.473315 -1.847E-06 35.17
22 5.024E-05 1.910E-06 -103.473316 -1.069E-06 35.19
23 3.784E-05 1.807E-06 -103.473317 -1.758E-06 35.17
24 4.827E-05 1.752E-06 -103.473318 -8.339E-07 35.18
25 4.764E-05 1.686E-06 -103.473319 -1.110E-06 35.18
26 4.809E-05 1.617E-06 -103.473321 -1.167E-06 35.18
27 3.734E-05 1.573E-06 -103.473321 -6.766E-07 35.18
28 3.112E-05 1.502E-06 -103.473322 -1.154E-06 35.18
29 3.938E-05 1.457E-06 -103.473323 -7.129E-07 35.18
30 4.069E-05 1.413E-06 -103.473324 -6.920E-07 35.18
31 4.234E-05 1.363E-06 -103.473325 -7.929E-07 35.18
32 3.221E-05 1.332E-06 -103.473325 -4.642E-07 35.18
33 2.413E-05 1.285E-06 -103.473326 -6.818E-07 35.18
34 2.860E-05 1.249E-06 -103.473326 -5.307E-07 35.92
35 3.379E-05 1.219E-06 -103.473327 -4.872E-07 35.93
36 3.493E-05 1.184E-06 -103.473327 -5.556E-07 35.92
37 3.360E-05 1.156E-06 -103.473328 -4.451E-07 35.91
38 2.116E-05 1.125E-06 -103.473328 -4.351E-07 35.92
39 2.376E-05 1.095E-06 -103.473329 -4.422E-07 35.91
40 2.916E-05 1.071E-06 -103.473329 -3.489E-07 35.91
41 2.780E-05 1.048E-06 -103.473329 -3.475E-07 35.92
42 3.014E-05 1.024E-06 -103.473330 -3.832E-07 35.93
43 1.789E-05 1.003E-06 -103.473330 -2.992E-07 35.92
44 1.939E-05 9.781E-07 -103.473330 -3.703E-07 35.92
45 2.646E-05 9.571E-07 -103.473331 -3.245E-07 35.91
46 2.425E-05 9.408E-07 -103.473331 -2.294E-07 35.92
47 2.863E-05 9.178E-07 -103.473331 -3.606E-07 35.93
48 1.964E-05 9.041E-07 -103.473331 -1.940E-07 35.92
49 1.624E-05 8.837E-07 -103.473332 -2.982E-07 35.92
50 2.239E-05 8.650E-07 -103.473332 -2.815E-07 35.91
51 2.110E-05 8.527E-07 -103.473332 -1.746E-07 35.92
52 2.656E-05 8.331E-07 -103.473333 -3.122E-07 35.91
53 2.167E-05 8.220E-07 -103.473333 -1.638E-07 35.93
54 1.507E-05 8.059E-07 -103.473333 -2.295E-07 35.92
55 1.887E-05 7.894E-07 -103.473333 -2.354E-07 35.92
56 1.725E-05 7.800E-07 -103.473333 -1.304E-07 35.92
57 2.308E-05 7.637E-07 -103.473334 -2.571E-07 35.91
58 2.185E-05 7.538E-07 -103.473334 -1.553E-07 35.93
59 1.405E-05 7.408E-07 -103.473334 -1.936E-07 35.92
60 1.740E-05 7.260E-07 -103.473334 -2.134E-07 35.91
61 1.598E-05 7.180E-07 -103.473334 -1.076E-07 35.92
62 2.053E-05 7.048E-07 -103.473334 -1.995E-07 35.92
63 2.019E-05 6.961E-07 -103.473335 -1.333E-07 35.93
64 1.315E-05 6.867E-07 -103.473335 -1.361E-07 35.94
65 1.406E-05 6.741E-07 -103.473335 -1.823E-07 35.92
66 1.410E-05 6.663E-07 -103.473335 -1.190E-07 35.91
67 1.945E-05 6.553E-07 -103.473335 -1.711E-07 35.92
68 2.096E-05 6.465E-07 -103.473335 -1.384E-07 35.93
69 1.236E-05 6.386E-07 -103.473335 -1.153E-07 35.92
70 1.237E-05 6.282E-07 -103.473336 -1.342E-07 35.91
71 1.204E-05 6.211E-07 -103.473336 -9.720E-08 35.93
72 1.503E-05 6.127E-07 -103.473336 -1.200E-07 35.91
73 1.728E-05 6.051E-07 -103.473336 -1.225E-07 35.93
ODIIS| Insufficient progress; reset!
74 1.183E-05 5.981E-07 -103.473336 -1.168E-07 35.12
75 2.307E-05 5.955E-07 -103.473336 -1.133E-07 35.38
76 1.143E-05 5.845E-07 -103.473336 -4.732E-08 35.64
77 1.973E-05 6.626E-07 -103.473337 -7.357E-07 35.92
78 3.224E-05 1.824E-06 -103.473340 -3.083E-06 35.92
ODIIS| Insufficient progress; reset!
79 2.836E-05 4.211E-07 -103.473339 1.389E-06 35.12
80 5.546E-05 4.315E-07 -103.473339 -5.172E-08 35.39
81 7.653E-06 4.127E-07 -103.473339 -2.648E-08 35.65
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.9331 5.1440 5.1272 4.518E-03 -6.711E-03 -5.326E-03
2 C 5.7882 7.6057 5.9579 -1.611E-02 4.128E-03 2.298E-02
3 C 7.3811 7.8843 8.1132 -5.113E-03 1.640E-02 -1.645E-02
4 C 10.0644 7.9065 8.0249 8.834E-03 -9.751E-03 3.922E-03
5 C 11.5218 7.7355 10.2998 -4.853E-03 2.952E-03 -8.170E-03
6 C 14.1269 7.6299 10.2748 3.376E-03 -1.059E-03 2.026E-04
7 C 15.4245 7.7331 7.9387 -1.676E-03 1.681E-03 1.016E-03
8 C 14.0564 7.9123 5.6547 2.051E-03 -4.906E-04 1.495E-03
9 C 11.4537 8.0110 5.6947 -3.820E-03 -2.323E-04 4.798E-03
10 O 18.0054 7.6404 7.7384 2.026E-04 -6.510E-04 -1.918E-05
11 O 5.1899 3.0971 6.2406 1.709E-03 2.941E-03 -2.843E-03
12 O 3.7663 5.2422 2.7604 1.391E-03 1.596E-03 2.935E-03
13 H 6.0830 8.8930 4.3568 7.012E-03 -3.655E-03 -4.609E-03
14 H 6.6721 7.0736 9.8974 1.647E-03 -5.948E-03 1.262E-03
15 H 10.5241 7.6604 12.0999 -6.580E-05 3.158E-04 3.395E-04
16 H 15.1874 7.4604 12.0352 2.225E-04 -8.146E-04 8.973E-05
17 H 15.1021 7.9429 3.8819 1.625E-04 -9.543E-04 -4.931E-04
18 H 10.4182 8.1051 3.9208 -1.999E-04 -2.158E-04 -3.716E-04
19 H 3.3728 3.4580 2.3673 7.862E-04 -5.434E-04 1.802E-04
20 H 18.7709 7.4853 9.4280 -6.072E-04 -4.676E-05 -3.057E-04
****************************************************************
*** TOTAL STEP NR. 847 GEOMETRY STEP NR. 7 ***
*** GNMAX= 5.842034E-02 [4.66E-02] ETOT= -103.473339 ***
*** GNORM= 1.323208E-02 DETOT= -1.148E-03 ***
*** CNSTR= 7.481553E-02 TCPU= 2880.43 ***
****************************************************************
1 7.006E-03 1.310E-03 -103.333541 1.398E-01 34.39
2 6.374E-03 3.941E-04 -103.459559 -1.260E-01 34.65
3 1.948E-03 2.246E-04 -103.470397 -1.084E-02 34.91
4 1.816E-03 9.046E-05 -103.473475 -3.077E-03 35.17
5 1.006E-03 3.263E-05 -103.474117 -6.427E-04 35.18
6 5.272E-04 1.521E-05 -103.474236 -1.184E-04 35.18
7 3.130E-04 9.270E-06 -103.474278 -4.220E-05 35.18
8 1.567E-04 7.445E-06 -103.474294 -1.568E-05 35.19
9 1.433E-04 5.859E-06 -103.474311 -1.746E-05 35.18
10 1.471E-04 4.897E-06 -103.474321 -9.902E-06 35.18
11 1.189E-04 4.190E-06 -103.474329 -7.913E-06 35.19
12 8.187E-05 3.517E-06 -103.474338 -8.682E-06 35.18
13 1.093E-04 3.167E-06 -103.474343 -5.177E-06 35.17
14 1.071E-04 2.917E-06 -103.474347 -4.264E-06 35.18
15 9.613E-05 2.715E-06 -103.474351 -3.936E-06 35.18
16 7.333E-05 2.564E-06 -103.474354 -2.842E-06 35.18
17 5.937E-05 2.426E-06 -103.474356 -2.268E-06 35.18
18 6.192E-05 2.297E-06 -103.474359 -2.554E-06 35.17
19 7.663E-05 2.210E-06 -103.474360 -1.585E-06 35.18
20 6.210E-05 2.119E-06 -103.474362 -1.836E-06 35.18
21 4.732E-05 2.026E-06 -103.474364 -1.893E-06 35.18
22 4.641E-05 1.954E-06 -103.474365 -1.230E-06 35.19
23 4.420E-05 1.858E-06 -103.474367 -1.949E-06 35.18
24 6.719E-05 1.805E-06 -103.474368 -9.781E-07 35.18
25 5.173E-05 1.745E-06 -103.474369 -1.155E-06 35.18
26 3.726E-05 1.677E-06 -103.474371 -1.303E-06 35.18
27 3.391E-05 1.636E-06 -103.474371 -6.066E-07 35.17
28 3.519E-05 1.571E-06 -103.474372 -1.208E-06 35.19
29 5.141E-05 1.533E-06 -103.474373 -7.949E-07 35.17
30 4.345E-05 1.494E-06 -103.474374 -7.841E-07 35.19
31 3.530E-05 1.441E-06 -103.474375 -1.018E-06 35.18
32 2.834E-05 1.410E-06 -103.474376 -5.195E-07 35.18
33 3.409E-05 1.364E-06 -103.474376 -8.327E-07 35.92
34 4.203E-05 1.334E-06 -103.474377 -5.806E-07 35.91
35 3.548E-05 1.309E-06 -103.474377 -4.892E-07 35.94
36 2.816E-05 1.273E-06 -103.474378 -6.777E-07 35.91
37 2.096E-05 1.248E-06 -103.474379 -4.637E-07 35.91
38 2.922E-05 1.217E-06 -103.474379 -5.647E-07 35.91
39 3.524E-05 1.190E-06 -103.474380 -5.764E-07 35.93
40 3.473E-05 1.170E-06 -103.474380 -4.224E-07 35.92
41 2.629E-05 1.145E-06 -103.474381 -4.821E-07 35.92
42 1.883E-05 1.122E-06 -103.474381 -4.321E-07 35.93
43 2.481E-05 1.101E-06 -103.474381 -3.524E-07 35.92
44 2.653E-05 1.080E-06 -103.474382 -4.213E-07 35.91
45 2.810E-05 1.063E-06 -103.474382 -3.693E-07 35.92
46 2.211E-05 1.046E-06 -103.474383 -3.389E-07 35.92
47 1.882E-05 1.024E-06 -103.474383 -4.660E-07 35.91
48 2.405E-05 1.007E-06 -103.474383 -2.995E-07 35.91
49 2.478E-05 9.900E-07 -103.474384 -3.564E-07 35.92
50 2.604E-05 9.739E-07 -103.474384 -3.501E-07 35.92
51 1.934E-05 9.629E-07 -103.474384 -2.022E-07 35.92
52 1.611E-05 9.449E-07 -103.474385 -3.693E-07 35.91
53 1.862E-05 9.318E-07 -103.474385 -2.513E-07 35.91
54 1.975E-05 9.182E-07 -103.474385 -2.935E-07 35.92
55 2.426E-05 9.023E-07 -103.474386 -3.794E-07 35.91
56 1.935E-05 8.939E-07 -103.474386 -1.660E-07 35.94
57 1.659E-05 8.772E-07 -103.474386 -3.621E-07 35.91
58 1.718E-05 8.655E-07 -103.474386 -2.127E-07 35.92
59 1.678E-05 8.553E-07 -103.474386 -1.964E-07 35.93
60 1.927E-05 8.409E-07 -103.474387 -3.239E-07 35.92
61 1.540E-05 8.351E-07 -103.474387 -1.182E-07 35.91
62 1.454E-05 8.209E-07 -103.474387 -3.166E-07 35.92
63 1.537E-05 8.097E-07 -103.474387 -2.509E-07 35.93
64 1.648E-05 8.013E-07 -103.474388 -1.716E-07 35.92
65 1.976E-05 7.870E-07 -103.474388 -3.284E-07 35.92
66 1.550E-05 7.822E-07 -103.474388 -9.543E-08 35.91
ODIIS| Insufficient progress; reset!
67 1.317E-05 7.711E-07 -103.474388 -2.315E-07 35.12
68 2.515E-05 7.685E-07 -103.474388 -1.925E-07 35.38
69 1.301E-05 7.562E-07 -103.474389 -7.898E-08 35.67
70 1.607E-05 8.317E-07 -103.474390 -1.289E-06 35.91
71 1.993E-05 2.134E-06 -103.474396 -5.730E-06 35.91
72 1.852E-05 5.552E-07 -103.474393 2.518E-06 35.92
73 9.556E-06 4.804E-07 -103.474394 -9.369E-07 35.92
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.9608 5.1436 5.1241 5.871E-03 -3.590E-03 -4.641E-03
2 C 5.7964 7.6111 5.9377 -1.653E-02 2.533E-03 1.845E-02
3 C 7.3804 7.9011 8.1148 -2.092E-03 1.545E-02 -1.124E-02
4 C 10.0572 7.9099 8.0261 5.030E-03 -9.696E-03 3.372E-03
5 C 11.5189 7.7249 10.3043 -2.978E-03 2.617E-03 -6.156E-03
6 C 14.1217 7.6126 10.2754 1.982E-03 -9.589E-04 8.767E-04
7 C 15.4213 7.7192 7.9380 -8.339E-04 1.404E-03 6.096E-04
8 C 14.0531 7.9091 5.6538 1.173E-03 -3.307E-04 7.798E-04
9 C 11.4523 8.0149 5.6924 -2.139E-03 -1.385E-04 2.908E-03
10 O 18.0026 7.6278 7.7372 -2.285E-04 -7.132E-04 5.370E-05
11 O 5.2292 3.1058 6.2586 1.166E-03 1.205E-03 -1.355E-03
12 O 3.7790 5.2076 2.7569 7.240E-04 1.092E-03 1.797E-03
13 H 6.0241 8.9393 4.3585 6.036E-03 -2.195E-03 -4.744E-03
14 H 6.6517 7.1203 9.9010 1.600E-03 -5.156E-03 9.582E-04
15 H 10.5211 7.6471 12.1042 -1.016E-04 3.126E-04 3.218E-04
16 H 15.1834 7.4358 12.0343 1.761E-04 -7.912E-04 6.074E-05
17 H 15.0999 7.9437 3.8822 1.028E-04 -9.413E-04 -3.319E-04
18 H 10.4181 8.1182 3.9187 -3.023E-05 -2.567E-04 -2.950E-04
19 H 3.3838 3.4185 2.3862 4.318E-04 -7.686E-04 -2.431E-04
20 H 18.7706 7.4620 9.4251 -3.035E-04 -8.481E-05 -1.242E-04
****************************************************************
*** TOTAL STEP NR. 920 GEOMETRY STEP NR. 8 ***
*** GNMAX= 3.788357E-02 [5.89E-02] ETOT= -103.474394 ***
*** GNORM= 8.570635E-03 DETOT= -1.055E-03 ***
*** CNSTR= 5.333515E-02 TCPU= 2595.33 ***
****************************************************************
1 6.764E-03 9.224E-04 -103.405141 6.925E-02 34.39
2 4.684E-03 2.742E-04 -103.468327 -6.319E-02 34.65
3 1.655E-03 1.501E-04 -103.473319 -4.992E-03 34.91
4 1.451E-03 5.903E-05 -103.474738 -1.419E-03 35.17
5 5.544E-04 2.288E-05 -103.475027 -2.891E-04 35.18
6 3.322E-04 1.120E-05 -103.475092 -6.522E-05 35.18
7 2.318E-04 7.697E-06 -103.475118 -2.588E-05 35.19
8 1.409E-04 6.289E-06 -103.475130 -1.206E-05 35.17
9 1.534E-04 5.042E-06 -103.475144 -1.418E-05 35.18
10 1.297E-04 4.266E-06 -103.475152 -8.282E-06 35.18
11 8.656E-05 3.730E-06 -103.475159 -6.473E-06 35.18
12 7.661E-05 3.253E-06 -103.475166 -7.191E-06 35.18
13 9.371E-05 2.997E-06 -103.475170 -4.247E-06 35.18
14 1.111E-04 2.787E-06 -103.475174 -4.085E-06 35.18
15 1.081E-04 2.620E-06 -103.475178 -3.401E-06 35.18
16 5.640E-05 2.487E-06 -103.475180 -2.599E-06 35.18
17 5.487E-05 2.358E-06 -103.475183 -2.382E-06 35.17
18 5.446E-05 2.258E-06 -103.475185 -2.072E-06 35.17
19 7.082E-05 2.177E-06 -103.475187 -1.663E-06 35.17
20 7.783E-05 2.101E-06 -103.475188 -1.672E-06 35.18
21 4.929E-05 2.029E-06 -103.475190 -1.706E-06 35.17
22 3.811E-05 1.961E-06 -103.475191 -1.363E-06 35.18
23 4.269E-05 1.887E-06 -103.475193 -1.728E-06 35.18
24 5.422E-05 1.837E-06 -103.475194 -1.140E-06 35.18
25 6.838E-05 1.785E-06 -103.475195 -1.172E-06 35.18
26 4.673E-05 1.732E-06 -103.475197 -1.310E-06 35.17
27 2.935E-05 1.692E-06 -103.475197 -7.332E-07 35.18
28 3.256E-05 1.638E-06 -103.475199 -1.208E-06 35.93
29 3.637E-05 1.604E-06 -103.475199 -8.380E-07 35.91
30 5.285E-05 1.570E-06 -103.475200 -8.267E-07 35.92
31 4.275E-05 1.527E-06 -103.475201 -1.107E-06 35.92
32 2.576E-05 1.499E-06 -103.475202 -6.012E-07 35.92
33 3.052E-05 1.457E-06 -103.475203 -9.989E-07 35.92
34 3.071E-05 1.429E-06 -103.475204 -6.838E-07 35.91
35 4.319E-05 1.406E-06 -103.475204 -5.571E-07 35.93
36 3.557E-05 1.375E-06 -103.475205 -8.127E-07 35.91
37 2.190E-05 1.354E-06 -103.475205 -4.871E-07 35.92
38 2.460E-05 1.325E-06 -103.475206 -7.212E-07 35.91
39 2.442E-05 1.302E-06 -103.475207 -6.367E-07 35.92
40 3.730E-05 1.283E-06 -103.475207 -5.121E-07 35.94
41 3.418E-05 1.259E-06 -103.475208 -6.548E-07 35.91
42 2.349E-05 1.241E-06 -103.475208 -4.693E-07 35.92
43 2.189E-05 1.220E-06 -103.475209 -5.172E-07 35.91
44 1.916E-05 1.201E-06 -103.475210 -5.025E-07 35.92
45 2.924E-05 1.186E-06 -103.475210 -4.372E-07 35.92
46 2.923E-05 1.169E-06 -103.475210 -4.658E-07 35.92
47 2.364E-05 1.153E-06 -103.475211 -4.890E-07 35.91
48 1.961E-05 1.137E-06 -103.475211 -4.287E-07 35.91
49 1.758E-05 1.121E-06 -103.475212 -4.538E-07 35.92
50 2.674E-05 1.106E-06 -103.475212 -4.505E-07 35.91
51 2.768E-05 1.094E-06 -103.475213 -3.319E-07 35.91
ODIIS| Insufficient progress; reset!
52 2.332E-05 1.080E-06 -103.475213 -4.390E-07 35.12
53 4.533E-05 1.076E-06 -103.475213 -3.793E-07 35.39
54 1.669E-05 1.059E-06 -103.475214 -1.595E-07 35.64
55 4.387E-05 1.116E-06 -103.475216 -2.057E-06 35.92
56 4.097E-05 2.528E-06 -103.475225 -9.869E-06 35.92
57 3.556E-05 8.108E-07 -103.475222 3.924E-06 35.91
58 1.420E-05 7.182E-07 -103.475223 -1.657E-06 35.91
59 2.954E-04 1.952E-06 -103.475209 1.373E-05 35.92
60 2.165E-05 7.248E-07 -103.475229 -1.961E-05 35.92
61 2.049E-05 1.098E-06 -103.475218 1.106E-05 35.92
ODIIS| Insufficient progress; reset!
62 1.785E-05 6.057E-07 -103.475224 -6.252E-06 35.13
63 1.369E-05 6.595E-07 -103.475224 -1.714E-07 35.38
64 1.219E-05 7.690E-07 -103.475225 -5.115E-07 35.65
65 1.190E-05 7.856E-07 -103.475226 -5.940E-07 35.91
66 1.169E-05 7.825E-07 -103.475226 -7.681E-07 35.91
67 1.118E-05 7.511E-07 -103.475228 -1.429E-06 35.92
68 1.065E-05 6.693E-07 -103.475229 -1.498E-06 35.91
69 1.020E-05 5.828E-07 -103.475231 -1.523E-06 35.92
70 1.012E-05 5.376E-07 -103.475231 -5.060E-07 35.92
71 1.011E-05 5.194E-07 -103.475231 -1.538E-07 35.92
72 1.004E-05 5.055E-07 -103.475232 -2.221E-07 35.93
73 1.011E-05 5.131E-07 -103.475231 1.994E-07 35.92
74 1.035E-05 4.709E-07 -103.475232 -2.395E-07 35.91
75 1.155E-05 4.457E-07 -103.475232 -1.982E-07 35.91
76 1.232E-05 4.222E-07 -103.475232 -3.037E-07 35.90
77 1.285E-05 3.919E-07 -103.475233 -5.206E-07 35.93
78 1.182E-05 3.879E-07 -103.475233 -3.881E-07 35.92
79 1.102E-05 3.966E-07 -103.475233 7.858E-08 35.91
80 1.203E-05 3.936E-07 -103.475233 1.402E-07 35.91
81 1.293E-05 3.784E-07 -103.475233 7.613E-08 35.93
ODIIS| Insufficient progress; reset!
82 1.347E-05 3.643E-07 -103.475233 -4.367E-08 35.12
83 1.000E-05 4.042E-07 -103.475233 -6.785E-08 35.38
84 9.205E-06 4.864E-07 -103.475233 -1.980E-07 35.66
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.9753 5.1344 5.1180 6.596E-03 -1.774E-03 -4.134E-03
2 C 5.8047 7.6018 5.9203 -1.669E-02 1.654E-04 1.531E-02
3 C 7.3862 7.9093 8.1088 3.664E-04 1.503E-02 -7.496E-03
4 C 10.0579 7.9109 8.0225 2.234E-03 -9.409E-03 2.798E-03
5 C 11.5190 7.7173 10.3062 -1.517E-03 2.168E-03 -4.252E-03
6 C 14.1201 7.6035 10.2769 8.664E-04 -8.557E-04 1.219E-03
7 C 15.4246 7.7127 7.9409 -1.355E-04 1.135E-03 3.570E-04
8 C 14.0595 7.9074 5.6547 5.072E-04 -2.106E-04 3.097E-04
9 C 11.4600 8.0157 5.6882 -8.658E-04 -1.237E-05 1.463E-03
10 O 18.0069 7.6271 7.7441 -3.903E-04 -6.451E-04 -1.213E-04
11 O 5.2591 3.0988 6.2555 1.074E-03 3.163E-04 -1.142E-03
12 O 3.7615 5.1881 2.7623 -3.376E-04 3.407E-04 1.148E-03
13 H 5.9584 8.9684 4.3629 5.147E-03 -8.070E-04 -5.021E-03
14 H 6.6423 7.1618 9.9004 1.531E-03 -4.447E-03 6.777E-04
15 H 10.5181 7.6375 12.1038 -1.327E-04 3.231E-04 2.213E-04
16 H 15.1800 7.4242 12.0364 6.415E-05 -7.444E-04 -3.155E-05
17 H 15.1099 7.9456 3.8860 5.258E-05 -9.306E-04 -1.487E-04
18 H 10.4282 8.1243 3.9140 1.097E-04 -2.952E-04 -1.355E-04
19 H 3.3580 3.3993 2.4056 3.616E-04 -2.772E-04 -2.626E-04
20 H 18.7728 7.4544 9.4324 -1.652E-04 -1.038E-04 -8.035E-05
****************************************************************
*** TOTAL STEP NR. 1004 GEOMETRY STEP NR. 9 ***
*** GNMAX= 2.319920E-02 [6.57E-02] ETOT= -103.475233 ***
*** GNORM= 5.281094E-03 DETOT= -8.391E-04 ***
*** CNSTR= 3.822771E-02 TCPU= 2990.84 ***
****************************************************************
1 5.909E-03 8.406E-04 -103.417777 5.746E-02 34.39
2 3.604E-03 2.497E-04 -103.470205 -5.243E-02 34.64
3 1.379E-03 1.358E-04 -103.474310 -4.105E-03 34.91
4 1.185E-03 5.319E-05 -103.475486 -1.176E-03 35.18
5 6.886E-04 1.957E-05 -103.475728 -2.420E-04 35.17
6 4.086E-04 1.022E-05 -103.475776 -4.807E-05 35.19
7 2.312E-04 6.846E-06 -103.475796 -2.011E-05 35.18
8 1.123E-04 5.503E-06 -103.475805 -9.420E-06 35.17
9 1.174E-04 4.389E-06 -103.475816 -1.049E-05 35.20
10 1.164E-04 3.785E-06 -103.475822 -5.932E-06 35.17
11 8.912E-05 3.311E-06 -103.475827 -5.607E-06 35.19
12 8.320E-05 2.902E-06 -103.475833 -5.995E-06 35.17
13 9.617E-05 2.675E-06 -103.475837 -3.575E-06 35.18
14 9.129E-05 2.496E-06 -103.475840 -3.652E-06 35.18
15 8.704E-05 2.348E-06 -103.475843 -2.844E-06 35.17
16 5.646E-05 2.227E-06 -103.475845 -2.109E-06 35.18
17 5.133E-05 2.111E-06 -103.475847 -1.894E-06 35.18
18 5.925E-05 2.018E-06 -103.475849 -1.702E-06 35.18
19 6.314E-05 1.950E-06 -103.475850 -1.280E-06 35.19
20 5.299E-05 1.882E-06 -103.475852 -1.454E-06 35.18
21 3.563E-05 1.814E-06 -103.475853 -1.358E-06 35.18
22 4.413E-05 1.750E-06 -103.475854 -1.150E-06 35.18
23 4.457E-05 1.682E-06 -103.475856 -1.469E-06 35.17
24 5.995E-05 1.639E-06 -103.475857 -8.923E-07 35.17
25 4.401E-05 1.591E-06 -103.475858 -1.024E-06 35.18
26 2.811E-05 1.541E-06 -103.475859 -9.718E-07 35.19
27 3.449E-05 1.503E-06 -103.475859 -5.617E-07 35.92
28 2.892E-05 1.457E-06 -103.475860 -9.707E-07 35.91
29 4.538E-05 1.427E-06 -103.475861 -6.342E-07 35.91
30 3.457E-05 1.395E-06 -103.475861 -7.458E-07 35.91
31 2.725E-05 1.354E-06 -103.475862 -8.891E-07 35.93
32 3.223E-05 1.326E-06 -103.475863 -5.015E-07 35.93
33 2.761E-05 1.289E-06 -103.475864 -7.998E-07 35.92
34 4.208E-05 1.265E-06 -103.475864 -4.867E-07 35.91
35 2.848E-05 1.244E-06 -103.475865 -4.600E-07 35.91
36 2.104E-05 1.216E-06 -103.475865 -5.992E-07 35.91
37 2.271E-05 1.196E-06 -103.475866 -3.725E-07 35.91
38 2.343E-05 1.170E-06 -103.475866 -5.874E-07 35.92
39 3.620E-05 1.149E-06 -103.475867 -5.182E-07 35.92
40 2.932E-05 1.132E-06 -103.475867 -4.238E-07 35.91
41 2.182E-05 1.109E-06 -103.475868 -5.301E-07 35.91
42 2.261E-05 1.091E-06 -103.475868 -3.425E-07 35.92
43 2.141E-05 1.073E-06 -103.475868 -3.842E-07 35.92
44 2.820E-05 1.057E-06 -103.475869 -3.820E-07 35.92
45 2.270E-05 1.045E-06 -103.475869 -3.051E-07 35.91
46 1.717E-05 1.028E-06 -103.475869 -3.990E-07 35.92
47 1.890E-05 1.012E-06 -103.475870 -3.841E-07 35.91
48 2.115E-05 9.976E-07 -103.475870 -3.473E-07 35.91
49 2.799E-05 9.830E-07 -103.475871 -3.885E-07 35.92
50 2.358E-05 9.718E-07 -103.475871 -3.092E-07 35.92
ODIIS| Insufficient progress; reset!
51 1.619E-05 9.599E-07 -103.475871 -2.621E-07 35.11
52 3.026E-05 9.566E-07 -103.475871 -2.989E-07 35.38
53 1.504E-05 9.391E-07 -103.475872 -1.241E-07 35.66
54 2.114E-05 9.983E-07 -103.475873 -1.868E-06 35.92
55 1.265E-05 2.124E-06 -103.475881 -7.777E-06 35.90
56 1.619E-05 7.018E-07 -103.475878 2.954E-06 35.91
57 1.310E-05 6.284E-07 -103.475879 -1.111E-06 35.91
58 3.556E-04 2.637E-06 -103.475884 -4.294E-06 35.91
ODIIS| Insufficient progress; reset!
59 1.393E-05 5.908E-07 -103.475880 3.493E-06 35.12
60 1.188E-05 6.114E-07 -103.475880 -1.355E-07 35.38
61 2.797E-05 6.523E-07 -103.475881 -3.027E-07 35.64
62 1.120E-05 7.302E-07 -103.475881 -6.977E-07 35.92
63 1.097E-05 6.997E-07 -103.475882 -7.757E-07 35.92
64 1.040E-05 6.262E-07 -103.475883 -1.345E-06 35.92
65 1.008E-05 5.749E-07 -103.475884 -7.623E-07 35.92
66 1.154E-05 5.462E-07 -103.475884 -2.025E-07 35.91
67 1.002E-05 5.300E-07 -103.475884 -2.690E-08 35.90
68 1.014E-05 5.375E-07 -103.475884 2.489E-07 35.91
69 1.008E-05 4.995E-07 -103.475884 -4.857E-08 35.94
70 1.169E-05 4.708E-07 -103.475884 -1.033E-07 35.92
71 1.316E-05 4.420E-07 -103.475884 -1.865E-07 35.91
72 1.544E-05 4.028E-07 -103.475885 -4.633E-07 35.92
73 1.320E-04 1.558E-06 -103.475890 -4.848E-06 35.91
ODIIS| Insufficient progress; reset!
74 4.773E-05 5.558E-07 -103.475887 2.714E-06 35.12
75 9.355E-05 5.060E-07 -103.475887 -6.346E-08 35.38
76 1.826E-05 4.005E-07 -103.475887 -6.991E-08 35.65
77 1.325E-05 4.352E-07 -103.475887 -1.039E-07 35.92
78 8.491E-06 5.007E-07 -103.475887 -1.111E-07 35.91
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.9871 5.1222 5.1174 6.788E-03 -3.606E-04 -4.224E-03
2 C 5.8133 7.5913 5.9047 -1.638E-02 -1.284E-03 1.242E-02
3 C 7.3903 7.9204 8.1021 2.591E-03 1.486E-02 -5.531E-03
4 C 10.0576 7.9147 8.0188 1.774E-04 -9.007E-03 2.209E-03
5 C 11.5189 7.7065 10.3058 -4.441E-04 1.687E-03 -2.774E-03
6 C 14.1186 7.5891 10.2746 1.430E-04 -7.836E-04 1.400E-03
7 C 15.4256 7.7055 7.9395 2.761E-04 8.997E-04 1.900E-04
8 C 14.0621 7.9116 5.6526 -3.181E-05 -1.057E-04 -1.414E-05
9 C 11.4636 8.0235 5.6839 -5.845E-05 1.054E-04 5.723E-04
10 O 18.0091 7.6235 7.7469 -5.164E-04 -5.479E-04 -1.206E-04
11 O 5.2657 3.0944 6.2726 9.451E-04 -3.270E-04 -5.715E-04
12 O 3.7721 5.1592 2.7598 -5.571E-05 7.672E-05 7.440E-04
13 H 5.9045 8.9841 4.3681 4.338E-03 -2.550E-04 -4.310E-03
14 H 6.6288 7.2098 9.9012 1.099E-03 -3.964E-03 9.079E-04
15 H 10.5165 7.6214 12.1021 -1.300E-04 3.444E-04 1.468E-04
16 H 15.1786 7.4019 12.0334 6.282E-05 -7.055E-04 -3.821E-05
17 H 15.1140 7.9577 3.8851 1.326E-05 -9.060E-04 -8.988E-05
18 H 10.4313 8.1425 3.9103 5.041E-05 -3.130E-04 -1.251E-04
19 H 3.3554 3.3699 2.4218 2.059E-04 -2.923E-04 -3.430E-04
20 H 18.7721 7.4391 9.4356 -1.115E-05 -1.264E-04 5.484E-05
****************************************************************
*** TOTAL STEP NR. 1082 GEOMETRY STEP NR. 10 ***
*** GNMAX= 1.154531E-02 [5.38E-02] ETOT= -103.475887 ***
*** GNORM= 2.798605E-03 DETOT= -6.543E-04 ***
*** CNSTR= 2.640501E-02 TCPU= 2776.00 ***
****************************************************************
1 5.432E-03 8.681E-04 -103.413078 6.281E-02 34.40
2 3.593E-03 2.597E-04 -103.470265 -5.719E-02 34.65
3 1.345E-03 1.386E-04 -103.474708 -4.443E-03 34.91
4 1.253E-03 5.395E-05 -103.475959 -1.251E-03 35.18
5 6.593E-04 2.048E-05 -103.476216 -2.569E-04 35.18
6 4.019E-04 1.056E-05 -103.476270 -5.442E-05 35.18
7 2.321E-04 7.065E-06 -103.476291 -2.086E-05 35.17
8 1.222E-04 5.546E-06 -103.476300 -9.447E-06 35.18
9 1.173E-04 4.245E-06 -103.476310 -9.440E-06 35.18
10 1.076E-04 3.599E-06 -103.476315 -4.751E-06 35.17
11 7.533E-05 3.104E-06 -103.476319 -4.175E-06 35.18
12 7.137E-05 2.725E-06 -103.476323 -3.844E-06 35.17
13 7.259E-05 2.515E-06 -103.476325 -2.529E-06 35.18
14 6.467E-05 2.329E-06 -103.476328 -2.631E-06 35.18
15 6.194E-05 2.194E-06 -103.476330 -2.125E-06 35.18
16 4.546E-05 2.083E-06 -103.476332 -1.855E-06 35.17
17 4.254E-05 1.974E-06 -103.476334 -1.871E-06 35.19
18 5.434E-05 1.889E-06 -103.476335 -1.596E-06 35.17
19 5.233E-05 1.823E-06 -103.476336 -1.211E-06 35.18
20 4.926E-05 1.755E-06 -103.476338 -1.309E-06 35.17
21 3.331E-05 1.697E-06 -103.476339 -1.077E-06 35.18
22 2.798E-05 1.644E-06 -103.476340 -9.120E-07 35.19
23 3.695E-05 1.587E-06 -103.476341 -1.144E-06 35.93
24 4.212E-05 1.550E-06 -103.476342 -7.432E-07 35.91
25 4.021E-05 1.504E-06 -103.476342 -9.461E-07 35.91
26 3.294E-05 1.460E-06 -103.476343 -9.042E-07 35.91
27 2.442E-05 1.426E-06 -103.476344 -6.176E-07 35.92
28 3.032E-05 1.380E-06 -103.476345 -9.239E-07 35.91
29 3.692E-05 1.354E-06 -103.476345 -5.097E-07 35.90
30 3.205E-05 1.323E-06 -103.476346 -6.383E-07 35.92
31 2.841E-05 1.290E-06 -103.476347 -6.736E-07 35.92
32 2.016E-05 1.268E-06 -103.476347 -4.249E-07 35.90
33 2.267E-05 1.234E-06 -103.476348 -7.146E-07 35.92
34 3.236E-05 1.212E-06 -103.476348 -4.786E-07 35.91
35 2.791E-05 1.189E-06 -103.476349 -5.177E-07 35.92
36 2.748E-05 1.162E-06 -103.476349 -5.768E-07 35.91
37 1.820E-05 1.145E-06 -103.476350 -3.427E-07 35.93
38 1.796E-05 1.121E-06 -103.476350 -5.104E-07 35.92
39 2.620E-05 1.104E-06 -103.476351 -3.822E-07 35.90
40 2.116E-05 1.087E-06 -103.476351 -3.695E-07 35.92
41 2.306E-05 1.067E-06 -103.476352 -4.530E-07 35.93
42 1.828E-05 1.052E-06 -103.476352 -3.447E-07 35.91
43 1.709E-05 1.034E-06 -103.476352 -4.234E-07 35.90
44 2.462E-05 1.018E-06 -103.476353 -3.786E-07 35.92
45 1.967E-05 1.005E-06 -103.476353 -3.185E-07 35.92
46 2.102E-05 9.902E-07 -103.476353 -3.335E-07 35.91
47 1.801E-05 9.775E-07 -103.476354 -2.992E-07 35.91
48 1.503E-05 9.646E-07 -103.476354 -2.993E-07 35.92
49 1.952E-05 9.516E-07 -103.476354 -3.236E-07 35.92
50 1.649E-05 9.398E-07 -103.476355 -3.128E-07 35.91
51 1.981E-05 9.286E-07 -103.476355 -2.821E-07 35.90
ODIIS| Insufficient progress; reset!
52 1.938E-05 9.164E-07 -103.476355 -3.208E-07 35.12
53 3.713E-05 9.159E-07 -103.476355 -2.730E-07 35.38
54 1.388E-05 8.995E-07 -103.476356 -1.149E-07 35.66
55 2.159E-05 9.360E-07 -103.476357 -1.322E-06 35.91
56 2.198E-05 2.464E-06 -103.476365 -7.789E-06 35.91
57 1.826E-05 7.035E-07 -103.476361 3.653E-06 35.91
58 1.269E-05 6.235E-07 -103.476362 -1.228E-06 35.93
59 7.221E-04 5.243E-06 -103.476344 1.871E-05 35.91
ODIIS| Insufficient progress; reset!
60 1.486E-05 5.367E-07 -103.476364 -2.019E-05 35.11
61 1.183E-05 5.712E-07 -103.476364 -1.256E-07 35.38
62 1.544E-05 6.579E-07 -103.476364 -3.668E-07 35.64
63 1.549E-05 6.773E-07 -103.476365 -3.856E-07 35.94
64 1.040E-05 6.697E-07 -103.476365 -5.639E-07 35.90
65 9.774E-06 6.406E-07 -103.476366 -1.131E-06 35.92
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.9857 5.1079 5.1165 7.022E-03 2.363E-04 -4.276E-03
2 C 5.8190 7.5761 5.8907 -1.584E-02 -3.160E-03 1.147E-02
3 C 7.4002 7.9243 8.0867 3.771E-03 1.485E-02 -4.136E-03
4 C 10.0651 7.9136 8.0073 -1.049E-03 -8.765E-03 1.835E-03
5 C 11.5206 7.6949 10.3004 2.540E-04 1.251E-03 -1.510E-03
6 C 14.1196 7.5803 10.2732 -3.837E-04 -6.792E-04 1.284E-03
7 C 15.4344 7.7063 7.9427 5.238E-04 6.920E-04 5.131E-05
8 C 14.0779 7.9196 5.6523 -3.220E-04 -2.816E-05 -1.857E-04
9 C 11.4796 8.0288 5.6756 6.634E-04 2.523E-04 -1.084E-04
10 O 18.0196 7.6326 7.7613 -2.451E-04 -3.056E-04 -3.906E-04
11 O 5.2630 3.0839 6.2792 7.118E-04 -4.771E-04 -2.607E-04
12 O 3.7520 5.1408 2.7660 -5.508E-04 -1.262E-04 3.608E-04
13 H 5.8487 8.9900 4.3693 3.484E-03 6.775E-04 -4.368E-03
14 H 6.6294 7.2453 9.8928 9.846E-04 -3.390E-03 6.707E-04
15 H 10.5127 7.6026 12.0929 -1.576E-04 3.557E-04 9.507E-05
16 H 15.1752 7.3882 12.0339 -2.811E-06 -6.620E-04 -9.408E-05
17 H 15.1358 7.9756 3.8887 2.774E-05 -8.772E-04 -4.574E-05
18 H 10.4522 8.1554 3.8999 1.440E-04 -3.248E-04 -4.402E-05
19 H 3.3204 3.3532 2.4408 1.660E-04 -1.134E-04 -3.453E-04
20 H 18.7746 7.4397 9.4526 2.539E-05 -1.234E-04 5.496E-05
****************************************************************
*** TOTAL STEP NR. 1147 GEOMETRY STEP NR. 11 ***
*** GNMAX= 5.032119E-03 [5.58E-02] ETOT= -103.476366 ***
*** GNORM= 1.547310E-03 DETOT= -4.789E-04 ***
*** CNSTR= 1.988086E-02 TCPU= 2313.60 ***
****************************************************************
1 5.129E-03 6.557E-04 -103.440277 3.609E-02 34.39
2 2.524E-03 1.959E-04 -103.473303 -3.303E-02 34.65
3 1.128E-03 1.010E-04 -103.475803 -2.500E-03 34.91
4 9.370E-04 3.943E-05 -103.476487 -6.838E-04 35.17
5 4.777E-04 1.534E-05 -103.476629 -1.426E-04 35.18
6 2.996E-04 8.251E-06 -103.476661 -3.193E-05 35.18
7 1.738E-04 5.740E-06 -103.476674 -1.317E-05 35.18
8 9.487E-05 4.557E-06 -103.476681 -6.785E-06 35.17
9 1.048E-04 3.575E-06 -103.476688 -7.087E-06 35.18
10 8.672E-05 3.076E-06 -103.476692 -3.859E-06 35.18
11 6.675E-05 2.704E-06 -103.476696 -3.555E-06 35.18
12 6.253E-05 2.417E-06 -103.476699 -3.524E-06 35.19
13 6.831E-05 2.255E-06 -103.476701 -2.159E-06 35.17
14 6.352E-05 2.111E-06 -103.476704 -2.457E-06 35.18
15 6.279E-05 2.000E-06 -103.476706 -1.893E-06 35.18
16 4.223E-05 1.909E-06 -103.476707 -1.584E-06 35.19
17 3.917E-05 1.816E-06 -103.476709 -1.664E-06 35.18
18 4.844E-05 1.748E-06 -103.476710 -1.245E-06 35.17
19 4.747E-05 1.689E-06 -103.476711 -1.111E-06 35.18
20 4.221E-05 1.633E-06 -103.476712 -1.106E-06 35.17
21 2.988E-05 1.585E-06 -103.476713 -9.014E-07 35.18
22 3.262E-05 1.535E-06 -103.476714 -9.434E-07 35.91
23 3.394E-05 1.490E-06 -103.476715 -9.740E-07 35.93
24 3.869E-05 1.455E-06 -103.476716 -7.332E-07 35.91
25 3.298E-05 1.415E-06 -103.476717 -8.652E-07 35.93
26 2.439E-05 1.378E-06 -103.476718 -7.368E-07 35.92
27 2.933E-05 1.346E-06 -103.476718 -5.956E-07 35.92
28 2.544E-05 1.311E-06 -103.476719 -7.508E-07 35.94
29 3.123E-05 1.287E-06 -103.476719 -4.938E-07 35.91
30 2.456E-05 1.260E-06 -103.476720 -5.984E-07 35.91
31 1.947E-05 1.231E-06 -103.476721 -6.279E-07 35.92
32 2.486E-05 1.209E-06 -103.476721 -4.509E-07 35.92
33 2.052E-05 1.181E-06 -103.476722 -6.423E-07 35.93
34 2.833E-05 1.162E-06 -103.476722 -4.367E-07 35.91
35 2.174E-05 1.142E-06 -103.476723 -4.530E-07 35.90
36 1.797E-05 1.119E-06 -103.476723 -5.078E-07 35.91
37 2.035E-05 1.103E-06 -103.476723 -3.351E-07 35.93
38 1.855E-05 1.082E-06 -103.476724 -4.819E-07 35.94
39 2.321E-05 1.066E-06 -103.476724 -3.926E-07 35.90
40 1.883E-05 1.052E-06 -103.476725 -3.602E-07 35.92
41 1.672E-05 1.033E-06 -103.476725 -4.615E-07 35.91
42 1.824E-05 1.019E-06 -103.476725 -3.101E-07 35.92
43 1.823E-05 1.003E-06 -103.476726 -3.888E-07 35.91
44 2.054E-05 9.894E-07 -103.476726 -3.411E-07 35.91
45 1.602E-05 9.787E-07 -103.476726 -2.754E-07 35.95
46 1.561E-05 9.641E-07 -103.476727 -3.616E-07 35.92
47 1.548E-05 9.525E-07 -103.476727 -2.833E-07 35.92
48 1.667E-05 9.401E-07 -103.476727 -3.189E-07 35.91
ODIIS| Insufficient progress; reset!
49 1.830E-05 9.280E-07 -103.476728 -3.455E-07 35.11
50 3.397E-05 9.270E-07 -103.476728 -2.812E-07 35.39
51 1.468E-05 9.112E-07 -103.476728 -1.181E-07 35.67
52 1.383E-05 9.578E-07 -103.476730 -1.453E-06 35.91
53 1.393E-05 1.678E-06 -103.476736 -6.019E-06 35.91
54 1.445E-05 7.064E-07 -103.476734 1.507E-06 35.92
55 1.296E-05 6.269E-07 -103.476735 -1.247E-06 35.91
56 8.592E-05 1.288E-06 -103.476727 7.986E-06 35.92
57 1.609E-04 1.291E-05 -103.475874 8.529E-04 35.91
ODIIS| Insufficient progress; reset!
58 1.412E-05 8.768E-07 -103.476735 -8.606E-04 35.12
59 1.535E-05 7.199E-07 -103.476735 -1.621E-07 35.38
60 1.169E-05 6.645E-07 -103.476735 -9.418E-08 35.64
61 1.160E-05 6.596E-07 -103.476735 -8.847E-08 35.93
62 1.162E-05 6.551E-07 -103.476736 -1.381E-07 35.91
63 1.158E-05 6.505E-07 -103.476736 -3.071E-07 35.91
ODIIS| Insufficient progress; reset!
64 1.083E-05 6.841E-07 -103.476738 -2.030E-06 35.13
65 1.111E-05 5.907E-07 -103.476738 -1.217E-07 35.39
66 1.083E-05 5.805E-07 -103.476738 -5.737E-08 35.64
67 1.071E-05 5.773E-07 -103.476738 -1.010E-07 35.92
68 1.061E-05 5.724E-07 -103.476738 -2.973E-07 35.93
ODIIS| Insufficient progress; reset!
69 1.035E-05 5.612E-07 -103.476739 -5.456E-07 35.12
70 1.028E-05 5.505E-07 -103.476739 -1.021E-07 35.38
71 1.028E-05 5.464E-07 -103.476739 -4.453E-08 35.65
72 1.024E-05 5.438E-07 -103.476739 -1.508E-07 35.91
73 9.839E-06 5.546E-07 -103.476740 -9.517E-07 35.92
RESTART INFORMATION WRITTEN ON FILE ./RESTART.1
ATOM COORDINATES GRADIENTS (-FORCES)
1 C 4.9883 5.0951 5.1196 6.968E-03 6.782E-04 -4.431E-03
2 C 5.8266 7.5643 5.8804 -1.515E-02 -3.706E-03 9.821E-03
3 C 7.4074 7.9319 8.0765 4.835E-03 1.477E-02 -3.568E-03
4 C 10.0701 7.9158 7.9995 -1.832E-03 -8.436E-03 1.396E-03
5 C 11.5234 7.6854 10.2953 7.540E-04 8.558E-04 -7.119E-04
6 C 14.1217 7.5703 10.2682 -6.198E-04 -6.277E-04 1.229E-03
7 C 15.4388 7.7050 7.9399 6.028E-04 5.461E-04 -4.855E-05
8 C 14.0854 7.9277 5.6482 -5.663E-04 4.666E-05 -3.096E-04
9 C 11.4871 8.0364 5.6688 9.403E-04 3.489E-04 -4.340E-04
10 O 18.0249 7.6349 7.7665 -2.877E-04 -1.618E-04 -2.106E-04
11 O 5.2577 3.0762 6.2936 5.070E-04 -7.296E-04 -1.051E-04
12 O 3.7508 5.1213 2.7701 -4.704E-04 -2.585E-04 2.349E-04
13 H 5.8049 8.9918 4.3752 2.840E-03 6.386E-04 -3.440E-03
14 H 6.6253 7.2873 9.8906 6.503E-04 -2.950E-03 8.533E-04
15 H 10.5140 7.5864 12.0863 -1.050E-04 3.625E-04 4.951E-05
16 H 15.1772 7.3719 12.0285 4.834E-05 -6.211E-04 -8.559E-05
17 H 15.1452 7.9936 3.8861 1.974E-05 -8.334E-04 -6.494E-05
18 H 10.4597 8.1725 3.8935 6.006E-05 -3.195E-04 -7.304E-05
19 H 3.3045 3.3347 2.4587 8.615E-05 -1.728E-04 -3.312E-04
20 H 18.7744 7.4335 9.4593 1.181E-04 -1.271E-04 1.101E-04
****************************************************************
*** TOTAL STEP NR. 1220 GEOMETRY STEP NR. 12 ***
*** GNMAX= 3.612460E-03 [4.38E-02] ETOT= -103.476740 ***
*** GNORM= 1.043753E-03 DETOT= -3.740E-04 ***
*** CNSTR= 1.421240E-02 TCPU= 2598.60 ***
****************************************************************
1 4.339E-03 5.872E-04 -103.447504 2.924E-02 34.39
2 2.456E-03 1.757E-04 -103.474228 -2.672E-02 34.64
3 1.017E-03 9.040E-05 -103.476254 -2.026E-03 34.91
4 7.955E-04 3.515E-05 -103.476806 -5.524E-04 35.18
5 3.718E-04 1.388E-05 -103.476922 -1.155E-04 35.18
6 2.317E-04 7.450E-06 -103.476949 -2.718E-05 35.17
7 1.333E-04 5.237E-06 -103.476960 -1.112E-05 35.18
8 7.716E-05 4.169E-06 -103.476966 -5.713E-06 35.18
9 8.047E-05 3.255E-06 -103.476972 -6.035E-06 35.18
10 7.220E-05 2.802E-06 -103.476975 -3.167E-06 35.18
11 5.083E-05 2.468E-06 -103.476978 -2.866E-06 35.19
12 4.851E-05 2.225E-06 -103.476980 -2.720E-06 35.17
13 4.792E-05 2.085E-06 -103.476982 -1.750E-06 35.18
14 4.652E-05 1.957E-06 -103.476984 -1.992E-06 35.18
15 4.678E-05 1.862E-06 -103.476986 -1.578E-06 35.18
16 3.339E-05 1.779E-06 -103.476987 -1.402E-06 35.18
17 3.061E-05 1.697E-06 -103.476989 -1.497E-06 35.18
18 3.706E-05 1.638E-06 -103.476990 -1.091E-06 35.17
19 3.580E-05 1.585E-06 -103.476991 -9.703E-07 35.18
20 3.806E-05 1.536E-06 -103.476992 -9.731E-07 35.17
21 2.414E-05 1.494E-06 -103.476992 -7.563E-07 35.18
22 2.256E-05 1.451E-06 -103.476993 -8.183E-07 35.92
23 2.528E-05 1.411E-06 -103.476994 -8.541E-07 35.90
24 3.019E-05 1.379E-06 -103.476995 -6.459E-07 35.92
25 3.376E-05 1.343E-06 -103.476996 -7.986E-07 35.91
26 2.811E-05 1.310E-06 -103.476996 -6.663E-07 35.93
27 2.147E-05 1.281E-06 -103.476997 -5.510E-07 35.92
28 2.090E-05 1.249E-06 -103.476997 -6.846E-07 35.93
29 2.550E-05 1.228E-06 -103.476998 -4.141E-07 35.91
30 2.518E-05 1.203E-06 -103.476998 -5.476E-07 35.92
31 2.622E-05 1.179E-06 -103.476999 -5.382E-07 35.91
32 1.898E-05 1.159E-06 -103.476999 -4.153E-07 35.92
33 1.858E-05 1.132E-06 -103.477000 -6.211E-07 35.93
34 2.452E-05 1.116E-06 -103.477000 -3.876E-07 35.91
35 2.170E-05 1.096E-06 -103.477001 -4.500E-07 35.93
36 2.646E-05 1.076E-06 -103.477001 -4.551E-07 35.91
37 1.759E-05 1.062E-06 -103.477002 -2.909E-07 35.91
38 1.730E-05 1.042E-06 -103.477002 -4.540E-07 35.91
39 1.986E-05 1.029E-06 -103.477002 -3.257E-07 35.95
40 1.688E-05 1.015E-06 -103.477003 -3.615E-07 35.91
41 2.493E-05 9.977E-07 -103.477003 -4.168E-07 35.94
42 2.015E-05 9.863E-07 -103.477003 -2.856E-07 35.