PROGRAM CPMD STARTED AT: Fri Jan 7 15:11:04 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-cp-400au-init.inp THIS JOB RUNS ON: fatsdomino THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/cp-400au THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single/cp-400au THE PROCESS ID IS: 23657 ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Car-Parrinello MD of single water molecule * * with no thermostatting. EMASS=400au, Timestep=4au. * * record localized orbital centers during run * * for calculation of spectra. * * start from optimized geometry and wavefunction. * ****************************************************************************** CAR-PARRINELLO MOLECULAR DYNAMICS PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS ITERATIVE ORTHOGONALIZATION MAXIT: 30 EPS: 1.00E-06 MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 500 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING AN ISOLATED MOLECULE FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 4.0000 TIME STEP FOR IONS: 4.0000 TRAJECTORIES ARE SAVED ON FILE EVERY 50 STEPS TRAJEC.xyz IS SAVED ON FILE EVERY 50 STEPS ELECTRON DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED ION DYNAMICS: THE TEMPERATURE IS NOT CONTROLLED SUBTRACT CENTER OF MASS VELOCITY EVERY 25 STEPS SUBTRACT ROTATION AROUND CENTER OF MASS EVERY 25 STEPS DIPOLE MOMENT CALCULATION STORE DIPOLE MOMENTS EVERY 1 STEPS WANNIER FUNCTION DYNAMICS FUNCTIONAL: VANDERBILT |M|^2 OPTIMISATION: JACOBI ROTATION CONVERGENCE CRITERIA: 1.0000E-08 MAXIMUM # ITERATIONS: 2000 OPTIMISATION STEP : 1.0000E-01 REFERENCE POINT [input units]: 12.50000 12.50000 12.50000 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 1740/ 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 37052/ 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 62920/ 110884 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 157796/ 203928 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 167524/ 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 *** MDPT| THE NEW SIZE OF THE PROGRAM IS 168036/ 234924 kBYTES *** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 173132/ 438748 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: 3 EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS **************************************************************** * 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 **************************************************************** CPU TIME FOR INITIALIZATION: 9.28 SECONDS OPERATOR: 1 X WEIGHT/L^2= 1.0000 OPERATOR: 2 Y WEIGHT/L^2= 1.0000 OPERATOR: 3 Z WEIGHT/L^2= 1.0000 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.4996 12.0450 12.5000 9.150E-04 -3.215E-05 2.179E-04 2 H 13.9260 13.2168 12.4985 -6.797E-03 2.105E-03 1.526E-03 3 H 11.0116 13.1391 12.5016 6.045E-03 -6.511E-04 -1.583E-03 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14938966 A.U. (K) KINETIC ENERGY = 12.82231873 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42894016 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81014973 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08362781 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73082440 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18996482 A.U. GRADIENT CORRECTION ENERGY = -0.24920272 A.U. NFI EKINC TEMPP EKS ECLASSIC EHAM DIS TCPU 1 0.00000 672.6 -17.14939 -17.14619 -17.14619 0.186E-04 10.58 2 0.00003 654.1 -17.14933 -17.14622 -17.14619 0.703E-04 10.42 3 0.00009 630.0 -17.14927 -17.14628 -17.14619 0.156E-03 10.42 4 0.00016 605.5 -17.14923 -17.14635 -17.14619 0.275E-03 10.43 5 0.00023 583.1 -17.14919 -17.14642 -17.14619 0.423E-03 10.42 6 0.00028 563.4 -17.14914 -17.14647 -17.14619 0.600E-03 10.42 7 0.00030 546.4 -17.14909 -17.14649 -17.14619 0.804E-03 10.43 8 0.00030 531.1 -17.14901 -17.14649 -17.14619 0.103E-02 10.42 9 0.00028 517.0 -17.14893 -17.14647 -17.14619 0.129E-02 10.43 10 0.00026 503.4 -17.14884 -17.14645 -17.14619 0.157E-02 10.42 11 0.00023 489.5 -17.14874 -17.14642 -17.14619 0.187E-02 10.43 12 0.00020 474.8 -17.14865 -17.14639 -17.14619 0.220E-02 10.42 13 0.00018 458.6 -17.14855 -17.14637 -17.14619 0.254E-02 10.43 14 0.00016 440.6 -17.14845 -17.14635 -17.14619 0.290E-02 10.42 15 0.00015 421.2 -17.14834 -17.14634 -17.14619 0.328E-02 10.43 16 0.00014 400.6 -17.14824 -17.14633 -17.14619 0.366E-02 10.42 17 0.00014 379.4 -17.14813 -17.14633 -17.14619 0.406E-02 10.42 18 0.00014 358.2 -17.14803 -17.14633 -17.14619 0.446E-02 10.43 19 0.00013 337.4 -17.14793 -17.14632 -17.14619 0.487E-02 10.42 20 0.00013 317.3 -17.14783 -17.14632 -17.14619 0.528E-02 10.42 21 0.00013 298.1 -17.14773 -17.14632 -17.14619 0.569E-02 10.43 22 0.00012 280.1 -17.14764 -17.14631 -17.14619 0.609E-02 10.43 23 0.00012 263.4 -17.14756 -17.14631 -17.14619 0.650E-02 10.42 24 0.00012 248.0 -17.14748 -17.14631 -17.14619 0.689E-02 10.42 25 0.00011 233.9 -17.14741 -17.14630 -17.14619 0.728E-02 10.43 26 0.00011 221.3 -17.14735 -17.14630 -17.14619 0.766E-02 10.42 27 0.00011 210.1 -17.14730 -17.14630 -17.14619 0.803E-02 10.42 28 0.00011 200.3 -17.14725 -17.14630 -17.14619 0.839E-02 10.42 29 0.00011 192.1 -17.14721 -17.14630 -17.14619 0.874E-02 10.43 30 0.00011 185.3 -17.14718 -17.14630 -17.14619 0.907E-02 10.42 31 0.00011 180.1 -17.14716 -17.14630 -17.14619 0.939E-02 10.42 32 0.00011 176.3 -17.14714 -17.14630 -17.14619 0.969E-02 10.42 33 0.00012 174.0 -17.14713 -17.14631 -17.14619 0.998E-02 10.43 34 0.00012 172.9 -17.14713 -17.14631 -17.14619 0.103E-01 10.42 35 0.00012 173.2 -17.14713 -17.14631 -17.14619 0.105E-01 10.42 36 0.00013 174.5 -17.14714 -17.14631 -17.14619 0.108E-01 10.43 37 0.00013 176.9 -17.14716 -17.14632 -17.14619 0.110E-01 10.42 38 0.00013 180.1 -17.14718 -17.14632 -17.14619 0.112E-01 10.42 39 0.00014 184.2 -17.14720 -17.14633 -17.14619 0.114E-01 10.42 40 0.00014 188.8 -17.14722 -17.14633 -17.14619 0.116E-01 10.42 41 0.00014 193.8 -17.14725 -17.14633 -17.14619 0.117E-01 10.43 42 0.00014 199.1 -17.14728 -17.14633 -17.14619 0.119E-01 10.42 43 0.00014 204.5 -17.14731 -17.14633 -17.14619 0.120E-01 10.42 44 0.00015 209.8 -17.14733 -17.14634 -17.14619 0.121E-01 10.42 45 0.00015 214.8 -17.14736 -17.14634 -17.14619 0.123E-01 10.42 46 0.00015 219.3 -17.14738 -17.14634 -17.14619 0.124E-01 10.42 47 0.00015 223.3 -17.14740 -17.14634 -17.14619 0.125E-01 10.42 48 0.00015 226.5 -17.14741 -17.14634 -17.14619 0.125E-01 10.42 49 0.00015 228.8 -17.14742 -17.14634 -17.14619 0.126E-01 10.42 50 0.00015 230.1 -17.14743 -17.14634 -17.14619 0.127E-01 10.42 51 0.00015 230.4 -17.14743 -17.14634 -17.14619 0.128E-01 10.42 52 0.00015 229.6 -17.14743 -17.14634 -17.14619 0.128E-01 10.41 53 0.00015 227.5 -17.14742 -17.14634 -17.14619 0.128E-01 10.42 54 0.00015 224.3 -17.14741 -17.14634 -17.14619 0.129E-01 10.41 55 0.00015 219.9 -17.14738 -17.14634 -17.14619 0.129E-01 10.42 56 0.00015 214.3 -17.14736 -17.14634 -17.14619 0.129E-01 10.41 57 0.00015 207.7 -17.14732 -17.14634 -17.14619 0.130E-01 10.42 58 0.00015 200.2 -17.14729 -17.14633 -17.14619 0.130E-01 10.41 59 0.00014 191.7 -17.14724 -17.14633 -17.14619 0.130E-01 10.41 60 0.00014 182.5 -17.14720 -17.14633 -17.14619 0.129E-01 10.41 61 0.00013 172.8 -17.14715 -17.14632 -17.14619 0.129E-01 10.41 62 0.00013 162.8 -17.14709 -17.14632 -17.14619 0.129E-01 10.41 63 0.00012 152.4 -17.14704 -17.14631 -17.14619 0.128E-01 10.41 64 0.00012 142.1 -17.14698 -17.14631 -17.14619 0.128E-01 10.41 65 0.00011 131.9 -17.14693 -17.14630 -17.14619 0.127E-01 10.41 66 0.00010 122.2 -17.14687 -17.14629 -17.14619 0.126E-01 10.40 67 0.00010 113.0 -17.14682 -17.14629 -17.14619 0.125E-01 10.41 68 0.00010 104.7 -17.14678 -17.14628 -17.14619 0.124E-01 10.41 69 0.00009 97.6 -17.14675 -17.14628 -17.14619 0.122E-01 10.41 70 0.00009 91.7 -17.14672 -17.14628 -17.14619 0.121E-01 10.40 71 0.00009 87.5 -17.14670 -17.14628 -17.14619 0.119E-01 10.41 72 0.00009 85.2 -17.14668 -17.14628 -17.14619 0.117E-01 10.41 73 0.00009 84.8 -17.14668 -17.14628 -17.14619 0.115E-01 10.40 74 0.00009 86.6 -17.14669 -17.14628 -17.14619 0.112E-01 10.41 75 0.00009 90.7 -17.14671 -17.14628 -17.14619 0.109E-01 10.40 76 0.00009 97.0 -17.14674 -17.14628 -17.14619 0.107E-01 10.40 77 0.00009 105.7 -17.14678 -17.14628 -17.14619 0.104E-01 10.41 78 0.00010 116.6 -17.14684 -17.14628 -17.14619 0.100E-01 10.40 79 0.00010 129.8 -17.14690 -17.14629 -17.14619 0.970E-02 10.40 80 0.00010 145.1 -17.14698 -17.14629 -17.14619 0.934E-02 10.41 81 0.00010 162.3 -17.14706 -17.14629 -17.14619 0.896E-02 10.40 82 0.00011 181.4 -17.14716 -17.14630 -17.14619 0.858E-02 10.40 83 0.00011 202.0 -17.14726 -17.14630 -17.14619 0.818E-02 10.40 84 0.00012 224.0 -17.14737 -17.14631 -17.14619 0.777E-02 10.41 85 0.00013 247.1 -17.14749 -17.14631 -17.14619 0.736E-02 10.40 86 0.00013 271.1 -17.14761 -17.14632 -17.14619 0.693E-02 10.40 87 0.00014 295.7 -17.14773 -17.14633 -17.14619 0.651E-02 10.41 88 0.00015 320.5 -17.14786 -17.14634 -17.14619 0.609E-02 10.40 89 0.00016 345.4 -17.14799 -17.14635 -17.14619 0.566E-02 10.40 90 0.00017 370.1 -17.14811 -17.14636 -17.14619 0.525E-02 10.40 91 0.00018 394.2 -17.14824 -17.14637 -17.14619 0.484E-02 10.40 92 0.00019 417.5 -17.14836 -17.14638 -17.14619 0.443E-02 10.40 93 0.00020 439.9 -17.14848 -17.14639 -17.14619 0.404E-02 10.40 94 0.00021 461.0 -17.14859 -17.14640 -17.14619 0.367E-02 10.40 95 0.00022 480.8 -17.14869 -17.14641 -17.14619 0.331E-02 10.40 96 0.00022 498.9 -17.14878 -17.14641 -17.14619 0.296E-02 10.40 97 0.00023 515.3 -17.14887 -17.14642 -17.14619 0.264E-02 10.40 98 0.00024 529.9 -17.14895 -17.14643 -17.14619 0.234E-02 10.39 99 0.00024 542.5 -17.14901 -17.14643 -17.14619 0.206E-02 10.40 100 0.00025 553.1 -17.14906 -17.14644 -17.14619 0.180E-02 10.39 101 0.00025 561.5 -17.14911 -17.14644 -17.14619 0.157E-02 10.39 102 0.00025 567.8 -17.14914 -17.14644 -17.14619 0.136E-02 10.40 103 0.00025 571.9 -17.14916 -17.14644 -17.14619 0.118E-02 10.40 104 0.00025 573.9 -17.14916 -17.14644 -17.14619 0.103E-02 10.40 105 0.00024 573.9 -17.14916 -17.14643 -17.14619 0.899E-03 10.39 106 0.00024 571.9 -17.14914 -17.14643 -17.14619 0.797E-03 10.40 107 0.00023 568.0 -17.14912 -17.14642 -17.14619 0.721E-03 10.40 108 0.00022 562.2 -17.14908 -17.14641 -17.14619 0.671E-03 10.39 109 0.00021 554.7 -17.14904 -17.14640 -17.14619 0.645E-03 10.40 110 0.00021 545.6 -17.14899 -17.14640 -17.14619 0.644E-03 10.40 111 0.00020 535.1 -17.14893 -17.14639 -17.14619 0.667E-03 10.40 112 0.00020 523.3 -17.14887 -17.14639 -17.14619 0.711E-03 10.40 113 0.00019 510.5 -17.14880 -17.14638 -17.14619 0.777E-03 10.39 114 0.00018 496.9 -17.14873 -17.14637 -17.14619 0.862E-03 10.40 115 0.00018 482.5 -17.14866 -17.14637 -17.14619 0.966E-03 10.40 116 0.00017 467.7 -17.14858 -17.14636 -17.14619 0.109E-02 10.39 117 0.00017 452.6 -17.14851 -17.14636 -17.14619 0.122E-02 10.40 118 0.00016 437.4 -17.14843 -17.14635 -17.14619 0.137E-02 10.40 119 0.00016 422.4 -17.14835 -17.14635 -17.14619 0.154E-02 10.40 120 0.00016 407.6 -17.14828 -17.14634 -17.14619 0.171E-02 10.40 121 0.00015 393.3 -17.14821 -17.14634 -17.14619 0.189E-02 10.39 122 0.00015 379.6 -17.14814 -17.14634 -17.14619 0.209E-02 10.40 123 0.00014 366.6 -17.14807 -17.14633 -17.14619 0.229E-02 10.40 124 0.00014 354.4 -17.14801 -17.14633 -17.14619 0.249E-02 10.40 125 0.00014 343.2 -17.14796 -17.14633 -17.14619 0.270E-02 10.40 126 0.00013 333.1 -17.14791 -17.14632 -17.14619 0.292E-02 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0.00013 192.2 -17.14723 -17.14632 -17.14619 0.141E-01 10.39 1829 0.00013 183.5 -17.14719 -17.14632 -17.14619 0.143E-01 10.39 1830 0.00013 174.0 -17.14714 -17.14632 -17.14619 0.145E-01 10.39 1831 0.00012 163.9 -17.14709 -17.14631 -17.14619 0.147E-01 10.39 1832 0.00012 153.3 -17.14704 -17.14631 -17.14619 0.148E-01 10.39 1833 0.00012 142.5 -17.14698 -17.14631 -17.14619 0.150E-01 10.39 1834 0.00011 131.7 -17.14693 -17.14630 -17.14619 0.151E-01 10.40 1835 0.00011 121.0 -17.14688 -17.14630 -17.14619 0.152E-01 10.39 1836 0.00011 110.6 -17.14683 -17.14630 -17.14619 0.153E-01 10.39 1837 0.00011 100.7 -17.14678 -17.14630 -17.14619 0.154E-01 10.40 1838 0.00011 91.2 -17.14673 -17.14630 -17.14619 0.154E-01 10.39 1839 0.00010 82.5 -17.14668 -17.14629 -17.14619 0.155E-01 10.40 1840 0.00010 74.7 -17.14664 -17.14629 -17.14619 0.155E-01 10.39 1841 0.00009 67.9 -17.14661 -17.14628 -17.14619 0.154E-01 10.40 1842 0.00009 62.3 -17.14658 -17.14628 -17.14619 0.154E-01 10.40 1843 0.00009 57.9 -17.14655 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10.40 1859 0.00011 203.9 -17.14727 -17.14630 -17.14619 0.105E-01 10.40 1860 0.00011 224.9 -17.14737 -17.14630 -17.14619 0.999E-02 10.39 1861 0.00012 246.6 -17.14748 -17.14631 -17.14619 0.950E-02 10.40 1862 0.00012 268.8 -17.14759 -17.14631 -17.14619 0.901E-02 10.40 1863 0.00013 291.2 -17.14770 -17.14632 -17.14619 0.851E-02 10.39 1864 0.00013 313.8 -17.14781 -17.14632 -17.14619 0.800E-02 10.39 1865 0.00014 336.4 -17.14793 -17.14633 -17.14619 0.750E-02 10.39 1866 0.00015 358.9 -17.14804 -17.14634 -17.14619 0.700E-02 10.40 1867 0.00016 381.1 -17.14816 -17.14635 -17.14619 0.651E-02 10.39 1868 0.00016 402.9 -17.14827 -17.14635 -17.14619 0.602E-02 10.39 1869 0.00017 424.1 -17.14837 -17.14636 -17.14619 0.554E-02 10.39 1870 0.00017 444.5 -17.14847 -17.14636 -17.14619 0.508E-02 10.39 1871 0.00017 463.9 -17.14857 -17.14636 -17.14619 0.463E-02 10.40 1872 0.00018 482.1 -17.14866 -17.14637 -17.14619 0.419E-02 10.40 1873 0.00018 498.8 -17.14874 -17.14637 -17.14619 0.378E-02 10.39 1874 0.00019 513.9 -17.14882 -17.14638 -17.14619 0.338E-02 10.40 1875 0.00019 527.3 -17.14888 -17.14638 -17.14619 0.301E-02 10.39 1876 0.00019 538.9 -17.14894 -17.14638 -17.14619 0.266E-02 10.40 1877 0.00019 548.7 -17.14899 -17.14638 -17.14619 0.234E-02 10.39 1878 0.00020 556.8 -17.14903 -17.14639 -17.14619 0.204E-02 10.40 1879 0.00020 563.2 -17.14906 -17.14639 -17.14619 0.177E-02 10.40 1880 0.00020 567.9 -17.14909 -17.14639 -17.14619 0.152E-02 10.39 1881 0.00020 570.9 -17.14910 -17.14639 -17.14619 0.131E-02 10.40 1882 0.00020 572.2 -17.14910 -17.14639 -17.14619 0.112E-02 10.40 1883 0.00019 571.9 -17.14910 -17.14638 -17.14619 0.959E-03 10.39 1884 0.00019 569.9 -17.14909 -17.14638 -17.14619 0.829E-03 10.40 1885 0.00019 566.4 -17.14907 -17.14638 -17.14619 0.726E-03 10.39 1886 0.00018 561.4 -17.14904 -17.14637 -17.14619 0.652E-03 10.39 1887 0.00018 555.2 -17.14901 -17.14637 -17.14619 0.605E-03 10.40 1888 0.00018 547.7 -17.14897 -17.14637 -17.14619 0.584E-03 10.39 1889 0.00017 539.3 -17.14892 -17.14636 -17.14619 0.589E-03 10.39 1890 0.00017 530.1 -17.14888 -17.14636 -17.14619 0.619E-03 10.40 1891 0.00017 520.2 -17.14883 -17.14636 -17.14619 0.672E-03 10.39 1892 0.00017 509.9 -17.14878 -17.14636 -17.14619 0.748E-03 10.39 1893 0.00017 499.5 -17.14873 -17.14636 -17.14619 0.844E-03 10.40 1894 0.00017 489.3 -17.14868 -17.14636 -17.14619 0.960E-03 10.39 1895 0.00016 479.5 -17.14863 -17.14635 -17.14619 0.109E-02 10.40 1896 0.00015 470.0 -17.14857 -17.14634 -17.14619 0.125E-02 10.40 1897 0.00015 460.9 -17.14853 -17.14634 -17.14619 0.141E-02 10.40 1898 0.00015 452.2 -17.14848 -17.14634 -17.14619 0.160E-02 10.39 1899 0.00015 443.8 -17.14845 -17.14634 -17.14619 0.180E-02 10.40 1900 0.00015 435.8 -17.14841 -17.14634 -17.14619 0.201E-02 10.40 1901 0.00015 428.2 -17.14837 -17.14634 -17.14619 0.223E-02 10.40 1902 0.00015 421.1 -17.14834 -17.14634 -17.14619 0.246E-02 10.40 1903 0.00015 414.8 -17.14831 -17.14634 -17.14619 0.271E-02 10.40 1904 0.00015 409.3 -17.14828 -17.14634 -17.14619 0.296E-02 10.39 1905 0.00015 404.6 -17.14826 -17.14634 -17.14619 0.322E-02 10.40 1906 0.00015 400.7 -17.14824 -17.14634 -17.14619 0.350E-02 10.40 1907 0.00015 397.4 -17.14823 -17.14634 -17.14619 0.377E-02 10.39 1908 0.00015 394.5 -17.14822 -17.14634 -17.14619 0.406E-02 10.41 1909 0.00016 391.8 -17.14821 -17.14634 -17.14619 0.435E-02 10.40 1910 0.00016 389.2 -17.14820 -17.14635 -17.14619 0.465E-02 10.39 1911 0.00016 386.5 -17.14819 -17.14635 -17.14619 0.496E-02 10.40 1912 0.00017 383.6 -17.14818 -17.14636 -17.14619 0.527E-02 10.40 1913 0.00017 380.5 -17.14817 -17.14636 -17.14619 0.559E-02 10.39 1914 0.00017 377.3 -17.14816 -17.14636 -17.14619 0.592E-02 10.40 1915 0.00018 373.8 -17.14814 -17.14637 -17.14619 0.625E-02 10.40 1916 0.00018 370.0 -17.14813 -17.14637 -17.14619 0.659E-02 10.40 1917 0.00018 365.6 -17.14811 -17.14637 -17.14619 0.693E-02 10.40 1918 0.00018 360.6 -17.14808 -17.14637 -17.14619 0.728E-02 10.40 1919 0.00017 354.8 -17.14805 -17.14636 -17.14619 0.762E-02 10.40 1920 0.00017 348.1 -17.14801 -17.14636 -17.14619 0.798E-02 10.39 1921 0.00017 340.5 -17.14797 -17.14636 -17.14619 0.833E-02 10.40 1922 0.00016 331.9 -17.14793 -17.14635 -17.14619 0.869E-02 10.39 1923 0.00016 322.3 -17.14788 -17.14635 -17.14619 0.904E-02 10.39 1924 0.00016 311.7 -17.14783 -17.14635 -17.14619 0.940E-02 10.39 1925 0.00015 300.0 -17.14777 -17.14634 -17.14619 0.976E-02 10.40 1926 0.00015 287.4 -17.14771 -17.14634 -17.14619 0.101E-01 10.39 1927 0.00015 273.8 -17.14764 -17.14634 -17.14619 0.105E-01 10.40 1928 0.00015 259.3 -17.14757 -17.14634 -17.14619 0.108E-01 10.39 1929 0.00015 244.0 -17.14749 -17.14633 -17.14619 0.112E-01 10.40 1930 0.00014 228.0 -17.14742 -17.14633 -17.14619 0.115E-01 10.40 1931 0.00014 211.7 -17.14734 -17.14633 -17.14619 0.118E-01 10.40 1932 0.00014 195.1 -17.14726 -17.14633 -17.14619 0.121E-01 10.40 1933 0.00013 178.3 -17.14717 -17.14632 -17.14619 0.124E-01 10.40 1934 0.00013 161.6 -17.14708 -17.14632 -17.14619 0.127E-01 10.40 1935 0.00012 145.2 -17.14700 -17.14631 -17.14619 0.130E-01 10.40 1936 0.00012 129.0 -17.14692 -17.14631 -17.14619 0.133E-01 10.39 1937 0.00012 113.3 -17.14684 -17.14631 -17.14619 0.135E-01 10.40 1938 0.00011 98.1 -17.14677 -17.14630 -17.14619 0.137E-01 10.40 1939 0.00011 83.6 -17.14669 -17.14630 -17.14619 0.139E-01 10.39 1940 0.00010 70.0 -17.14663 -17.14629 -17.14619 0.141E-01 10.40 1941 0.00010 57.5 -17.14656 -17.14629 -17.14619 0.143E-01 10.40 1942 0.00010 46.1 -17.14651 -17.14629 -17.14619 0.144E-01 10.39 1943 0.00009 36.1 -17.14645 -17.14628 -17.14619 0.145E-01 10.40 1944 0.00009 27.5 -17.14641 -17.14628 -17.14619 0.146E-01 10.40 1945 0.00008 20.6 -17.14637 -17.14627 -17.14619 0.146E-01 10.40 1946 0.00008 15.4 -17.14634 -17.14627 -17.14619 0.147E-01 10.40 1947 0.00008 11.9 -17.14632 -17.14627 -17.14619 0.147E-01 10.39 1948 0.00008 10.2 -17.14631 -17.14627 -17.14619 0.146E-01 10.41 1949 0.00008 10.2 -17.14631 -17.14627 -17.14619 0.145E-01 10.39 1950 0.00008 12.0 -17.14632 -17.14626 -17.14619 0.145E-01 10.40 1951 0.00007 15.5 -17.14634 -17.14626 -17.14619 0.143E-01 10.40 1952 0.00007 20.7 -17.14636 -17.14626 -17.14619 0.142E-01 10.39 1953 0.00007 27.6 -17.14639 -17.14626 -17.14619 0.140E-01 10.40 1954 0.00008 36.1 -17.14644 -17.14626 -17.14619 0.138E-01 10.40 1955 0.00008 46.3 -17.14649 -17.14627 -17.14619 0.135E-01 10.39 1956 0.00009 58.2 -17.14656 -17.14628 -17.14619 0.133E-01 10.40 1957 0.00010 71.5 -17.14663 -17.14629 -17.14619 0.130E-01 10.39 1958 0.00011 86.4 -17.14671 -17.14630 -17.14619 0.127E-01 10.40 1959 0.00011 102.6 -17.14679 -17.14630 -17.14619 0.124E-01 10.40 1960 0.00012 120.2 -17.14688 -17.14631 -17.14619 0.120E-01 10.39 1961 0.00012 138.8 -17.14697 -17.14631 -17.14619 0.116E-01 10.40 1962 0.00013 158.5 -17.14707 -17.14632 -17.14619 0.113E-01 10.39 1963 0.00013 178.9 -17.14717 -17.14632 -17.14619 0.109E-01 10.40 1964 0.00014 199.9 -17.14728 -17.14633 -17.14619 0.105E-01 10.39 1965 0.00015 221.5 -17.14739 -17.14634 -17.14619 0.100E-01 10.39 1966 0.00015 243.3 -17.14750 -17.14634 -17.14619 0.960E-02 10.40 1967 0.00016 265.4 -17.14761 -17.14635 -17.14619 0.916E-02 10.39 1968 0.00016 287.6 -17.14772 -17.14635 -17.14619 0.872E-02 10.39 1969 0.00017 309.7 -17.14783 -17.14636 -17.14619 0.828E-02 10.40 1970 0.00017 331.5 -17.14793 -17.14636 -17.14619 0.783E-02 10.39 1971 0.00017 353.0 -17.14804 -17.14636 -17.14619 0.739E-02 10.40 1972 0.00017 373.8 -17.14814 -17.14636 -17.14619 0.695E-02 10.40 1973 0.00018 393.8 -17.14824 -17.14637 -17.14619 0.652E-02 10.40 1974 0.00018 412.8 -17.14833 -17.14637 -17.14619 0.610E-02 10.39 1975 0.00018 430.5 -17.14841 -17.14637 -17.14619 0.568E-02 10.40 1976 0.00018 446.8 -17.14849 -17.14637 -17.14619 0.528E-02 10.40 1977 0.00018 461.5 -17.14856 -17.14637 -17.14619 0.489E-02 10.40 1978 0.00018 474.5 -17.14863 -17.14637 -17.14619 0.451E-02 10.40 1979 0.00019 485.7 -17.14868 -17.14638 -17.14619 0.416E-02 10.40 1980 0.00019 495.2 -17.14873 -17.14638 -17.14619 0.381E-02 10.40 1981 0.00019 503.0 -17.14877 -17.14638 -17.14619 0.349E-02 10.40 1982 0.00019 509.2 -17.14880 -17.14638 -17.14619 0.318E-02 10.40 1983 0.00019 513.9 -17.14882 -17.14638 -17.14619 0.289E-02 10.40 1984 0.00019 517.2 -17.14884 -17.14638 -17.14619 0.263E-02 10.40 1985 0.00019 519.2 -17.14885 -17.14638 -17.14619 0.238E-02 10.39 1986 0.00019 520.0 -17.14885 -17.14638 -17.14619 0.215E-02 10.40 1987 0.00020 519.6 -17.14885 -17.14639 -17.14619 0.195E-02 10.40 1988 0.00020 518.2 -17.14885 -17.14639 -17.14619 0.176E-02 10.39 1989 0.00020 515.9 -17.14884 -17.14639 -17.14619 0.159E-02 10.40 1990 0.00019 512.8 -17.14882 -17.14638 -17.14619 0.145E-02 10.40 1991 0.00019 509.2 -17.14880 -17.14638 -17.14619 0.132E-02 10.40 1992 0.00018 505.1 -17.14877 -17.14637 -17.14619 0.121E-02 10.40 1993 0.00018 500.7 -17.14875 -17.14637 -17.14619 0.112E-02 10.39 1994 0.00018 496.0 -17.14872 -17.14637 -17.14619 0.105E-02 10.40 1995 0.00018 491.2 -17.14870 -17.14637 -17.14619 0.998E-03 10.39 1996 0.00017 486.5 -17.14867 -17.14636 -17.14619 0.961E-03 10.40 1997 0.00017 481.9 -17.14865 -17.14636 -17.14619 0.942E-03 10.39 1998 0.00017 477.7 -17.14863 -17.14636 -17.14619 0.939E-03 10.40 1999 0.00017 474.1 -17.14861 -17.14635 -17.14619 0.953E-03 10.40 2000 0.00016 471.1 -17.14859 -17.14635 -17.14619 0.983E-03 10.39 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 2001 0.00016 468.7 -17.14857 -17.14635 -17.14619 0.103E-02 10.40 2002 0.00015 467.0 -17.14856 -17.14634 -17.14619 0.109E-02 10.39 2003 0.00015 465.9 -17.14855 -17.14634 -17.14619 0.117E-02 10.40 2004 0.00015 465.2 -17.14854 -17.14633 -17.14619 0.126E-02 10.39 2005 0.00014 464.8 -17.14854 -17.14633 -17.14619 0.137E-02 10.40 2006 0.00014 464.7 -17.14854 -17.14633 -17.14619 0.150E-02 10.39 2007 0.00014 464.8 -17.14854 -17.14633 -17.14619 0.164E-02 10.40 2008 0.00014 464.9 -17.14854 -17.14633 -17.14619 0.180E-02 10.39 2009 0.00014 465.1 -17.14854 -17.14633 -17.14619 0.197E-02 10.40 2010 0.00015 465.4 -17.14855 -17.14634 -17.14619 0.217E-02 10.40 2011 0.00015 465.7 -17.14855 -17.14634 -17.14619 0.238E-02 10.40 2012 0.00016 465.8 -17.14856 -17.14635 -17.14619 0.260E-02 10.40 2013 0.00016 465.6 -17.14856 -17.14635 -17.14619 0.284E-02 10.40 2014 0.00017 464.9 -17.14857 -17.14636 -17.14619 0.310E-02 10.40 2015 0.00017 463.6 -17.14857 -17.14636 -17.14619 0.338E-02 10.39 2016 0.00018 461.7 -17.14856 -17.14637 -17.14619 0.368E-02 10.40 2017 0.00018 458.9 -17.14855 -17.14637 -17.14619 0.399E-02 10.40 2018 0.00019 455.2 -17.14854 -17.14638 -17.14619 0.432E-02 10.40 2019 0.00019 450.7 -17.14852 -17.14638 -17.14619 0.467E-02 10.39 2020 0.00019 445.3 -17.14849 -17.14638 -17.14619 0.503E-02 10.40 2021 0.00019 438.9 -17.14846 -17.14638 -17.14619 0.541E-02 10.40 2022 0.00018 431.6 -17.14842 -17.14637 -17.14619 0.580E-02 10.40 2023 0.00018 423.1 -17.14838 -17.14637 -17.14619 0.621E-02 10.39 2024 0.00017 413.5 -17.14833 -17.14636 -17.14619 0.663E-02 10.40 2025 0.00017 402.5 -17.14827 -17.14636 -17.14619 0.707E-02 10.39 2026 0.00017 390.2 -17.14821 -17.14635 -17.14619 0.751E-02 10.40 2027 0.00016 376.4 -17.14814 -17.14635 -17.14619 0.797E-02 10.39 2028 0.00016 361.4 -17.14806 -17.14635 -17.14619 0.843E-02 10.40 2029 0.00015 345.2 -17.14798 -17.14634 -17.14619 0.890E-02 10.40 2030 0.00014 328.0 -17.14789 -17.14633 -17.14619 0.938E-02 10.39 2031 0.00014 309.9 -17.14780 -17.14633 -17.14619 0.986E-02 10.39 2032 0.00014 291.0 -17.14771 -17.14633 -17.14619 0.103E-01 10.40 2033 0.00014 271.6 -17.14761 -17.14632 -17.14619 0.108E-01 10.40 2034 0.00013 251.9 -17.14752 -17.14632 -17.14619 0.113E-01 10.39 2035 0.00013 232.0 -17.14742 -17.14632 -17.14619 0.117E-01 10.40 2036 0.00012 212.0 -17.14732 -17.14631 -17.14619 0.122E-01 10.40 2037 0.00012 192.2 -17.14722 -17.14631 -17.14619 0.127E-01 10.40 2038 0.00011 172.6 -17.14712 -17.14630 -17.14619 0.131E-01 10.39 2039 0.00011 153.3 -17.14702 -17.14629 -17.14619 0.135E-01 10.40 2040 0.00010 134.6 -17.14693 -17.14629 -17.14619 0.139E-01 10.40 2041 0.00010 116.4 -17.14684 -17.14628 -17.14619 0.143E-01 10.39 2042 0.00009 99.1 -17.14675 -17.14628 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-17.14713 -17.14633 -17.14619 0.125E-01 10.40 9809 0.00014 174.8 -17.14716 -17.14633 -17.14619 0.126E-01 10.40 9810 0.00014 180.0 -17.14719 -17.14633 -17.14619 0.128E-01 10.39 9811 0.00015 184.9 -17.14722 -17.14634 -17.14619 0.129E-01 10.40 9812 0.00015 189.2 -17.14724 -17.14634 -17.14619 0.131E-01 10.39 9813 0.00015 192.9 -17.14726 -17.14634 -17.14619 0.132E-01 10.40 9814 0.00015 196.0 -17.14727 -17.14634 -17.14619 0.133E-01 10.39 9815 0.00015 198.2 -17.14728 -17.14634 -17.14619 0.134E-01 10.40 9816 0.00015 199.6 -17.14729 -17.14634 -17.14619 0.135E-01 10.39 9817 0.00015 200.1 -17.14729 -17.14634 -17.14619 0.136E-01 10.39 9818 0.00014 199.7 -17.14728 -17.14633 -17.14619 0.137E-01 10.41 9819 0.00014 198.5 -17.14728 -17.14633 -17.14619 0.137E-01 10.38 9820 0.00014 196.4 -17.14727 -17.14633 -17.14619 0.138E-01 10.39 9821 0.00014 193.6 -17.14725 -17.14633 -17.14619 0.138E-01 10.41 9822 0.00014 189.9 -17.14723 -17.14633 -17.14619 0.139E-01 10.40 9823 0.00014 185.5 -17.14721 -17.14633 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9839 0.00010 125.5 -17.14689 -17.14629 -17.14619 0.120E-01 10.40 9840 0.00010 129.7 -17.14691 -17.14629 -17.14619 0.117E-01 10.40 9841 0.00010 135.5 -17.14693 -17.14629 -17.14619 0.114E-01 10.40 9842 0.00010 142.9 -17.14697 -17.14629 -17.14619 0.111E-01 10.39 9843 0.00010 151.8 -17.14701 -17.14629 -17.14619 0.107E-01 10.40 9844 0.00010 162.3 -17.14706 -17.14629 -17.14619 0.103E-01 10.39 9845 0.00010 174.3 -17.14712 -17.14629 -17.14619 0.995E-02 10.39 9846 0.00010 187.8 -17.14719 -17.14629 -17.14619 0.955E-02 10.40 9847 0.00011 202.9 -17.14726 -17.14630 -17.14619 0.913E-02 10.39 9848 0.00011 219.4 -17.14734 -17.14630 -17.14619 0.870E-02 10.41 9849 0.00011 237.2 -17.14743 -17.14630 -17.14619 0.826E-02 10.40 9850 0.00012 256.1 -17.14752 -17.14630 -17.14619 0.781E-02 10.39 9851 0.00012 275.9 -17.14762 -17.14631 -17.14619 0.736E-02 10.40 9852 0.00012 296.5 -17.14772 -17.14631 -17.14619 0.690E-02 10.40 9853 0.00012 317.5 -17.14782 -17.14631 -17.14619 0.643E-02 10.39 9854 0.00013 338.9 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9885 0.00016 479.4 -17.14862 -17.14635 -17.14619 0.170E-02 10.40 9886 0.00015 462.9 -17.14854 -17.14634 -17.14619 0.198E-02 10.39 9887 0.00015 446.3 -17.14846 -17.14634 -17.14619 0.228E-02 10.40 9888 0.00015 429.6 -17.14838 -17.14633 -17.14619 0.259E-02 10.39 9889 0.00014 413.1 -17.14829 -17.14633 -17.14619 0.292E-02 10.40 9890 0.00014 396.9 -17.14822 -17.14633 -17.14619 0.325E-02 10.41 9891 0.00014 381.4 -17.14814 -17.14633 -17.14619 0.359E-02 10.39 9892 0.00014 366.7 -17.14807 -17.14633 -17.14619 0.394E-02 10.40 9893 0.00014 352.9 -17.14801 -17.14633 -17.14619 0.429E-02 10.40 9894 0.00014 340.4 -17.14794 -17.14633 -17.14619 0.465E-02 10.40 9895 0.00014 329.1 -17.14789 -17.14632 -17.14619 0.501E-02 10.40 9896 0.00013 319.1 -17.14784 -17.14632 -17.14619 0.537E-02 10.41 9897 0.00013 310.3 -17.14779 -17.14632 -17.14619 0.572E-02 10.39 9898 0.00013 302.5 -17.14775 -17.14632 -17.14619 0.608E-02 10.40 9899 0.00013 295.8 -17.14772 -17.14632 -17.14619 0.643E-02 10.39 9900 0.00013 289.9 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9931 0.00011 95.1 -17.14675 -17.14630 -17.14619 0.139E-01 10.40 9932 0.00011 86.9 -17.14671 -17.14630 -17.14619 0.139E-01 10.39 9933 0.00010 79.5 -17.14667 -17.14629 -17.14619 0.139E-01 10.40 9934 0.00010 72.8 -17.14663 -17.14629 -17.14619 0.139E-01 10.39 9935 0.00009 67.1 -17.14660 -17.14628 -17.14619 0.139E-01 10.40 9936 0.00009 62.5 -17.14658 -17.14628 -17.14619 0.138E-01 10.39 9937 0.00009 59.1 -17.14656 -17.14628 -17.14619 0.137E-01 10.40 9938 0.00009 56.9 -17.14655 -17.14628 -17.14619 0.136E-01 10.39 9939 0.00008 56.2 -17.14654 -17.14627 -17.14619 0.134E-01 10.40 9940 0.00008 57.0 -17.14654 -17.14627 -17.14619 0.133E-01 10.39 9941 0.00008 59.5 -17.14655 -17.14627 -17.14619 0.131E-01 10.41 9942 0.00008 63.5 -17.14657 -17.14627 -17.14619 0.128E-01 10.38 9943 0.00009 69.3 -17.14660 -17.14627 -17.14619 0.126E-01 10.41 9944 0.00009 76.6 -17.14664 -17.14628 -17.14619 0.123E-01 10.40 9945 0.00009 85.5 -17.14668 -17.14628 -17.14619 0.120E-01 10.39 9946 0.00009 95.8 -17.14673 -17.14628 -17.14619 0.117E-01 10.40 9947 0.00009 107.7 -17.14679 -17.14628 -17.14619 0.114E-01 10.40 9948 0.00010 121.0 -17.14686 -17.14629 -17.14619 0.110E-01 10.39 9949 0.00011 135.7 -17.14694 -17.14630 -17.14619 0.107E-01 10.39 9950 0.00011 151.8 -17.14702 -17.14630 -17.14619 0.103E-01 10.40 9951 0.00012 169.2 -17.14711 -17.14631 -17.14619 0.990E-02 10.40 9952 0.00012 188.0 -17.14721 -17.14631 -17.14619 0.948E-02 10.39 9953 0.00013 208.0 -17.14730 -17.14632 -17.14619 0.906E-02 10.41 9954 0.00013 229.1 -17.14741 -17.14632 -17.14619 0.863E-02 10.40 9955 0.00014 251.0 -17.14752 -17.14633 -17.14619 0.819E-02 10.40 9956 0.00014 273.6 -17.14763 -17.14633 -17.14619 0.774E-02 10.40 9957 0.00015 296.6 -17.14774 -17.14633 -17.14619 0.729E-02 10.40 9958 0.00015 319.7 -17.14786 -17.14634 -17.14619 0.683E-02 10.41 9959 0.00015 342.7 -17.14797 -17.14634 -17.14619 0.638E-02 10.40 9960 0.00016 365.4 -17.14808 -17.14635 -17.14619 0.593E-02 10.39 9961 0.00016 387.6 -17.14819 -17.14635 -17.14619 0.549E-02 10.40 9962 0.00017 409.2 -17.14830 -17.14636 -17.14619 0.506E-02 10.40 9963 0.00018 430.2 -17.14841 -17.14637 -17.14619 0.463E-02 10.39 9964 0.00018 450.3 -17.14851 -17.14637 -17.14619 0.422E-02 10.40 9965 0.00019 469.5 -17.14861 -17.14638 -17.14619 0.382E-02 10.40 9966 0.00020 487.7 -17.14871 -17.14639 -17.14619 0.344E-02 10.39 9967 0.00020 504.6 -17.14879 -17.14639 -17.14619 0.308E-02 10.41 9968 0.00021 520.1 -17.14887 -17.14640 -17.14619 0.273E-02 10.38 9969 0.00021 534.0 -17.14893 -17.14640 -17.14619 0.241E-02 10.41 9970 0.00021 546.2 -17.14899 -17.14640 -17.14619 0.210E-02 10.39 9971 0.00021 556.7 -17.14904 -17.14640 -17.14619 0.182E-02 10.40 9972 0.00021 565.4 -17.14908 -17.14640 -17.14619 0.157E-02 10.39 9973 0.00021 572.2 -17.14912 -17.14640 -17.14619 0.134E-02 10.40 9974 0.00021 577.0 -17.14914 -17.14640 -17.14619 0.114E-02 10.40 9975 0.00021 579.9 -17.14915 -17.14640 -17.14619 0.961E-03 10.39 9976 0.00021 580.8 -17.14916 -17.14640 -17.14619 0.811E-03 10.40 9977 0.00021 580.0 -17.14916 -17.14640 -17.14619 0.687E-03 10.39 9978 0.00022 577.6 -17.14915 -17.14640 -17.14619 0.590E-03 10.40 9979 0.00021 573.7 -17.14913 -17.14640 -17.14619 0.520E-03 10.41 9980 0.00021 568.5 -17.14910 -17.14640 -17.14619 0.475E-03 10.38 9981 0.00021 562.0 -17.14907 -17.14640 -17.14619 0.456E-03 10.41 9982 0.00020 554.4 -17.14902 -17.14639 -17.14619 0.461E-03 10.40 9983 0.00020 545.7 -17.14898 -17.14639 -17.14619 0.490E-03 10.39 9984 0.00019 536.0 -17.14893 -17.14638 -17.14619 0.543E-03 10.40 9985 0.00019 525.6 -17.14888 -17.14638 -17.14619 0.617E-03 10.40 9986 0.00019 514.7 -17.14882 -17.14638 -17.14619 0.713E-03 10.40 9987 0.00019 503.4 -17.14877 -17.14637 -17.14619 0.828E-03 10.39 9988 0.00018 492.1 -17.14871 -17.14637 -17.14619 0.963E-03 10.40 9989 0.00017 480.9 -17.14865 -17.14636 -17.14619 0.111E-02 10.41 9990 0.00017 469.9 -17.14859 -17.14636 -17.14619 0.128E-02 10.40 9991 0.00016 459.3 -17.14853 -17.14635 -17.14619 0.147E-02 10.39 9992 0.00016 449.2 -17.14848 -17.14635 -17.14619 0.167E-02 10.40 9993 0.00015 439.5 -17.14843 -17.14634 -17.14619 0.188E-02 10.40 9994 0.00015 430.3 -17.14838 -17.14634 -17.14619 0.211E-02 10.40 9995 0.00014 421.6 -17.14834 -17.14633 -17.14619 0.235E-02 10.41 9996 0.00014 413.4 -17.14829 -17.14633 -17.14619 0.260E-02 10.39 9997 0.00014 405.6 -17.14826 -17.14633 -17.14619 0.287E-02 10.39 9998 0.00014 398.5 -17.14822 -17.14633 -17.14619 0.314E-02 10.40 9999 0.00014 392.1 -17.14819 -17.14633 -17.14619 0.342E-02 10.40 10000 0.00014 386.5 -17.14817 -17.14633 -17.14619 0.371E-02 10.39 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 CALCULATE WANNIER FUNCTION PROJECTED DOS RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * AVERAGED QUANTITIES * **************************************************************** MEAN VALUE +/- RMS DEVIATION [-^2]**(1/2) ELECTRON KINETIC ENERGY 0.147981E-03 0.385274E-04 IONIC TEMPERATURE 308.26 163.07 DENSITY FUNCTIONAL ENERGY -17.147802 0.809447E-03 CLASSICAL ENERGY -17.146337 0.389389E-04 CONSERVED ENERGY -17.146189 0.119209E-05 NOSE ENERGY ELECTRONS 0.000000 0.00000 NOSE ENERGY IONS 0.000000 0.00000 CONSTRAINTS ENERGY 0.000000 0.00000 ION DISPLACEMENT 0.726675E-02 0.470889E-02 CPU TIME 10.3959 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.499134 12.054084 12.499996 2 H 13.930691 13.144819 12.498258 3 H 11.009030 13.066303 12.501702 **************************************************************** **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 5.36793E-04 NORM = 4.08604E-05 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14816725 A.U. (K) KINETIC ENERGY = 12.92845415 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.33542587 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.89476070 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.24338178 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.71363552 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.21144927 A.U. GRADIENT CORRECTION ENERGY = -0.24983497 A.U. DIPOLE MOMENT X Y Z TOTAL -0.01919 0.69627 0.00000 0.69654 atomic units -0.04878 1.76976 -0.00001 1.77043 Debye **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 16479199 PSI 6097250 VR 6097250 XF 6097250 YF 6097250 RHOE 3048625 GK 1853811 RHOPS 1235874 SCG 1235874 VPS 1235874 ---------------------------------------------------------------- [PEAK NUMBER 83] PEAK MEMORY 50356114 = 402.8 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 50011 18255.48 18252.22 GCENER 10002 14607.78 14610.13 INVFFT 40008 14253.21 14254.85 OPEIGR 30003 9589.73 9590.30 S_INVFFT 40008 7959.39 7958.24 GRADEN 10002 5504.58 5508.49 FFT-G/S 120024 5471.70 5474.49 PHASE 90019 4302.17 4300.24 S_FWFFT 20004 4242.84 4240.37 XCENER 10002 4070.52 4071.13 VPSI 10002 3198.20 3198.13 RHOOFR 10002 3154.78 3154.57 VOFRHOT 10002 3010.59 3011.04 VOFRHOB 10002 2466.98 2468.14 EICALC 10002 1313.83 1314.22 DDIPO 10001 993.50 1134.92 ROTATE 50004 388.71 388.21 VELUPA 20000 234.16 233.14 OVLAP 30003 203.80 204.40 ---------------------------------------------------------------- TOTAL TIME 103221.97 103367.22 **************************************************************** CPU TIME : 28 HOURS 53 MINUTES 2.81 SECONDS ELAPSED TIME : 28 HOURS 58 MINUTES 25.30 SECONDS PROGRAM CPMD ENDED AT: Sat Jan 8 20:09:29 2005