PROGRAM CPMD STARTED AT: Fri Jan 7 12:27:09 2005 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.2 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Jan 5 2005 -- 12:51:29 *** THE INPUT FILE IS: 2-h2o-vib.inp THIS JOB RUNS ON: fatsdomino THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/vib THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/vib THE PROCESS ID IS: 23410 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * calculate vibrational spectrum by finite differences. * * to be used for comparison with the analysis of the DIPOLE files. * ****************************************************************************** PERFORM A VIBRATIONAL ANALYSIS BY FINITE DIFFERENCES PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 8000 STEPS STEP SIZE FOR FINITE DIFFERENCES (BOHR): 1.0000E-02 PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 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 VIBRATIONAL FREQUENCIES AND EIGENVECTORS ARE SAVED IN THE GAUSSIAN-STYLE FORMATTED FILE VIB1.log CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-08 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED 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-06 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 1728/ 50460 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 O 12.500000 12.438489 12.500000 3 2 H 14.200000 13.038489 12.500000 3 3 H 10.800000 12.938489 12.500000 3 **************************************************************** NUMBER OF STATES: 4 NUMBER OF ELECTRONS: 8.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 ============================================================ | 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 | ============================================================ ============================================================ | hydrogen pseudopotential with | | Exchange-Correlation Functional : | | Slater exchange : .6667 | | LDA correlation : Lee-Yang-Parr | | Exchange GC : Becke (1988) | | Correlation GC : Lee-Yang-Parr | | Von Barth-Car normconserving PP after P. Giannozzi | | ALPHA(CORE): .25 | | .2829559 -1.961599 .4051810 | | Note this is the PP used by Michiel Sprik | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * O 16.0100 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 37040/ 84268 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : TUCKERMAN & MARTYNA SHORT RANGE POTENTIAL LENGTH * BOX LENGTH 7.000 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 25.00000 CELL DIMENSION: 25.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 15625.00000 LATTICE VECTOR A1(BOHR): 25.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 25.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 25.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0400 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0400 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0400 REAL SPACE MESH: 144 144 144 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 77270 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 617937 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 62908/ 110884 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 157784/ 203928 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 167512/ 213584 kBYTES *** GENERATE ATOMIC BASIS SET 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: 2.75 SECONDS *** SECDPT| THE NEW SIZE OF THE PROGRAM IS 168036/ 260884 kBYTES *** START FINITE DIFFERENCES RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 173100/ 464708 kBYTES *** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.499663 12.044806 12.500000 2 H 13.920893 13.219604 12.500000 3 H 11.015651 13.139239 12.500000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 6 CPU TIME FOR INITIALIZATION 0.04 SECONDS ********************** MINIMUM STRUCTURE *********************** EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14942480 A.U. (K) KINETIC ENERGY = 12.82231873 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42506638 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81482519 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08785978 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73114745 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18996482 A.U. GRADIENT CORRECTION ENERGY = -0.24920272 A.U. NFI GEMAX CNORM ETOT DETOT TCPU 1 7.632E-09 1.527E-09 -17.149425 0.000E+00 9.08 TIME FOR MINIMUM STRUCTURE : 18.370 SECONDS TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14942480 A.U. (K) KINETIC ENERGY = 12.82231871 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42506638 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81482519 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08785976 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73114744 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18996482 A.U. GRADIENT CORRECTION ENERGY = -0.24920272 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.4997 12.0448 12.5000 -1.613E-08 3.385E-07 4.013E-09 2 H 13.9209 13.2196 12.5000 8.026E-07 -2.161E-06 -9.804E-11 3 H 11.0157 13.1392 12.5000 1.839E-06 8.510E-07 -5.785E-10 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ********************** FINITE DIFFERENCES ********************** **** ATOM= 1 O X DISPLACEMENT= -1.00000E-02 1 1.303E-03 -17.146255 0.000E+00 9.23 2 1.221E-03 -17.149081 -2.826E-03 18.49 3 2.057E-04 -17.149313 -2.310E-04 27.79 4 2.961E-04 -17.149380 -6.701E-05 37.14 5 1.209E-04 -17.149393 -1.330E-05 46.54 6 7.442E-05 -17.149395 -2.454E-06 55.98 7 3.610E-05 -17.149396 -4.155E-07 65.48 8 2.538E-05 -17.149396 -1.015E-07 75.02 9 1.545E-05 -17.149396 -2.430E-08 84.62 10 8.660E-06 -17.149396 -6.179E-09 94.26 11 4.972E-06 -17.149396 -1.432E-09 103.90 12 2.458E-06 -17.149396 -1.617E-09 113.54 13 1.340E-06 -17.149396 4.608E-10 123.19 14 3.498E-07 -17.149396 -4.426E-10 132.83 15 1.222E-07 -17.149396 -6.161E-10 142.47 16 6.356E-08 -17.149396 7.627E-10 152.12 17 4.629E-08 -17.149396 -1.859E-10 161.76 18 3.888E-08 -17.149396 1.629E-10 171.41 19 2.189E-08 -17.149396 7.397E-12 181.05 20 2.531E-08 -17.149396 8.072E-12 190.69 21 3.073E-08 -17.149396 -3.299E-10 200.33 22 1.406E-08 -17.149396 3.470E-11 209.97 23 1.338E-08 -17.149396 3.181E-10 219.61 24 9.724E-09 -17.149396 2.089E-10 229.26 ITER= 24 ENERGY= -17.1493958467 TCPU= 238.54 GRADIENT= 2.599E-03 **** ATOM= 1 O X DISPLACEMENT= 1.00000E-02 1 1.303E-03 -17.146255 0.000E+00 9.24 2 1.213E-03 -17.149081 -2.825E-03 18.49 3 2.034E-04 -17.149312 -2.315E-04 27.79 4 3.033E-04 -17.149379 -6.716E-05 37.13 5 1.192E-04 -17.149393 -1.340E-05 46.53 6 7.967E-05 -17.149395 -2.453E-06 55.98 7 3.919E-05 -17.149396 -4.136E-07 65.48 8 2.712E-05 -17.149396 -1.015E-07 75.02 9 1.644E-05 -17.149396 -2.364E-08 84.62 10 8.890E-06 -17.149396 -5.868E-09 94.26 11 5.080E-06 -17.149396 -2.187E-09 103.90 12 2.476E-06 -17.149396 -1.151E-09 113.54 13 1.178E-06 -17.149396 -4.417E-11 123.19 14 4.228E-07 -17.149396 -6.528E-11 132.83 15 1.376E-07 -17.149396 4.528E-11 142.47 16 3.487E-08 -17.149396 4.197E-10 152.11 17 2.057E-08 -17.149396 -6.278E-10 161.76 18 1.412E-08 -17.149396 8.937E-10 171.40 19 1.172E-08 -17.149396 -7.648E-10 181.05 20 1.061E-08 -17.149396 -4.306E-10 190.69 21 7.514E-09 -17.149396 -7.403E-10 200.33 ITER= 21 ENERGY= -17.1493958900 TCPU= 209.62 GRADIENT= 2.594E-03 **** ATOM= 1 O Y DISPLACEMENT= -1.00000E-02 1 1.374E-03 -17.146112 0.000E+00 9.23 2 1.404E-03 -17.149056 -2.944E-03 18.48 3 2.340E-04 -17.149309 -2.532E-04 27.78 4 2.643E-04 -17.149386 -7.728E-05 37.13 5 1.223E-04 -17.149402 -1.544E-05 46.53 6 8.076E-05 -17.149404 -2.041E-06 55.98 7 3.137E-05 -17.149404 -2.599E-07 65.47 8 1.937E-05 -17.149404 -5.945E-08 75.01 9 1.118E-05 -17.149404 -1.639E-08 84.61 10 7.159E-06 -17.149404 -7.282E-09 94.25 11 3.839E-06 -17.149404 -2.020E-09 103.90 12 1.730E-06 -17.149404 -7.562E-10 113.54 13 7.232E-07 -17.149404 -1.533E-10 123.18 14 2.494E-07 -17.149404 -1.808E-10 132.82 15 1.102E-07 -17.149404 8.810E-10 142.46 16 4.857E-08 -17.149404 -4.324E-10 152.11 17 2.819E-08 -17.149404 9.835E-10 161.75 18 2.029E-08 -17.149404 -9.545E-10 171.40 19 1.372E-08 -17.149404 -1.212E-10 181.04 20 1.022E-08 -17.149404 -3.926E-10 190.68 21 1.149E-08 -17.149404 4.899E-10 200.32 22 7.007E-09 -17.149404 -1.744E-10 209.96 ITER= 22 ENERGY= -17.1494040840 TCPU= 219.25 GRADIENT= 1.841E-03 **** ATOM= 1 O Y DISPLACEMENT= 1.00000E-02 1 1.376E-03 -17.146106 0.000E+00 9.23 2 1.360E-03 -17.149071 -2.965E-03 18.49 3 2.334E-04 -17.149314 -2.424E-04 27.79 4 2.769E-04 -17.149387 -7.336E-05 37.13 5 1.296E-04 -17.149401 -1.454E-05 46.53 6 7.554E-05 -17.149404 -2.119E-06 55.98 7 3.377E-05 -17.149404 -3.009E-07 65.48 8 2.068E-05 -17.149404 -8.835E-08 75.02 9 1.489E-05 -17.149404 -3.300E-08 84.61 10 1.040E-05 -17.149404 -1.365E-08 94.26 11 5.664E-06 -17.149404 -2.831E-09 103.90 12 2.068E-06 -17.149404 -9.888E-10 113.54 13 8.689E-07 -17.149404 -3.537E-10 123.18 14 3.246E-07 -17.149404 1.493E-10 132.82 15 1.120E-07 -17.149404 -3.404E-10 142.47 16 7.177E-08 -17.149404 3.091E-10 152.11 17 4.988E-08 -17.149404 -2.185E-11 161.75 18 2.126E-08 -17.149404 8.474E-11 171.40 19 1.577E-08 -17.149404 3.380E-10 181.04 20 1.356E-08 -17.149404 -2.515E-10 190.69 21 1.152E-08 -17.149404 -2.551E-10 200.33 22 1.220E-08 -17.149404 1.218E-10 209.97 23 1.382E-08 -17.149404 -1.974E-10 219.61 24 1.313E-08 -17.149404 1.070E-10 229.26 25 1.368E-08 -17.149404 1.074E-10 238.90 26 1.380E-08 -17.149404 -3.368E-11 248.54 27 1.064E-08 -17.149404 -7.147E-10 258.18 28 8.619E-09 -17.149404 9.200E-10 267.83 ITER= 28 ENERGY= -17.1494040105 TCPU= 277.11 GRADIENT= 1.859E-03 **** ATOM= 1 O Z DISPLACEMENT= -1.00000E-02 1 1.558E-03 -17.145846 0.000E+00 9.24 2 1.475E-03 -17.149086 -3.240E-03 18.49 3 2.376E-04 -17.149336 -2.492E-04 27.79 4 2.490E-04 -17.149412 -7.677E-05 37.14 5 1.170E-04 -17.149424 -1.147E-05 46.54 6 5.766E-05 -17.149426 -1.611E-06 55.99 7 3.622E-05 -17.149426 -1.533E-07 65.49 8 1.704E-05 -17.149426 -2.800E-08 75.03 9 1.169E-05 -17.149426 -6.164E-09 84.62 10 6.314E-06 -17.149426 -1.542E-09 94.27 11 3.468E-06 -17.149426 -7.717E-11 103.91 12 1.783E-06 -17.149426 -6.114E-10 113.56 13 8.636E-07 -17.149426 8.102E-10 123.20 14 2.687E-07 -17.149426 -8.326E-11 132.84 15 1.596E-07 -17.149426 -1.450E-10 142.49 16 1.771E-07 -17.149426 -2.573E-10 152.13 17 6.590E-07 -17.149426 -2.607E-10 161.77 18 1.607E-07 -17.149426 3.974E-10 171.42 19 9.544E-07 -17.149426 -2.078E-10 181.06 20 1.016E-07 -17.149426 7.703E-11 190.70 21 1.819E-08 -17.149426 2.292E-11 200.34 22 2.425E-08 -17.149426 -4.196E-10 209.99 23 2.947E-08 -17.149426 1.817E-10 219.63 24 2.133E-08 -17.149426 6.956E-11 229.27 25 1.671E-08 -17.149426 1.305E-10 238.91 26 1.578E-08 -17.149426 3.370E-11 248.56 27 1.380E-08 -17.149426 -8.540E-11 258.20 28 1.363E-08 -17.149426 8.967E-11 267.84 29 1.389E-08 -17.149426 -9.310E-11 277.49 30 1.480E-08 -17.149426 -2.254E-11 287.13 31 1.526E-08 -17.149426 5.635E-11 296.77 32 1.508E-08 -17.149426 -5.443E-12 306.42 33 1.443E-08 -17.149426 -2.121E-11 316.06 34 1.237E-08 -17.149426 1.063E-11 325.70 35 1.097E-08 -17.149426 1.949E-11 335.35 36 1.015E-08 -17.149426 4.463E-11 344.99 37 9.664E-09 -17.149426 2.672E-12 354.63 ITER= 37 ENERGY= -17.1494257362 TCPU= 363.92 GRADIENT= 6.173E-05 **** ATOM= 1 O Z DISPLACEMENT= 1.00000E-02 1 1.558E-03 -17.145846 0.000E+00 9.23 2 1.475E-03 -17.149086 -3.240E-03 18.48 3 2.376E-04 -17.149336 -2.492E-04 27.78 4 2.490E-04 -17.149412 -7.677E-05 37.13 5 1.171E-04 -17.149424 -1.147E-05 46.53 6 5.775E-05 -17.149426 -1.611E-06 55.97 7 3.630E-05 -17.149426 -1.541E-07 65.47 8 1.713E-05 -17.149426 -2.793E-08 75.01 9 1.165E-05 -17.149426 -5.409E-09 84.60 10 6.335E-06 -17.149426 -1.493E-09 94.25 11 3.463E-06 -17.149426 -6.584E-10 103.89 12 1.812E-06 -17.149426 -5.284E-10 113.53 13 8.732E-07 -17.149426 5.180E-10 123.17 14 2.705E-07 -17.149426 -2.338E-10 132.82 15 1.581E-07 -17.149426 1.750E-10 142.46 16 1.120E-07 -17.149426 7.394E-11 152.10 17 8.703E-08 -17.149426 -2.034E-10 161.75 18 8.846E-08 -17.149426 1.906E-10 171.39 19 8.839E-08 -17.149426 -1.565E-10 181.03 20 9.253E-08 -17.149426 -4.026E-10 190.67 21 9.806E-08 -17.149426 3.848E-10 200.32 22 9.658E-08 -17.149426 -5.052E-10 209.96 23 1.031E-07 -17.149426 2.018E-10 219.60 24 1.082E-07 -17.149426 1.617E-10 229.24 25 1.152E-07 -17.149426 7.181E-11 238.89 ODIIS| Insufficient progress; reset! 26 1.269E-07 -17.149426 -1.147E-10 248.09 27 8.629E-08 -17.149426 8.816E-11 257.34 28 7.245E-08 -17.149426 3.981E-10 266.65 29 6.437E-08 -17.149426 -3.844E-10 276.00 30 6.238E-08 -17.149426 1.540E-10 285.40 31 6.074E-08 -17.149426 -2.373E-10 294.84 32 6.105E-08 -17.149426 1.102E-10 304.34 33 5.688E-08 -17.149426 -1.373E-10 313.89 34 5.674E-08 -17.149426 1.891E-10 323.48 35 5.598E-08 -17.149426 7.963E-11 333.12 36 5.406E-08 -17.149426 1.304E-10 342.76 37 5.310E-08 -17.149426 -2.295E-10 352.41 38 5.333E-08 -17.149426 -1.226E-11 362.05 39 4.914E-08 -17.149426 -2.830E-10 371.69 40 4.686E-08 -17.149426 2.681E-11 381.33 41 4.753E-08 -17.149426 -1.550E-10 390.98 42 4.758E-08 -17.149426 5.388E-11 400.62 43 4.841E-08 -17.149426 8.294E-11 410.26 44 4.861E-08 -17.149426 3.098E-10 419.90 45 4.840E-08 -17.149426 -6.697E-11 429.55 46 4.700E-08 -17.149426 2.784E-10 439.19 47 4.660E-08 -17.149426 -1.246E-11 448.83 ODIIS| Insufficient progress; reset! 48 4.542E-08 -17.149426 1.062E-10 458.04 49 2.894E-08 -17.149426 -1.005E-10 467.29 50 3.498E-08 -17.149426 -1.342E-10 476.59 51 1.453E-08 -17.149426 -1.966E-10 485.94 52 9.996E-09 -17.149426 3.256E-10 495.34 ITER= 52 ENERGY= -17.1494257357 TCPU= 504.63 GRADIENT= 6.173E-05 **** ATOM= 2 H X DISPLACEMENT= -1.00000E-02 1 1.786E-04 -17.149352 0.000E+00 9.23 2 2.265E-04 -17.149400 -4.809E-05 18.48 3 4.682E-05 -17.149408 -7.761E-06 27.78 4 3.167E-05 -17.149409 -1.135E-06 37.13 5 2.277E-05 -17.149409 -1.665E-07 46.53 6 1.304E-05 -17.149409 -3.915E-08 55.98 7 6.899E-06 -17.149409 -1.508E-08 65.47 8 4.861E-06 -17.149409 -5.017E-09 75.02 9 2.491E-06 -17.149409 -4.773E-10 84.62 10 1.298E-06 -17.149409 -4.771E-10 94.26 11 5.410E-07 -17.149409 -4.055E-10 103.90 12 2.217E-07 -17.149409 6.762E-10 113.54 13 6.934E-08 -17.149409 1.383E-11 123.18 14 3.636E-08 -17.149409 -7.799E-10 132.83 15 5.366E-08 -17.149409 1.044E-09 142.48 16 5.333E-08 -17.149409 -4.438E-10 152.12 17 2.022E-07 -17.149409 -3.892E-10 161.76 18 4.762E-08 -17.149409 5.680E-10 171.40 19 9.172E-08 -17.149409 3.867E-10 181.04 20 8.943E-08 -17.149409 -9.275E-10 190.69 21 2.517E-08 -17.149409 2.367E-11 200.33 22 4.458E-08 -17.149409 -1.188E-10 209.98 23 2.461E-08 -17.149409 -2.568E-10 219.62 24 1.404E-08 -17.149409 1.033E-10 229.26 25 1.472E-08 -17.149409 -5.078E-11 238.90 26 1.236E-08 -17.149409 3.428E-11 248.55 27 1.070E-08 -17.149409 3.117E-10 258.19 28 1.054E-08 -17.149409 6.551E-11 267.83 29 1.043E-08 -17.149409 4.248E-11 277.48 30 1.044E-08 -17.149409 -2.711E-11 287.11 31 1.006E-08 -17.149409 -5.557E-11 296.76 32 9.964E-09 -17.149409 -1.219E-10 306.40 ITER= 32 ENERGY= -17.1494092257 TCPU= 315.68 GRADIENT= 1.672E-03 **** ATOM= 2 H X DISPLACEMENT= 1.00000E-02 1 1.809E-04 -17.149353 0.000E+00 9.23 2 2.247E-04 -17.149400 -4.769E-05 18.48 3 4.643E-05 -17.149408 -7.715E-06 27.79 4 3.213E-05 -17.149409 -1.144E-06 37.14 5 2.315E-05 -17.149409 -1.692E-07 46.53 6 1.354E-05 -17.149409 -3.840E-08 55.98 7 7.355E-06 -17.149409 -1.598E-08 65.47 8 5.393E-06 -17.149409 -5.242E-09 75.02 9 2.634E-06 -17.149409 -1.131E-09 84.61 10 1.241E-06 -17.149409 -8.394E-11 94.25 11 5.028E-07 -17.149409 -4.860E-10 103.90 12 1.975E-07 -17.149409 -1.358E-10 113.54 13 8.552E-08 -17.149409 9.021E-10 123.18 14 3.703E-08 -17.149409 -8.216E-11 132.82 15 3.247E-08 -17.149409 -2.682E-10 142.47 16 2.414E-08 -17.149409 -6.161E-10 152.11 17 1.379E-08 -17.149409 7.349E-10 161.75 18 1.354E-08 -17.149409 5.689E-11 171.40 19 1.595E-08 -17.149409 -3.975E-10 181.04 20 1.327E-08 -17.149409 9.370E-11 190.68 21 1.309E-08 -17.149409 -3.125E-11 200.32 22 1.216E-08 -17.149409 -7.462E-11 209.97 23 1.155E-08 -17.149409 -4.873E-11 219.61 24 9.645E-09 -17.149409 1.523E-10 229.25 ITER= 24 ENERGY= -17.1494093955 TCPU= 238.54 GRADIENT= 1.633E-03 **** ATOM= 2 H Y DISPLACEMENT= -1.00000E-02 1 1.778E-04 -17.149359 0.000E+00 9.23 2 1.705E-04 -17.149407 -4.842E-05 18.48 3 4.750E-05 -17.149413 -5.833E-06 27.79 4 2.659E-05 -17.149414 -1.159E-06 37.14 5 2.215E-05 -17.149415 -1.973E-07 46.53 6 1.498E-05 -17.149415 -7.078E-08 55.98 7 1.105E-05 -17.149415 -4.130E-08 65.48 8 7.322E-06 -17.149415 -1.373E-08 75.02 9 3.569E-06 -17.149415 -1.562E-09 84.62 10 1.622E-06 -17.149415 -7.625E-10 94.26 11 8.045E-07 -17.149415 4.289E-10 103.90 12 2.353E-07 -17.149415 4.002E-10 113.54 13 1.127E-07 -17.149415 -6.653E-10 123.19 14 1.885E-07 -17.149415 1.037E-10 132.83 15 1.264E-07 -17.149415 -2.863E-10 142.47 16 1.388E-07 -17.149415 4.997E-10 152.11 17 1.428E-07 -17.149415 1.841E-10 161.75 18 1.507E-07 -17.149415 -4.791E-10 171.39 19 1.710E-07 -17.149415 -1.278E-10 181.04 20 2.518E-07 -17.149415 3.490E-10 190.68 21 2.912E-07 -17.149415 -2.125E-10 200.32 ODIIS| Insufficient progress; reset! 22 3.737E-07 -17.149415 -7.602E-10 209.53 23 6.976E-07 -17.149415 6.282E-10 218.79 24 1.215E-07 -17.149415 -3.227E-10 228.09 25 1.438E-08 -17.149415 4.207E-10 237.43 26 1.389E-08 -17.149415 -2.248E-10 246.83 27 1.013E-08 -17.149415 1.521E-10 256.28 28 9.233E-09 -17.149415 6.633E-10 265.78 ITER= 28 ENERGY= -17.1494148162 TCPU= 275.06 GRADIENT= 1.415E-03 **** ATOM= 2 H Y DISPLACEMENT= 1.00000E-02 1 1.793E-04 -17.149359 0.000E+00 9.24 2 1.697E-04 -17.149408 -4.808E-05 18.49 3 4.885E-05 -17.149413 -5.866E-06 27.79 4 2.791E-05 -17.149415 -1.166E-06 37.14 5 2.311E-05 -17.149415 -1.990E-07 46.54 6 1.565E-05 -17.149415 -7.202E-08 55.98 7 1.163E-05 -17.149415 -4.190E-08 65.48 8 7.699E-06 -17.149415 -1.347E-08 75.02 9 3.699E-06 -17.149415 -1.657E-09 84.61 10 1.625E-06 -17.149415 -5.415E-10 94.25 11 8.030E-07 -17.149415 -6.867E-10 103.90 12 3.450E-07 -17.149415 -4.679E-11 113.54 13 1.380E-07 -17.149415 3.907E-10 123.18 14 3.995E-08 -17.149415 1.478E-10 132.83 15 2.448E-08 -17.149415 -8.435E-10 142.47 16 1.590E-08 -17.149415 5.531E-10 152.11 17 1.228E-08 -17.149415 -3.639E-10 161.75 18 1.158E-08 -17.149415 -1.567E-10 171.40 19 1.159E-08 -17.149415 3.859E-11 181.04 20 9.561E-09 -17.149415 6.866E-11 190.68 ITER= 20 ENERGY= -17.1494149158 TCPU= 199.97 GRADIENT= 1.391E-03 **** ATOM= 2 H Z DISPLACEMENT= -1.00000E-02 1 1.479E-04 -17.149373 0.000E+00 9.23 2 1.037E-04 -17.149421 -4.802E-05 18.48 3 8.286E-05 -17.149424 -2.587E-06 27.79 4 4.292E-05 -17.149424 -6.801E-07 37.13 5 1.777E-05 -17.149425 -1.744E-07 46.53 6 7.397E-06 -17.149425 -8.957E-08 55.98 7 5.562E-06 -17.149425 -6.211E-08 65.47 8 4.375E-06 -17.149425 -2.509E-08 75.02 9 3.433E-06 -17.149425 -3.830E-09 84.61 10 2.074E-06 -17.149425 -2.116E-10 94.26 11 1.163E-06 -17.149425 -6.118E-11 103.90 12 6.311E-07 -17.149425 9.480E-11 113.54 13 2.002E-07 -17.149425 3.272E-10 123.19 14 8.133E-08 -17.149425 -1.002E-09 132.83 15 8.222E-08 -17.149425 4.044E-10 142.47 16 8.133E-08 -17.149425 -1.373E-10 152.12 17 8.194E-08 -17.149425 9.669E-11 161.76 18 8.121E-08 -17.149425 3.801E-10 171.40 19 8.178E-08 -17.149425 -4.146E-10 181.04 20 8.352E-08 -17.149425 -7.098E-12 190.69 21 8.800E-08 -17.149425 2.533E-10 200.33 22 9.219E-08 -17.149425 -3.252E-10 209.97 23 1.024E-07 -17.149425 3.851E-10 219.61 ODIIS| Insufficient progress; reset! 24 9.083E-08 -17.149425 -5.183E-10 228.82 25 5.509E-08 -17.149425 7.456E-10 238.07 26 4.483E-08 -17.149425 -4.613E-11 247.37 27 4.956E-08 -17.149425 7.771E-11 256.72 28 4.820E-08 -17.149425 1.659E-10 266.12 29 6.784E-08 -17.149425 1.686E-11 275.57 30 7.918E-08 -17.149425 -1.763E-11 285.07 31 6.099E-08 -17.149425 -1.799E-10 294.61 32 6.040E-08 -17.149425 -1.990E-10 304.21 33 5.848E-08 -17.149425 1.768E-11 313.85 34 6.744E-08 -17.149425 5.821E-10 323.50 ODIIS| Insufficient progress; reset! 35 4.757E-08 -17.149425 -3.153E-10 332.70 36 7.192E-08 -17.149425 -2.976E-10 341.96 37 2.768E-08 -17.149425 -1.530E-10 351.26 38 1.447E-08 -17.149425 2.720E-10 360.61 39 1.292E-08 -17.149425 1.461E-10 370.01 40 1.200E-08 -17.149425 -2.655E-11 379.45 41 1.138E-08 -17.149425 -8.006E-11 388.95 42 1.015E-08 -17.149425 1.154E-10 398.49 43 9.291E-09 -17.149425 -1.008E-10 408.09 ITER= 43 ENERGY= -17.1494248058 TCPU= 417.37 GRADIENT= 5.752E-06 **** ATOM= 2 H Z DISPLACEMENT= 1.00000E-02 1 1.479E-04 -17.149373 0.000E+00 9.23 2 1.037E-04 -17.149421 -4.802E-05 18.49 3 8.288E-05 -17.149424 -2.587E-06 27.79 4 4.293E-05 -17.149424 -6.812E-07 37.14 5 1.780E-05 -17.149425 -1.739E-07 46.54 6 7.459E-06 -17.149425 -8.931E-08 55.99 7 5.544E-06 -17.149425 -6.167E-08 65.49 8 4.535E-06 -17.149425 -2.515E-08 75.03 9 3.587E-06 -17.149425 -4.050E-09 84.62 10 2.170E-06 -17.149425 -4.414E-10 94.26 11 1.203E-06 -17.149425 -3.879E-10 103.91 12 6.474E-07 -17.149425 4.790E-10 113.55 13 2.039E-07 -17.149425 7.523E-11 123.19 14 8.452E-08 -17.149425 -7.897E-10 132.84 15 8.518E-08 -17.149425 3.968E-10 142.48 16 8.426E-08 -17.149425 -1.104E-10 152.12 17 8.375E-08 -17.149425 8.824E-11 161.77 18 8.359E-08 -17.149425 2.020E-10 171.41 19 8.440E-08 -17.149425 -3.507E-10 181.05 20 8.565E-08 -17.149425 2.369E-10 190.69 21 8.769E-08 -17.149425 7.771E-11 200.33 22 8.967E-08 -17.149425 -2.671E-10 209.97 23 9.472E-08 -17.149425 -6.335E-11 219.62 24 8.392E-08 -17.149425 1.703E-10 229.26 25 7.628E-08 -17.149425 4.092E-10 238.90 26 6.923E-08 -17.149425 -1.977E-11 248.55 27 6.380E-08 -17.149425 5.792E-11 258.19 28 5.991E-08 -17.149425 -4.111E-10 267.83 29 5.470E-08 -17.149425 1.198E-10 277.48 30 5.278E-08 -17.149425 -5.943E-10 287.12 31 4.703E-08 -17.149425 2.531E-10 296.76 32 4.508E-08 -17.149425 -1.970E-11 306.41 33 4.166E-08 -17.149425 3.380E-10 316.05 34 3.932E-08 -17.149425 2.286E-10 325.69 35 3.739E-08 -17.149425 -4.588E-10 335.34 36 3.600E-08 -17.149425 2.753E-11 344.98 37 3.493E-08 -17.149425 -1.402E-10 354.62 38 2.837E-08 -17.149425 3.617E-10 364.26 39 2.975E-08 -17.149425 -1.168E-10 373.90 40 2.544E-08 -17.149425 4.918E-10 383.55 41 2.473E-08 -17.149425 1.638E-10 393.19 42 2.384E-08 -17.149425 -3.934E-10 402.84 43 2.378E-08 -17.149425 6.785E-11 412.48 44 2.378E-08 -17.149425 -6.976E-11 422.12 45 2.086E-08 -17.149425 -4.330E-10 431.77 46 1.981E-08 -17.149425 -2.412E-11 441.41 47 1.973E-08 -17.149425 8.138E-11 451.06 48 2.139E-08 -17.149425 2.154E-11 460.70 49 2.115E-08 -17.149425 -3.257E-11 470.34 50 2.256E-08 -17.149425 1.321E-10 479.99 51 2.248E-08 -17.149425 -4.505E-12 489.63 52 2.057E-08 -17.149425 -1.606E-12 499.27 53 1.956E-08 -17.149425 -1.596E-10 508.92 54 1.649E-08 -17.149425 1.390E-10 518.56 55 1.580E-08 -17.149425 3.418E-10 528.20 56 1.474E-08 -17.149425 -6.375E-11 537.84 57 1.473E-08 -17.149425 -1.321E-10 547.49 58 1.425E-08 -17.149425 9.987E-12 557.13 59 1.366E-08 -17.149425 3.072E-11 566.77 60 1.351E-08 -17.149425 -6.784E-11 576.42 61 1.310E-08 -17.149425 -9.845E-12 586.06 62 1.263E-08 -17.149425 9.020E-11 595.70 63 1.202E-08 -17.149425 -2.456E-11 605.34 64 1.240E-08 -17.149425 1.045E-10 614.98 65 1.074E-08 -17.149425 -2.774E-10 624.63 66 1.056E-08 -17.149425 7.271E-11 634.27 67 1.013E-08 -17.149425 7.397E-12 643.91 68 9.573E-09 -17.149425 -1.197E-10 653.56 ITER= 68 ENERGY= -17.1494248060 TCPU= 662.84 GRADIENT= 5.751E-06 **** ATOM= 3 H X DISPLACEMENT= -1.00000E-02 1 1.903E-04 -17.149351 0.000E+00 9.23 2 2.326E-04 -17.149399 -4.760E-05 18.49 3 4.743E-05 -17.149407 -8.209E-06 27.78 4 3.090E-05 -17.149408 -1.161E-06 37.14 5 2.242E-05 -17.149408 -1.752E-07 46.54 6 1.318E-05 -17.149408 -4.160E-08 55.98 7 7.204E-06 -17.149408 -1.573E-08 65.48 8 5.265E-06 -17.149408 -5.016E-09 75.02 9 2.636E-06 -17.149408 -2.250E-09 84.62 10 1.235E-06 -17.149408 6.473E-10 94.26 11 3.584E-07 -17.149408 -3.433E-10 103.90 12 1.089E-07 -17.149408 2.735E-10 113.54 13 7.919E-08 -17.149408 2.794E-10 123.19 14 6.074E-08 -17.149408 5.316E-11 132.83 15 5.082E-08 -17.149408 1.547E-10 142.47 16 4.760E-08 -17.149408 -9.988E-10 152.12 17 4.573E-08 -17.149408 -6.007E-11 161.76 18 4.719E-08 -17.149408 -1.185E-10 171.40 19 4.169E-08 -17.149408 8.026E-10 181.05 20 3.860E-08 -17.149408 -1.709E-10 190.69 21 3.895E-08 -17.149408 1.074E-10 200.33 22 3.924E-08 -17.149408 4.341E-10 209.97 23 3.807E-08 -17.149408 -2.113E-10 219.62 24 3.940E-08 -17.149408 -6.755E-10 229.26 25 3.273E-08 -17.149408 6.153E-10 238.90 26 3.507E-08 -17.149408 -1.132E-09 248.55 27 3.378E-08 -17.149408 1.928E-10 258.19 28 3.624E-08 -17.149408 1.262E-10 267.83 ODIIS| Insufficient progress; reset! 29 3.550E-08 -17.149408 1.311E-10 277.04 30 5.402E-08 -17.149408 -3.684E-10 286.29 31 5.105E-08 -17.149408 2.300E-10 295.60 32 1.065E-08 -17.149408 9.512E-11 304.94 33 8.538E-09 -17.149408 3.715E-11 314.34 ITER= 33 ENERGY= -17.1494083420 TCPU= 323.63 GRADIENT= 1.703E-03 **** ATOM= 3 H X DISPLACEMENT= 1.00000E-02 1 1.883E-04 -17.149350 0.000E+00 9.23 2 2.347E-04 -17.149398 -4.801E-05 18.48 3 4.612E-05 -17.149407 -8.269E-06 27.78 4 3.141E-05 -17.149408 -1.151E-06 37.13 5 2.280E-05 -17.149408 -1.725E-07 46.53 6 1.328E-05 -17.149408 -4.055E-08 55.98 7 7.218E-06 -17.149408 -1.608E-08 65.48 8 5.006E-06 -17.149408 -4.875E-09 75.02 9 2.505E-06 -17.149408 -1.658E-09 84.62 10 1.211E-06 -17.149408 9.338E-11 94.26 11 3.509E-07 -17.149408 1.650E-10 103.90 12 1.424E-07 -17.149408 -2.833E-10 113.55 13 2.641E-07 -17.149408 2.560E-10 123.19 14 2.209E-07 -17.149408 4.126E-10 132.83 15 3.652E-07 -17.149408 -3.415E-10 142.48 16 1.499E-06 -17.149408 4.325E-10 152.12 17 3.839E-07 -17.149408 -1.116E-09 161.76 18 1.523E-07 -17.149408 4.793E-10 171.41 19 1.188E-07 -17.149408 -1.296E-10 181.05 20 1.106E-07 -17.149408 -1.369E-10 190.69 21 2.247E-07 -17.149408 -4.938E-12 200.34 ODIIS| Insufficient progress; reset! 22 5.913E-08 -17.149408 8.731E-10 209.54 23 3.450E-08 -17.149408 -6.625E-11 218.79 24 2.251E-08 -17.149408 -8.459E-10 228.09 25 8.907E-09 -17.149408 2.835E-10 237.44 ITER= 25 ENERGY= -17.1494080804 TCPU= 246.73 GRADIENT= 1.747E-03 **** ATOM= 3 H Y DISPLACEMENT= -1.00000E-02 1 1.653E-04 -17.149361 0.000E+00 9.23 2 1.614E-04 -17.149409 -4.848E-05 18.48 3 4.750E-05 -17.149414 -5.345E-06 27.79 4 2.580E-05 -17.149416 -1.134E-06 37.14 5 2.120E-05 -17.149416 -1.904E-07 46.54 6 1.426E-05 -17.149416 -6.921E-08 55.98 7 1.057E-05 -17.149416 -4.089E-08 65.48 8 7.064E-06 -17.149416 -1.364E-08 75.02 9 3.522E-06 -17.149416 -2.518E-09 84.62 10 1.592E-06 -17.149416 -9.366E-11 94.26 11 7.461E-07 -17.149416 -4.276E-10 103.90 12 3.279E-07 -17.149416 3.984E-11 113.54 13 1.044E-07 -17.149416 2.797E-10 123.19 14 5.762E-08 -17.149416 -6.004E-13 132.83 15 8.142E-08 -17.149416 -2.092E-10 142.48 16 2.074E-07 -17.149416 3.448E-10 152.12 17 3.323E-08 -17.149416 -4.431E-10 161.76 18 2.475E-08 -17.149416 -1.386E-10 171.40 19 1.849E-08 -17.149416 2.631E-10 181.04 20 1.724E-08 -17.149416 7.044E-11 190.69 21 2.157E-08 -17.149416 -5.873E-10 200.33 22 2.505E-08 -17.149416 1.211E-10 209.97 23 1.530E-08 -17.149416 5.929E-10 219.61 24 1.541E-08 -17.149416 -2.973E-10 229.26 25 1.638E-08 -17.149416 -1.008E-10 238.90 26 1.549E-08 -17.149416 7.081E-11 248.54 27 1.516E-08 -17.149416 2.202E-11 258.19 28 1.397E-08 -17.149416 7.731E-12 267.83 29 1.399E-08 -17.149416 1.810E-11 277.47 30 1.402E-08 -17.149416 7.589E-12 287.11 31 1.385E-08 -17.149416 -3.953E-11 296.76 32 1.369E-08 -17.149416 3.020E-11 306.40 33 1.377E-08 -17.149416 6.469E-11 316.04 34 1.390E-08 -17.149416 -9.420E-11 325.68 35 1.351E-08 -17.149416 8.272E-11 335.32 36 1.393E-08 -17.149416 -1.768E-11 344.97 37 1.316E-08 -17.149416 5.561E-11 354.61 38 1.252E-08 -17.149416 5.715E-11 364.25 39 1.179E-08 -17.149416 -6.473E-12 373.90 40 1.128E-08 -17.149416 1.083E-10 383.54 41 1.128E-08 -17.149416 -9.756E-12 393.19 42 1.098E-08 -17.149416 -3.217E-11 402.83 43 9.737E-09 -17.149416 -3.518E-11 412.47 ITER= 43 ENERGY= -17.1494159488 TCPU= 421.76 GRADIENT= 1.323E-03 **** ATOM= 3 H Y DISPLACEMENT= 1.00000E-02 1 1.672E-04 -17.149361 0.000E+00 9.23 2 1.626E-04 -17.149409 -4.817E-05 18.48 3 4.754E-05 -17.149414 -5.378E-06 27.78 4 2.655E-05 -17.149416 -1.142E-06 37.12 5 2.179E-05 -17.149416 -1.928E-07 46.52 6 1.462E-05 -17.149416 -6.983E-08 55.97 7 1.078E-05 -17.149416 -4.181E-08 65.47 8 7.249E-06 -17.149416 -1.423E-08 75.01 9 3.501E-06 -17.149416 -1.541E-09 84.61 10 1.522E-06 -17.149416 -3.359E-10 94.25 11 7.404E-07 -17.149416 -1.651E-10 103.89 12 3.219E-07 -17.149416 5.618E-10 113.53 13 1.021E-07 -17.149416 -6.640E-10 123.18 14 4.841E-08 -17.149416 4.345E-11 132.82 15 3.572E-08 -17.149416 5.475E-10 142.46 16 2.907E-08 -17.149416 -9.073E-10 152.11 17 2.335E-08 -17.149416 2.945E-10 161.75 18 1.830E-08 -17.149416 1.416E-11 171.39 19 1.728E-08 -17.149416 3.944E-10 181.03 20 1.688E-08 -17.149416 1.067E-10 190.68 21 1.541E-08 -17.149416 -3.553E-12 200.32 22 1.571E-08 -17.149416 2.247E-11 209.96 23 1.530E-08 -17.149416 -6.120E-11 219.60 24 1.550E-08 -17.149416 1.481E-10 229.24 25 1.426E-08 -17.149416 -1.149E-10 238.88 26 1.336E-08 -17.149416 1.079E-10 248.53 27 1.308E-08 -17.149416 -9.273E-11 258.17 28 1.230E-08 -17.149416 4.936E-11 267.81 29 1.124E-08 -17.149416 8.865E-11 277.45 30 1.121E-08 -17.149416 -2.122E-11 287.10 31 1.088E-08 -17.149416 -7.458E-11 296.74 32 9.527E-09 -17.149416 -2.800E-10 306.39 ITER= 32 ENERGY= -17.1494159616 TCPU= 315.67 GRADIENT= 1.303E-03 **** ATOM= 3 H Z DISPLACEMENT= -1.00000E-02 1 1.476E-04 -17.149373 0.000E+00 9.24 2 1.051E-04 -17.149421 -4.802E-05 18.49 3 8.220E-05 -17.149424 -2.585E-06 27.79 4 4.225E-05 -17.149424 -6.812E-07 37.14 5 1.739E-05 -17.149425 -1.756E-07 46.54 6 7.403E-06 -17.149425 -8.922E-08 55.98 7 5.607E-06 -17.149425 -6.144E-08 65.48 8 3.633E-06 -17.149425 -2.573E-08 75.03 9 2.842E-06 -17.149425 -3.436E-09 84.62 10 1.760E-06 -17.149425 -2.220E-10 94.27 11 9.924E-07 -17.149425 -4.003E-10 103.91 12 5.634E-07 -17.149425 1.326E-10 113.55 13 1.807E-07 -17.149425 2.729E-10 123.20 14 8.222E-08 -17.149425 7.766E-11 132.84 15 6.868E-08 -17.149425 -1.057E-10 142.48 16 6.440E-08 -17.149425 -1.239E-10 152.12 17 5.960E-08 -17.149425 -1.307E-10 161.77 18 5.640E-08 -17.149425 2.645E-10 171.41 19 5.331E-08 -17.149425 3.746E-11 181.05 20 5.073E-08 -17.149425 -2.210E-10 190.70 21 4.872E-08 -17.149425 -4.102E-10 200.34 22 4.621E-08 -17.149425 1.336E-11 209.98 23 4.578E-08 -17.149425 6.769E-11 219.62 24 4.382E-08 -17.149425 -4.453E-10 229.26 25 4.061E-08 -17.149425 5.206E-10 238.90 26 3.860E-08 -17.149425 -2.655E-10 248.55 27 3.794E-08 -17.149425 1.019E-10 258.19 28 3.457E-08 -17.149425 6.813E-10 267.83 29 3.295E-08 -17.149425 -3.885E-10 277.48 30 3.164E-08 -17.149425 5.443E-11 287.12 31 3.034E-08 -17.149425 5.260E-11 296.76 32 3.046E-08 -17.149425 -2.011E-10 306.41 33 2.622E-08 -17.149425 4.357E-10 316.05 34 2.693E-08 -17.149425 2.236E-10 325.70 35 2.530E-08 -17.149425 -4.497E-10 335.34 36 2.510E-08 -17.149425 -3.178E-10 344.98 37 2.193E-08 -17.149425 7.855E-11 354.63 38 2.156E-08 -17.149425 2.828E-10 364.27 39 1.962E-08 -17.149425 1.929E-10 373.91 40 1.954E-08 -17.149425 -9.288E-11 383.55 41 1.954E-08 -17.149425 2.326E-11 393.20 42 1.951E-08 -17.149425 -3.385E-11 402.84 43 1.823E-08 -17.149425 9.274E-11 412.48 44 1.737E-08 -17.149425 -6.593E-11 422.14 45 1.636E-08 -17.149425 -1.907E-10 431.78 46 1.389E-08 -17.149425 -3.456E-10 441.42 47 1.364E-08 -17.149425 -5.777E-11 451.07 48 1.305E-08 -17.149425 -1.636E-10 460.71 49 1.313E-08 -17.149425 7.141E-11 470.35 50 1.325E-08 -17.149425 2.592E-10 479.99 51 1.333E-08 -17.149425 -4.699E-11 489.64 52 1.321E-08 -17.149425 1.059E-10 499.28 53 1.328E-08 -17.149425 -1.116E-11 508.92 54 1.274E-08 -17.149425 1.725E-10 518.56 55 1.172E-08 -17.149425 2.129E-10 528.21 56 1.106E-08 -17.149425 -1.002E-10 537.85 57 1.022E-08 -17.149425 -3.364E-11 547.49 58 1.053E-08 -17.149425 6.278E-11 557.14 59 1.011E-08 -17.149425 9.727E-11 566.78 60 1.082E-08 -17.149425 1.078E-10 576.42 61 1.092E-08 -17.149425 -5.787E-12 586.06 62 1.088E-08 -17.149425 2.526E-11 595.71 63 1.094E-08 -17.149425 2.863E-11 605.35 64 1.077E-08 -17.149425 8.445E-12 614.99 65 1.082E-08 -17.149425 -2.422E-11 624.63 66 1.045E-08 -17.149425 1.492E-12 634.27 67 1.053E-08 -17.149425 -4.295E-12 643.91 68 1.041E-08 -17.149425 4.533E-12 653.56 69 1.030E-08 -17.149425 -1.130E-11 663.20 70 9.819E-09 -17.149425 -3.873E-11 672.85 ITER= 70 ENERGY= -17.1494248030 TCPU= 682.13 GRADIENT= 5.661E-06 **** ATOM= 3 H Z DISPLACEMENT= 1.00000E-02 1 1.476E-04 -17.149373 0.000E+00 9.23 2 1.051E-04 -17.149421 -4.802E-05 18.49 3 8.220E-05 -17.149424 -2.585E-06 27.79 4 4.225E-05 -17.149424 -6.814E-07 37.14 5 1.738E-05 -17.149425 -1.755E-07 46.54 6 7.410E-06 -17.149425 -8.968E-08 55.98 7 5.613E-06 -17.149425 -6.188E-08 65.48 8 3.842E-06 -17.149425 -2.505E-08 75.02 9 3.022E-06 -17.149425 -3.366E-09 84.62 10 1.858E-06 -17.149425 -8.648E-10 94.26 11 1.045E-06 -17.149425 2.746E-10 103.91 12 3.093E-07 -17.149425 2.534E-10 113.55 13 1.851E-07 -17.149425 -2.537E-10 123.19 14 2.026E-07 -17.149425 1.677E-10 132.84 15 2.133E-07 -17.149425 -1.952E-10 142.48 16 2.561E-07 -17.149425 -5.466E-10 152.12 17 6.029E-07 -17.149425 6.599E-10 161.77 18 5.293E-07 -17.149425 -7.461E-12 171.41 19 7.742E-07 -17.149425 -3.643E-10 181.05 20 2.811E-06 -17.149425 1.630E-09 190.69 ODIIS| Insufficient progress; reset! 21 8.067E-06 -17.149425 7.388E-09 199.90 22 9.562E-06 -17.149425 -6.580E-09 209.15 23 6.957E-06 -17.149425 -1.322E-09 218.45 24 2.972E-06 -17.149425 -6.743E-10 227.80 25 1.702E-06 -17.149425 -2.021E-10 237.20 26 9.750E-07 -17.149425 4.784E-11 246.65 27 3.772E-07 -17.149425 -6.882E-11 256.15 28 3.357E-07 -17.149425 9.559E-11 265.69 29 3.263E-07 -17.149425 2.467E-10 275.29 30 2.902E-07 -17.149425 -1.053E-10 284.93 31 2.791E-07 -17.149425 -5.110E-10 294.57 32 2.617E-07 -17.149425 5.852E-10 304.22 33 2.515E-07 -17.149425 -6.642E-10 313.86 34 2.341E-07 -17.149425 -7.801E-11 323.50 35 2.187E-07 -17.149425 5.867E-10 333.15 36 2.041E-07 -17.149425 -3.679E-10 342.79 37 1.868E-07 -17.149425 6.544E-10 352.43 38 1.761E-07 -17.149425 -6.023E-10 362.08 39 1.585E-07 -17.149425 -8.481E-11 371.72 40 1.418E-07 -17.149425 1.580E-10 381.36 41 1.335E-07 -17.149425 1.800E-10 391.01 42 1.243E-07 -17.149425 -4.960E-10 400.65 43 1.047E-07 -17.149425 9.801E-10 410.29 44 1.103E-07 -17.149425 -9.282E-10 419.94 45 9.836E-08 -17.149425 6.863E-10 429.58 46 9.098E-08 -17.149425 -2.115E-10 439.22 47 8.068E-08 -17.149425 -1.701E-10 448.87 48 7.938E-08 -17.149425 5.350E-11 458.51 49 7.419E-08 -17.149425 -3.762E-10 468.15 50 6.730E-08 -17.149425 1.848E-10 477.79 51 6.149E-08 -17.149425 3.962E-11 487.44 52 5.831E-08 -17.149425 -3.646E-10 497.08 53 5.411E-08 -17.149425 1.691E-10 506.72 54 5.311E-08 -17.149425 -3.350E-10 516.36 55 4.960E-08 -17.149425 1.689E-10 526.01 56 4.855E-08 -17.149425 2.818E-11 535.65 57 4.975E-08 -17.149425 6.272E-11 545.29 58 4.941E-08 -17.149425 5.213E-11 554.94 59 4.593E-08 -17.149425 -1.139E-10 564.58 60 4.476E-08 -17.149425 7.822E-11 574.22 61 4.418E-08 -17.149425 4.777E-11 583.87 62 4.396E-08 -17.149425 4.678E-11 593.51 63 4.217E-08 -17.149425 5.775E-11 603.15 64 4.133E-08 -17.149425 2.078E-10 612.80 65 4.116E-08 -17.149425 4.140E-11 622.44 66 4.095E-08 -17.149425 1.158E-11 632.08 67 4.052E-08 -17.149425 -6.068E-12 641.72 68 4.000E-08 -17.149425 -2.758E-11 651.37 69 3.986E-08 -17.149425 1.918E-10 661.01 70 3.949E-08 -17.149425 -2.533E-12 670.65 71 3.658E-08 -17.149425 7.963E-11 680.29 72 3.560E-08 -17.149425 -1.435E-12 689.93 73 3.441E-08 -17.149425 -1.986E-12 699.58 74 3.405E-08 -17.149425 -9.443E-11 709.22 75 2.814E-08 -17.149425 -1.046E-10 718.86 76 2.435E-08 -17.149425 -1.307E-10 728.51 77 2.318E-08 -17.149425 -8.813E-11 738.15 78 1.763E-08 -17.149425 -3.327E-10 747.79 79 1.430E-08 -17.149425 1.026E-10 757.43 80 1.741E-08 -17.149425 8.326E-11 767.08 81 1.766E-08 -17.149425 -7.262E-12 776.72 82 1.746E-08 -17.149425 4.783E-11 786.36 83 1.633E-08 -17.149425 -9.193E-11 796.00 84 1.527E-08 -17.149425 1.561E-11 805.64 85 1.421E-08 -17.149425 -7.549E-11 815.29 86 1.454E-08 -17.149425 6.469E-11 824.93 87 1.401E-08 -17.149425 -8.531E-11 834.57 88 1.419E-08 -17.149425 5.466E-11 844.22 89 1.437E-08 -17.149425 1.062E-10 853.86 90 1.389E-08 -17.149425 1.037E-12 863.50 91 1.274E-08 -17.149425 5.673E-11 873.14 92 1.251E-08 -17.149425 3.876E-12 882.79 93 1.227E-08 -17.149425 3.713E-12 892.43 94 1.200E-08 -17.149425 -2.771E-11 902.07 95 1.152E-08 -17.149425 -1.990E-11 911.71 96 1.159E-08 -17.149425 1.192E-11 921.35 97 1.093E-08 -17.149425 -5.029E-11 931.00 98 1.062E-08 -17.149425 4.133E-11 940.64 99 1.052E-08 -17.149425 -4.908E-11 950.28 100 9.890E-09 -17.149425 1.228E-10 959.93 ITER= 100 ENERGY= -17.1494248035 TCPU= 969.21 GRADIENT= 5.663E-06 **************************************************************** HARMONIC FREQUENCIES [cm**-1]: -174.3551 -61.1488 -60.7080 -43.1095 -39.4988 168.8848 1593.1969 3538.0787 3636.4561 PURIFICATION OF DYNAMICAL MATRIX **************************************************************** HARMONIC FREQUENCIES [cm**-1]: -0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 1618.1957 3543.6789 3634.2693 ================================================================ BIG MEMORY ALLOCATIONS SCR 16479199 PSI 6097250 VR 6097250 XF 6097250 YF 6097250 PME 3090880 RHOE 3048625 GK 1853811 SCG 1235874 RHOPS 1235874 ---------------------------------------------------------------- [PEAK NUMBER 87] PEAK MEMORY 53601599 = 428.8 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 3611 1313.39 1313.37 GCENER 722 1067.75 1067.76 INVFFT 2888 1031.30 1031.02 S_INVFFT 2888 576.36 575.56 GRADEN 722 397.51 397.59 FFT-G/S 8664 394.71 395.42 ODIIS 703 313.36 313.49 PHASE 6499 311.34 311.44 S_FWFFT 1444 306.22 306.37 XCENER 722 302.75 302.80 VPSI 722 231.19 231.07 RHOOFR 722 227.79 227.84 VOFRHOB 722 178.19 178.17 VOFRHOT 722 105.46 105.37 EICALC 722 94.76 94.80 ---------------------------------------------------------------- TOTAL TIME 6852.10 6852.05 **************************************************************** CPU TIME : 1 HOURS 55 MINUTES 2.85 SECONDS ELAPSED TIME : 1 HOURS 55 MINUTES 5.76 SECONDS PROGRAM CPMD ENDED AT: Fri Jan 7 14:22:14 2005