PROGRAM CPMD STARTED AT: Fri Jan 7 13:06:01 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 7 2005 -- 11:52:21 *** THE INPUT FILE IS: 1-h2o-opt.inp THIS JOB RUNS ON: opt13 THE CURRENT DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single THE TEMPORARY DIRECTORY IS: /tmp_mnt/rubberbandman/akohlmey/webpage/myhome/cpmd-tutor/reference/10-h2o_single THE PROCESS ID IS: 27453 THE JOB WAS SUBMITTED BY: akohlmey ****************************************************************************** * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO * ****************************************************************************** * Optimize Geometry tightly (and implictely also the wavefunction). * * Prepare for 300K MD runs. * ****************************************************************************** OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 8000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 8001 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-08 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 5 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 30 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-06 GEOMETRY OPTIMIZATION BY LOW-MEMORY BFGS GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz INITIAL HESSIAN IS UNIT MATRIX 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 2440/ 71636 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 * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 38636 308935 72 1749 6961 2 1 1 38634 309002 72 1748 6964 2 1 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 14900/ 80508 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 25768/ 91376 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 38948/ 105320 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 86172/ 150796 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 91076/ 155624 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: 2.96 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 91596/ 170200 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 91728/ 272772 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 93556/ 278812 kBYTES *** ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.500000 12.438489 12.500000 2 H 14.200000 13.038489 12.500000 3 H 10.800000 12.938489 12.500000 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 6 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 O 12.500000 12.438489 12.500000 2 H 14.200000 13.038489 12.500000 3 H 10.800000 12.938489 12.500000 **************************************************************** CPU TIME FOR INITIALIZATION 7.72 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 3.066E-02 3.372E-03 -16.718174 -1.672E+01 5.17 2 1.897E-02 1.447E-03 -17.032290 -3.141E-01 5.20 3 9.299E-03 6.382E-04 -17.104676 -7.239E-02 5.22 4 3.164E-03 2.853E-04 -17.119821 -1.514E-02 5.25 5 1.840E-03 1.092E-04 -17.121874 -2.053E-03 5.27 6 1.033E-03 5.485E-05 -17.122357 -4.828E-04 5.28 7 6.234E-04 3.031E-05 -17.122481 -1.238E-04 5.28 8 4.120E-04 1.621E-05 -17.122530 -4.946E-05 5.29 9 2.017E-04 1.011E-05 -17.122543 -1.292E-05 5.29 10 1.786E-04 4.561E-06 -17.122549 -6.203E-06 5.29 11 9.425E-05 2.600E-06 -17.122550 -1.130E-06 5.29 12 5.939E-05 1.539E-06 -17.122551 -3.514E-07 5.29 13 2.168E-05 1.072E-06 -17.122551 -1.182E-07 5.29 14 9.196E-06 6.891E-07 -17.122551 -5.795E-08 5.28 15 4.171E-06 4.607E-07 -17.122551 -2.043E-08 5.29 16 1.783E-06 2.585E-07 -17.122551 -9.098E-09 5.29 17 1.051E-06 1.504E-07 -17.122551 -2.529E-09 5.28 18 1.224E-06 8.045E-08 -17.122551 -8.372E-10 5.29 19 1.332E-06 4.897E-08 -17.122551 2.057E-10 5.29 20 4.865E-07 3.009E-08 -17.122551 -6.951E-11 5.29 21 3.155E-07 1.883E-08 -17.122551 -5.002E-10 5.28 22 4.184E-05 4.300E-06 -17.122549 1.681E-06 5.30 23 1.717E-07 6.622E-09 -17.122551 -1.680E-06 5.29 24 1.184E-07 4.426E-09 -17.122551 -5.651E-10 5.28 25 2.075E-07 2.886E-08 -17.122551 -1.121E-10 5.29 26 2.423E-07 2.767E-08 -17.122551 3.580E-10 5.29 27 2.704E-07 3.144E-08 -17.122551 1.905E-10 5.29 28 3.674E-08 3.328E-09 -17.122551 -2.001E-10 5.29 29 4.153E-08 2.445E-09 -17.122551 2.658E-10 5.29 30 3.070E-08 2.449E-09 -17.122551 -3.537E-10 5.29 31 2.403E-08 2.412E-09 -17.122551 5.591E-10 5.29 32 2.220E-08 1.839E-09 -17.122551 -2.785E-11 5.37 33 2.346E-08 1.537E-09 -17.122551 -4.170E-10 5.37 34 2.285E-08 1.242E-09 -17.122551 1.042E-10 5.37 35 1.892E-08 1.405E-09 -17.122551 6.582E-10 5.37 36 1.806E-08 9.300E-10 -17.122551 9.874E-11 5.37 37 1.677E-08 9.091E-10 -17.122551 3.746E-11 5.36 38 1.630E-08 7.615E-10 -17.122551 1.404E-11 5.38 39 1.619E-08 7.597E-10 -17.122551 -9.244E-12 5.37 40 1.560E-08 7.223E-10 -17.122551 -1.230E-10 5.37 41 1.460E-08 8.980E-10 -17.122551 1.448E-10 5.37 42 1.374E-08 7.035E-10 -17.122551 -3.022E-11 5.37 43 1.218E-08 7.433E-10 -17.122551 -9.145E-12 5.37 44 1.081E-08 7.062E-10 -17.122551 1.373E-11 5.37 45 1.009E-08 7.411E-10 -17.122551 -1.485E-11 5.37 46 9.007E-09 6.933E-10 -17.122551 -2.343E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5000 12.4385 12.5000 -1.876E-02 6.543E-02 -6.887E-10 2 H 14.2000 13.0385 12.5000 9.592E-03 -2.924E-02 1.954E-10 3 H 10.8000 12.9385 12.5000 9.152E-03 -3.531E-02 -1.088E-10 **************************************************************** *** TOTAL STEP NR. 46 GEOMETRY STEP NR. 1 *** *** GNMAX= 6.542994E-02 ETOT= -17.122551 *** *** GNORM= 2.771002E-02 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 244.17 *** **************************************************************** ENTERING LIMITED MEMORY BFGS OPTIMIZER L-BFGS INPUT OPTIONS: NREM: 20 NTRUST: 0 NRESTT: 0 NTRSTR: 0 L-BFGS COMPILED-IN OPTIONS: STEP_INI_L: 0.50000000 STEP_MIN_L: 0.00001000 STEP_MAX_L: 0.50000000 STEP_BMB_L: 0.00000010 JUMP=0, INITIALIZING L-BFGS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0831301 PERFORMED STEP SIZE: 0.0831301 1 9.764E-03 2.941E-03 -16.970230 1.523E-01 5.22 2 9.922E-03 9.254E-04 -17.106902 -1.367E-01 5.22 3 1.987E-03 5.819E-04 -17.122874 -1.597E-02 5.25 4 1.089E-03 2.440E-04 -17.127521 -4.646E-03 5.26 5 7.605E-04 7.800E-05 -17.128459 -9.381E-04 5.28 6 4.771E-04 2.360E-05 -17.128579 -1.205E-04 5.29 7 2.226E-04 8.793E-06 -17.128594 -1.517E-05 5.28 8 1.207E-04 4.997E-06 -17.128597 -2.698E-06 5.29 9 8.093E-05 2.901E-06 -17.128598 -8.758E-07 5.29 10 5.286E-05 1.969E-06 -17.128598 -4.512E-07 5.29 11 2.831E-05 1.203E-06 -17.128599 -1.694E-07 5.29 12 1.152E-05 7.135E-07 -17.128599 -5.930E-08 5.29 13 6.143E-06 3.965E-07 -17.128599 -2.376E-08 5.29 14 4.274E-06 2.173E-07 -17.128599 -9.468E-09 5.29 15 2.572E-06 1.030E-07 -17.128599 -1.721E-09 5.29 16 2.312E-06 5.290E-08 -17.128599 -9.450E-10 5.29 17 1.475E-06 3.114E-08 -17.128599 -6.333E-11 5.29 18 6.916E-07 1.663E-08 -17.128599 3.876E-10 5.29 19 3.510E-07 8.696E-09 -17.128599 3.130E-10 5.29 20 2.879E-07 5.589E-09 -17.128599 2.116E-11 5.29 21 2.383E-07 4.275E-09 -17.128599 -3.119E-10 5.29 22 2.252E-07 3.839E-09 -17.128599 -3.580E-10 5.30 23 2.231E-07 5.462E-09 -17.128599 1.051E-10 5.28 24 2.075E-07 3.529E-09 -17.128599 3.670E-10 5.29 25 2.022E-07 3.369E-09 -17.128599 -2.593E-10 5.30 26 1.741E-07 3.448E-09 -17.128599 4.796E-10 5.28 27 1.572E-07 2.735E-09 -17.128599 4.493E-11 5.29 28 1.481E-07 2.781E-09 -17.128599 -6.581E-10 5.29 29 7.973E-08 7.460E-09 -17.128599 6.342E-12 5.28 30 1.290E-07 2.430E-09 -17.128599 -3.516E-10 5.29 31 1.215E-07 2.352E-09 -17.128599 9.398E-11 5.30 32 1.170E-07 2.050E-09 -17.128599 7.394E-11 5.28 33 1.056E-07 2.121E-09 -17.128599 5.580E-11 5.29 34 1.016E-07 1.696E-09 -17.128599 -1.186E-10 5.29 35 8.726E-08 2.561E-09 -17.128599 7.393E-10 5.29 36 8.650E-08 1.424E-09 -17.128599 -1.718E-10 5.29 37 7.788E-08 1.896E-09 -17.128599 -8.633E-11 5.29 38 6.699E-08 1.987E-09 -17.128599 5.761E-11 5.29 39 6.208E-08 1.371E-09 -17.128599 -8.075E-11 5.28 40 4.652E-08 2.678E-09 -17.128599 -1.921E-10 5.29 41 4.576E-08 1.977E-09 -17.128599 -9.912E-11 5.29 42 4.638E-08 1.866E-09 -17.128599 4.175E-10 5.29 43 4.595E-08 1.058E-09 -17.128599 2.370E-11 5.29 44 4.405E-08 1.190E-09 -17.128599 1.145E-10 5.29 45 4.095E-08 1.143E-09 -17.128599 -2.380E-12 5.29 46 3.928E-08 1.193E-09 -17.128599 1.990E-10 5.28 47 3.861E-08 9.741E-10 -17.128599 -1.021E-11 5.29 48 3.135E-08 1.750E-09 -17.128599 -6.167E-10 5.29 49 3.027E-08 1.808E-09 -17.128599 5.664E-11 5.29 50 3.263E-08 1.614E-09 -17.128599 3.982E-11 5.29 51 3.454E-08 1.332E-09 -17.128599 6.859E-11 5.29 52 3.330E-08 1.054E-09 -17.128599 -7.120E-11 5.29 53 3.006E-08 1.139E-09 -17.128599 -1.367E-10 5.29 54 2.836E-08 1.033E-09 -17.128599 2.189E-10 5.29 55 2.613E-08 1.037E-09 -17.128599 1.825E-11 5.36 56 2.468E-08 9.740E-10 -17.128599 -1.004E-10 5.37 57 2.449E-08 8.782E-10 -17.128599 -8.953E-12 5.37 58 2.190E-08 9.990E-10 -17.128599 3.395E-11 5.37 59 2.089E-08 1.040E-09 -17.128599 6.962E-11 5.37 60 2.044E-08 8.642E-10 -17.128599 -1.010E-11 5.36 61 1.964E-08 8.858E-10 -17.128599 -3.233E-11 5.37 62 1.711E-08 1.011E-09 -17.128599 -1.130E-10 5.37 63 1.598E-08 1.210E-09 -17.128599 1.127E-10 5.37 64 1.566E-08 8.878E-10 -17.128599 -9.615E-11 5.36 65 1.406E-08 9.948E-10 -17.128599 4.047E-11 5.37 66 1.205E-08 9.762E-10 -17.128599 7.223E-11 5.37 67 1.232E-08 9.176E-10 -17.128599 -6.549E-11 5.37 68 1.158E-08 7.228E-10 -17.128599 8.001E-11 5.37 69 1.238E-08 1.014E-09 -17.128599 -1.443E-10 5.36 70 1.139E-08 7.910E-10 -17.128599 6.633E-11 5.37 71 1.236E-08 9.185E-10 -17.128599 -1.274E-10 5.37 ODIIS| Insufficient progress; reset! 72 1.130E-08 8.393E-10 -17.128599 6.163E-11 5.29 73 1.280E-08 2.323E-09 -17.128599 -2.492E-10 5.31 74 6.551E-09 1.585E-09 -17.128599 5.774E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5188 12.3731 12.5000 7.541E-03 5.461E-02 5.742E-10 2 H 14.1904 13.0677 12.5000 1.143E-02 -2.904E-02 -1.708E-10 3 H 10.7908 12.9738 12.5000 -1.901E-02 -2.607E-02 2.840E-10 **************************************************************** *** TOTAL STEP NR. 120 GEOMETRY STEP NR. 2 *** *** GNMAX= 5.460890E-02 [6.54E-02] ETOT= -17.128599 *** *** GNORM= 2.369733E-02 DETOT= -6.048E-03 *** *** CNSTR= 0.000000E+00 TCPU= 392.60 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.122551 TO -17.128599 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.4986182 PERFORMED STEP SIZE: 0.4986182 1 1.082E-01 1.346E-02 -13.211212 3.917E+00 5.21 2 5.573E-02 4.787E-03 -15.815611 -2.604E+00 5.18 3 2.629E-02 3.445E-03 -16.655603 -8.400E-01 5.21 4 1.130E-02 2.520E-03 -16.907223 -2.516E-01 5.23 5 1.312E-02 1.695E-03 -17.025205 -1.180E-01 5.25 6 7.898E-03 1.092E-03 -17.082579 -5.737E-02 5.25 7 7.305E-03 4.098E-04 -17.119896 -3.732E-02 5.26 8 4.359E-03 3.075E-04 -17.124038 -4.143E-03 5.27 9 3.543E-03 1.845E-04 -17.128454 -4.416E-03 5.27 10 3.639E-03 1.065E-04 -17.131258 -2.804E-03 5.27 11 1.659E-03 6.218E-05 -17.131882 -6.237E-04 5.29 12 8.357E-04 3.195E-05 -17.132018 -1.360E-04 5.28 13 4.687E-04 1.636E-05 -17.132066 -4.762E-05 5.29 14 1.244E-04 9.922E-06 -17.132080 -1.413E-05 5.29 15 8.531E-05 4.156E-06 -17.132084 -4.368E-06 5.29 16 8.527E-05 2.531E-06 -17.132085 -6.258E-07 5.29 17 9.533E-05 1.515E-06 -17.132085 -2.623E-07 5.30 18 5.430E-05 9.775E-07 -17.132085 -9.890E-08 5.29 19 1.729E-05 6.627E-07 -17.132085 -5.267E-08 5.29 20 8.400E-06 5.121E-07 -17.132085 -2.169E-08 5.29 21 5.283E-06 3.622E-07 -17.132085 -1.732E-08 5.30 22 5.562E-06 2.431E-07 -17.132085 -1.037E-08 5.29 23 6.812E-06 1.626E-07 -17.132085 -3.749E-09 5.29 24 4.641E-06 1.155E-07 -17.132085 -1.856E-09 5.29 25 2.754E-06 7.100E-08 -17.132085 2.166E-10 5.29 26 7.863E-07 4.449E-08 -17.132085 -9.675E-10 5.29 27 5.387E-07 2.633E-08 -17.132085 2.413E-10 5.30 28 3.955E-07 1.435E-08 -17.132085 -4.287E-10 5.29 29 5.132E-07 2.261E-08 -17.132085 6.334E-10 5.29 30 6.117E-07 2.663E-08 -17.132085 3.234E-11 5.30 31 8.789E-07 4.089E-08 -17.132085 -1.077E-10 5.29 ODIIS| Insufficient progress; reset! 32 2.511E-07 2.356E-08 -17.132085 -5.403E-10 5.21 33 4.118E-07 1.501E-08 -17.132085 6.175E-10 5.23 34 1.683E-07 1.037E-08 -17.132085 -5.420E-10 5.25 35 7.866E-08 6.685E-09 -17.132085 1.190E-10 5.27 36 4.811E-08 3.989E-09 -17.132085 -5.618E-10 5.29 37 7.385E-08 9.050E-09 -17.132085 3.363E-10 5.29 38 8.573E-08 1.051E-08 -17.132085 7.352E-10 5.30 39 7.117E-07 7.805E-08 -17.132085 1.959E-10 5.29 40 3.676E-08 3.371E-09 -17.132085 -3.051E-10 5.29 41 2.289E-08 2.131E-09 -17.132085 2.438E-10 5.29 42 2.268E-08 1.990E-09 -17.132085 -6.239E-10 5.37 43 2.185E-08 1.761E-09 -17.132085 1.519E-10 5.38 44 2.195E-08 1.447E-09 -17.132085 1.309E-10 5.37 45 2.117E-08 1.471E-09 -17.132085 1.803E-10 5.37 46 2.031E-08 1.414E-09 -17.132085 2.184E-11 5.37 47 1.931E-08 1.317E-09 -17.132085 -2.209E-10 5.38 48 1.998E-08 1.165E-09 -17.132085 -8.959E-11 5.38 49 1.751E-08 1.444E-09 -17.132085 -5.031E-10 5.37 50 1.591E-08 1.764E-09 -17.132085 3.140E-10 5.37 51 1.508E-08 1.387E-09 -17.132085 7.481E-11 5.37 52 1.453E-08 1.078E-09 -17.132085 1.172E-10 5.37 53 1.417E-08 8.355E-10 -17.132085 7.928E-11 5.37 54 1.386E-08 9.294E-10 -17.132085 7.707E-11 5.38 55 1.361E-08 8.058E-10 -17.132085 -9.830E-11 5.37 56 1.345E-08 8.643E-10 -17.132085 7.587E-11 5.37 57 1.337E-08 8.110E-10 -17.132085 -4.887E-11 5.37 58 1.265E-08 8.656E-10 -17.132085 -3.877E-11 5.38 59 1.248E-08 9.640E-10 -17.132085 2.320E-11 5.37 60 1.200E-08 8.125E-10 -17.132085 -2.453E-11 5.37 61 1.119E-08 8.131E-10 -17.132085 6.518E-11 5.37 62 1.072E-08 7.631E-10 -17.132085 -2.039E-11 5.38 63 1.016E-08 8.705E-10 -17.132085 -9.834E-12 5.37 64 8.207E-09 1.118E-09 -17.132085 -8.091E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5387 11.9728 12.5000 8.476E-03 -7.460E-02 1.175E-09 2 H 14.1177 13.2655 12.5000 5.559E-02 3.636E-02 1.659E-10 3 H 10.8438 13.1759 12.5000 -6.505E-02 3.763E-02 -2.263E-10 **************************************************************** *** TOTAL STEP NR. 184 GEOMETRY STEP NR. 3 *** *** GNMAX= 7.459786E-02 [4.00E-01] ETOT= -17.132085 *** *** GNORM= 4.175992E-02 DETOT= -3.486E-03 *** *** CNSTR= 0.000000E+00 TCPU= 339.82 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.128599 TO -17.132085 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.2209940 PERFORMED STEP SIZE: 0.2209940 1 2.926E-02 6.909E-03 -16.206156 9.259E-01 5.21 2 2.257E-02 2.248E-03 -16.971380 -7.652E-01 5.21 3 7.629E-03 1.453E-03 -17.089081 -1.177E-01 5.24 4 7.013E-03 8.953E-04 -17.121782 -3.270E-02 5.25 5 3.841E-03 4.399E-04 -17.137286 -1.550E-02 5.27 6 3.723E-03 1.874E-04 -17.142320 -5.034E-03 5.27 7 2.132E-03 7.813E-05 -17.143772 -1.451E-03 5.27 8 1.340E-03 5.056E-05 -17.144060 -2.883E-04 5.29 9 1.251E-03 3.130E-05 -17.144227 -1.672E-04 5.29 10 8.185E-04 1.780E-05 -17.144305 -7.825E-05 5.29 11 3.672E-04 9.661E-06 -17.144327 -2.215E-05 5.29 12 1.693E-04 4.635E-06 -17.144330 -2.620E-06 5.29 13 1.401E-04 2.674E-06 -17.144331 -5.207E-07 5.29 14 1.979E-05 1.649E-06 -17.144331 -2.504E-07 5.29 15 1.222E-05 7.588E-07 -17.144331 -1.021E-07 5.29 16 7.334E-06 4.536E-07 -17.144331 -2.167E-08 5.29 17 8.078E-06 2.876E-07 -17.144331 -9.128E-09 5.29 18 6.213E-06 1.755E-07 -17.144331 -4.862E-09 5.30 19 4.107E-06 1.036E-07 -17.144331 -1.451E-09 5.29 20 1.650E-06 7.522E-08 -17.144331 -1.159E-09 5.29 21 1.464E-06 5.222E-08 -17.144331 5.115E-11 5.29 22 5.119E-07 3.421E-08 -17.144331 -4.944E-10 5.30 23 6.003E-07 1.824E-08 -17.144331 5.633E-10 5.29 24 1.328E-07 9.128E-09 -17.144331 -3.937E-10 5.29 25 3.040E-07 2.705E-08 -17.144331 5.081E-10 5.29 26 3.340E-07 2.771E-08 -17.144331 -1.093E-09 5.29 27 8.610E-08 8.584E-09 -17.144331 6.536E-10 5.29 28 7.350E-08 3.985E-09 -17.144331 -6.470E-10 5.29 29 8.992E-08 7.685E-09 -17.144331 4.871E-10 5.30 30 1.004E-07 8.198E-09 -17.144331 -4.846E-10 5.28 31 3.507E-07 5.398E-08 -17.144331 5.988E-10 5.30 ODIIS| Insufficient progress; reset! 32 7.562E-08 6.832E-09 -17.144331 -7.582E-10 5.21 33 4.731E-08 4.132E-09 -17.144331 6.945E-10 5.23 34 4.039E-08 3.187E-09 -17.144331 6.878E-10 5.25 35 3.326E-08 2.863E-09 -17.144331 -1.237E-09 5.27 36 3.071E-08 2.543E-09 -17.144331 6.926E-10 5.29 37 2.070E-08 2.602E-09 -17.144331 -5.314E-10 5.29 38 1.777E-08 2.875E-09 -17.144331 8.881E-11 5.37 39 1.405E-08 2.430E-09 -17.144331 -2.094E-10 5.37 40 1.529E-08 1.638E-09 -17.144331 7.892E-10 5.37 41 1.409E-08 1.685E-09 -17.144331 -4.840E-10 5.38 42 1.272E-08 1.319E-09 -17.144331 1.656E-10 5.37 43 1.197E-08 1.061E-09 -17.144331 3.268E-12 5.37 44 1.155E-08 8.143E-10 -17.144331 -2.293E-11 5.37 45 1.207E-08 8.779E-10 -17.144331 1.187E-10 5.37 46 1.260E-08 9.717E-10 -17.144331 -3.689E-11 5.37 47 1.203E-08 8.510E-10 -17.144331 -9.363E-11 5.37 48 9.022E-09 1.059E-09 -17.144331 -3.055E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5509 12.1463 12.5000 2.917E-02 9.195E-03 4.202E-09 2 H 14.0710 13.1751 12.5000 1.068E-02 -1.358E-02 -6.535E-10 3 H 10.8794 13.0922 12.5000 -4.060E-02 4.004E-03 8.601E-10 **************************************************************** *** TOTAL STEP NR. 232 GEOMETRY STEP NR. 4 *** *** GNMAX= 4.060250E-02 [1.73E-01] ETOT= -17.144331 *** *** GNORM= 1.794582E-02 DETOT= -1.225E-02 *** *** CNSTR= 0.000000E+00 TCPU= 254.35 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.132085 TO -17.144331 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0761249 PERFORMED STEP SIZE: 0.0761249 1 4.171E-03 1.324E-03 -17.115505 2.883E-02 5.22 2 3.425E-03 3.906E-04 -17.144133 -2.863E-02 5.23 3 6.509E-04 2.195E-04 -17.146321 -2.188E-03 5.25 4 8.211E-04 7.286E-05 -17.147007 -6.854E-04 5.26 5 3.210E-04 2.482E-05 -17.147105 -9.821E-05 5.29 6 1.903E-04 7.618E-06 -17.147120 -1.471E-05 5.29 7 9.562E-05 3.942E-06 -17.147121 -1.701E-06 5.30 8 6.011E-05 2.299E-06 -17.147122 -3.607E-07 5.29 9 3.299E-05 1.197E-06 -17.147122 -1.066E-07 5.29 10 2.101E-05 6.571E-07 -17.147122 -4.030E-08 5.29 11 9.226E-06 3.462E-07 -17.147122 -1.328E-08 5.29 12 3.151E-06 2.016E-07 -17.147122 -4.622E-09 5.30 13 2.323E-06 1.258E-07 -17.147122 -1.588E-09 5.29 14 2.186E-06 7.567E-08 -17.147122 -5.102E-10 5.30 15 1.248E-06 4.416E-08 -17.147122 2.109E-10 5.29 16 4.633E-07 2.368E-08 -17.147122 -6.677E-10 5.29 17 2.336E-07 1.277E-08 -17.147122 -1.588E-10 5.29 18 2.703E-07 1.361E-08 -17.147122 -1.546E-10 5.29 19 1.244E-06 3.365E-08 -17.147122 5.445E-10 5.29 20 4.178E-07 6.376E-08 -17.147122 -2.663E-10 5.29 21 1.037E-07 3.411E-09 -17.147122 -4.960E-10 5.29 22 6.372E-08 2.972E-09 -17.147122 5.326E-10 5.30 23 5.357E-08 2.455E-09 -17.147122 -2.867E-10 5.29 24 3.939E-08 2.311E-09 -17.147122 2.240E-10 5.29 25 3.129E-08 1.952E-09 -17.147122 5.664E-11 5.29 26 2.713E-08 1.411E-09 -17.147122 -1.343E-11 5.29 27 2.661E-08 1.167E-09 -17.147122 -1.607E-10 5.37 28 2.456E-08 1.418E-09 -17.147122 6.377E-12 5.37 29 2.583E-08 1.140E-09 -17.147122 -6.293E-11 5.37 30 2.196E-08 1.224E-09 -17.147122 -4.699E-11 5.37 31 1.967E-08 1.472E-09 -17.147122 -2.488E-11 5.38 32 1.594E-08 1.916E-09 -17.147122 -5.599E-11 5.37 33 1.504E-08 1.400E-09 -17.147122 -7.028E-11 5.37 34 1.451E-08 1.535E-09 -17.147122 -3.958E-11 5.37 35 9.942E-09 1.498E-09 -17.147122 -2.797E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5422 12.1165 12.5000 1.646E-02 8.080E-03 -4.132E-10 2 H 14.0301 13.1973 12.5000 8.575E-03 -9.064E-03 8.606E-11 3 H 10.9307 13.0985 12.5000 -2.589E-02 1.623E-03 -4.249E-11 **************************************************************** *** TOTAL STEP NR. 267 GEOMETRY STEP NR. 5 *** *** GNMAX= 2.588958E-02 [5.13E-02] ETOT= -17.147122 *** *** GNORM= 1.137632E-02 DETOT= -2.791E-03 *** *** CNSTR= 0.000000E+00 TCPU= 185.75 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.144331 TO -17.147122 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.1939678 PERFORMED STEP SIZE: 0.1939678 1 1.208E-02 3.713E-03 -16.900795 2.463E-01 5.22 2 1.148E-02 1.154E-03 -17.117617 -2.168E-01 5.24 3 2.039E-03 7.263E-04 -17.140018 -2.240E-02 5.24 4 1.771E-03 3.033E-04 -17.147503 -7.485E-03 5.27 5 1.071E-03 1.019E-04 -17.149053 -1.550E-03 5.28 6 8.823E-04 3.066E-05 -17.149283 -2.297E-04 5.29 7 4.451E-04 1.476E-05 -17.149313 -3.066E-05 5.29 8 2.174E-04 9.720E-06 -17.149320 -6.946E-06 5.29 9 1.695E-04 5.587E-06 -17.149323 -3.051E-06 5.29 10 1.061E-04 3.595E-06 -17.149325 -1.496E-06 5.29 11 5.568E-05 1.924E-06 -17.149325 -5.166E-07 5.29 12 2.245E-05 1.091E-06 -17.149325 -1.283E-07 5.29 13 9.321E-06 5.798E-07 -17.149326 -4.254E-08 5.29 14 6.986E-06 3.181E-07 -17.149326 -1.341E-08 5.29 15 3.557E-06 1.531E-07 -17.149326 -4.027E-09 5.29 16 3.205E-06 8.292E-08 -17.149326 -6.364E-10 5.29 17 2.393E-06 4.965E-08 -17.149326 -3.283E-10 5.29 18 1.462E-06 3.060E-08 -17.149326 -3.816E-10 5.30 19 7.095E-07 1.980E-08 -17.149326 5.791E-10 5.29 20 2.085E-07 1.300E-08 -17.149326 -5.140E-10 5.29 21 1.349E-07 8.676E-09 -17.149326 2.443E-10 5.29 22 1.139E-07 5.591E-09 -17.149326 2.225E-10 5.29 23 9.951E-08 4.077E-09 -17.149326 -5.924E-10 5.30 24 1.007E-07 4.422E-09 -17.149326 -1.036E-10 5.30 25 1.039E-07 6.336E-09 -17.149326 6.482E-10 5.29 26 1.048E-07 5.354E-09 -17.149326 -2.678E-10 5.29 27 1.305E-07 8.661E-09 -17.149326 -4.854E-10 5.29 28 3.319E-07 5.016E-08 -17.149326 1.141E-10 5.29 29 2.255E-07 5.200E-08 -17.149326 6.607E-10 5.30 30 5.142E-08 9.468E-09 -17.149326 -2.008E-10 5.29 31 8.262E-08 6.099E-09 -17.149326 -3.445E-11 5.29 32 2.277E-08 2.007E-09 -17.149326 1.579E-10 5.29 33 1.935E-08 1.700E-09 -17.149326 8.010E-11 5.37 34 1.740E-08 1.163E-09 -17.149326 -1.060E-10 5.38 35 1.667E-08 1.033E-09 -17.149326 -2.683E-10 5.37 36 1.423E-08 1.196E-09 -17.149326 1.950E-10 5.37 37 1.413E-08 8.840E-10 -17.149326 -2.617E-10 5.37 38 1.303E-08 8.504E-10 -17.149326 -2.156E-10 5.37 39 1.187E-08 7.242E-10 -17.149326 -5.073E-11 5.37 40 1.002E-08 7.452E-10 -17.149326 -1.243E-10 5.37 41 9.178E-09 6.959E-10 -17.149326 -6.541E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5417 12.0276 12.5000 3.982E-03 -4.870E-03 1.787E-09 2 H 13.9191 13.2503 12.5000 -3.371E-03 6.934E-04 -3.799E-10 3 H 11.0487 13.1243 12.5000 -7.086E-04 3.935E-03 8.866E-12 **************************************************************** *** TOTAL STEP NR. 308 GEOMETRY STEP NR. 6 *** *** GNMAX= 4.869756E-03 [1.18E-01] ETOT= -17.149326 *** *** GNORM= 2.736611E-03 DETOT= -2.204E-03 *** *** CNSTR= 0.000000E+00 TCPU= 217.48 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.147122 TO -17.149326 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0459344 PERFORMED STEP SIZE: 0.0459344 1 3.499E-03 1.176E-03 -17.123972 2.535E-02 5.21 2 3.097E-03 3.446E-04 -17.146791 -2.282E-02 5.24 3 5.662E-04 2.014E-04 -17.148606 -1.815E-03 5.24 4 7.583E-04 7.697E-05 -17.149172 -5.660E-04 5.26 5 3.228E-04 2.558E-05 -17.149283 -1.106E-04 5.29 6 1.653E-04 9.338E-06 -17.149300 -1.719E-05 5.30 7 7.734E-05 5.367E-06 -17.149303 -3.271E-06 5.29 8 5.478E-05 3.606E-06 -17.149304 -1.089E-06 5.29 9 4.400E-05 2.052E-06 -17.149305 -4.641E-07 5.29 10 3.930E-05 1.141E-06 -17.149305 -2.207E-07 5.30 11 2.132E-05 5.985E-07 -17.149305 -6.075E-08 5.29 12 9.173E-06 3.546E-07 -17.149305 -1.036E-08 5.29 13 5.176E-06 1.976E-07 -17.149305 -3.789E-09 5.29 14 2.127E-06 1.079E-07 -17.149305 -1.157E-09 5.29 15 5.233E-07 5.947E-08 -17.149305 -5.230E-10 5.30 16 2.579E-07 3.289E-08 -17.149305 2.985E-11 5.29 17 2.358E-07 1.909E-08 -17.149305 2.191E-10 5.29 18 2.093E-07 1.165E-08 -17.149305 -4.157E-10 5.30 19 2.289E-07 1.577E-08 -17.149305 3.670E-10 5.29 20 2.442E-07 1.747E-08 -17.149305 -5.981E-10 5.29 21 5.223E-07 6.596E-08 -17.149305 4.433E-10 5.29 22 1.686E-07 1.217E-08 -17.149305 2.135E-10 5.29 23 1.122E-07 3.718E-09 -17.149305 -8.460E-10 5.29 24 6.066E-08 4.286E-09 -17.149305 -1.430E-10 5.30 25 6.753E-08 2.315E-09 -17.149305 6.887E-10 5.29 26 5.748E-08 2.451E-09 -17.149305 -7.067E-10 5.30 27 4.428E-08 2.155E-09 -17.149305 6.962E-10 5.29 28 3.558E-08 2.028E-09 -17.149305 2.768E-10 5.30 29 3.277E-08 1.501E-09 -17.149305 -3.500E-10 5.29 30 3.217E-08 1.526E-09 -17.149305 -1.713E-10 5.29 31 2.157E-08 2.836E-09 -17.149305 6.476E-10 5.29 32 2.473E-08 1.343E-09 -17.149305 -2.988E-10 5.37 33 2.418E-08 1.471E-09 -17.149305 -3.866E-11 5.38 34 2.248E-08 1.839E-09 -17.149305 2.913E-11 5.37 35 2.319E-08 1.691E-09 -17.149305 -6.186E-11 5.38 36 2.050E-08 1.374E-09 -17.149305 1.456E-10 5.37 37 1.879E-08 1.099E-09 -17.149305 2.105E-10 5.37 38 1.661E-08 1.049E-09 -17.149305 -1.764E-10 5.37 39 1.628E-08 9.281E-10 -17.149305 7.237E-12 5.37 40 1.565E-08 8.629E-10 -17.149305 -1.578E-10 5.37 41 1.520E-08 9.271E-10 -17.149305 -8.203E-12 5.37 42 1.255E-08 1.156E-09 -17.149305 -1.167E-10 5.37 43 1.079E-08 1.073E-09 -17.149305 -8.961E-11 5.37 44 9.207E-09 1.057E-09 -17.149305 -2.538E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5269 12.0514 12.5000 -1.146E-02 2.637E-03 3.184E-09 2 H 13.9470 13.2459 12.5000 5.000E-03 3.064E-03 -6.306E-11 3 H 11.0361 13.1051 12.5000 6.399E-03 -5.608E-03 6.570E-11 **************************************************************** *** TOTAL STEP NR. 352 GEOMETRY STEP NR. 7 *** *** GNMAX= 1.145588E-02 [2.79E-02] ETOT= -17.149305 *** *** GNORM= 5.217123E-03 DETOT= 2.065E-05 *** *** CNSTR= 0.000000E+00 TCPU= 233.71 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149326 TO -17.149305 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0229672 PREDICTED STEP SIZE: 0.0459344 PERFORMED STEP SIZE: 0.0229672 INVERTING L-BFGS DIRECTION 1 1.747E-03 5.873E-04 -17.142752 6.553E-03 5.22 2 1.676E-03 1.731E-04 -17.148434 -5.682E-03 5.22 3 2.761E-04 1.021E-04 -17.148893 -4.592E-04 5.25 4 3.900E-04 3.834E-05 -17.149037 -1.442E-04 5.27 5 1.598E-04 1.288E-05 -17.149064 -2.665E-05 5.30 6 8.793E-05 4.233E-06 -17.149068 -3.942E-06 5.29 7 4.148E-05 2.167E-06 -17.149069 -5.742E-07 5.29 8 2.949E-05 1.350E-06 -17.149069 -1.501E-07 5.29 9 1.853E-05 7.558E-07 -17.149069 -4.949E-08 5.30 10 1.464E-05 4.288E-07 -17.149069 -2.440E-08 5.29 11 7.671E-06 2.369E-07 -17.149069 -9.062E-09 5.28 12 3.472E-06 1.450E-07 -17.149069 -2.260E-09 5.30 13 1.224E-06 8.361E-08 -17.149069 -9.182E-10 5.29 14 1.009E-06 4.749E-08 -17.149069 -5.542E-11 5.29 15 2.538E-07 2.694E-08 -17.149069 2.876E-10 5.28 16 1.131E-07 1.390E-08 -17.149069 -2.694E-10 5.29 17 6.863E-08 7.654E-09 -17.149069 -6.131E-11 5.29 18 4.852E-08 5.677E-09 -17.149069 -5.828E-10 5.28 19 7.124E-08 6.920E-09 -17.149069 7.744E-10 5.30 20 6.889E-08 5.948E-09 -17.149069 2.179E-10 5.29 21 5.764E-08 2.763E-09 -17.149069 -3.605E-10 5.29 22 3.662E-08 4.053E-09 -17.149069 -7.216E-10 5.30 23 3.442E-08 2.656E-09 -17.149069 -8.819E-11 5.30 24 3.069E-08 2.567E-09 -17.149069 3.081E-10 5.29 25 3.102E-08 1.966E-09 -17.149069 1.012E-10 5.29 26 3.287E-08 1.918E-09 -17.149069 7.780E-10 5.29 27 3.058E-08 1.882E-09 -17.149069 -5.310E-10 5.29 28 2.779E-08 1.779E-09 -17.149069 -6.772E-11 5.30 29 2.640E-08 1.935E-09 -17.149069 1.706E-10 5.37 30 2.557E-08 1.493E-09 -17.149069 2.755E-11 5.37 31 2.392E-08 1.305E-09 -17.149069 9.123E-11 5.37 32 2.252E-08 1.274E-09 -17.149069 2.590E-10 5.37 33 2.143E-08 1.145E-09 -17.149069 1.250E-10 5.37 34 2.059E-08 9.923E-10 -17.149069 -2.503E-11 5.37 35 2.041E-08 9.711E-10 -17.149069 4.494E-12 5.37 36 1.994E-08 9.001E-10 -17.149069 4.916E-11 5.37 37 1.894E-08 9.363E-10 -17.149069 1.377E-11 5.38 38 1.772E-08 9.408E-10 -17.149069 6.146E-12 5.37 39 1.748E-08 9.012E-10 -17.149069 -2.674E-11 5.37 40 1.681E-08 9.247E-10 -17.149069 1.531E-11 5.37 41 1.671E-08 8.828E-10 -17.149069 1.565E-11 5.37 42 1.604E-08 9.252E-10 -17.149069 -3.115E-11 5.38 43 1.570E-08 9.695E-10 -17.149069 -2.897E-11 5.37 44 1.373E-08 9.918E-10 -17.149069 -1.309E-10 5.37 45 1.328E-08 1.026E-09 -17.149069 9.277E-11 5.37 46 1.134E-08 9.882E-10 -17.149069 -7.439E-11 5.37 47 1.092E-08 9.746E-10 -17.149069 -2.331E-10 5.37 48 8.593E-09 1.389E-09 -17.149069 1.243E-12 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5492 12.0157 12.5000 1.114E-02 -8.401E-03 1.803E-09 2 H 13.9052 13.2526 12.5000 -7.444E-03 -5.328E-04 1.861E-10 3 H 11.0549 13.1339 12.5000 -3.852E-03 8.582E-03 1.507E-10 **************************************************************** *** TOTAL STEP NR. 400 GEOMETRY STEP NR. 8 *** *** GNMAX= 1.113579E-02 [4.19E-02] ETOT= -17.149069 *** *** GNORM= 6.135224E-03 DETOT= 2.361E-04 *** *** CNSTR= 0.000000E+00 TCPU= 255.42 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149326 TO -17.149069 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0114836 PREDICTED STEP SIZE: 0.0229672 PERFORMED STEP SIZE: 0.0114836 INVERTING L-BFGS DIRECTION 1 8.752E-04 2.940E-04 -17.147805 1.263E-03 5.21 2 7.944E-04 8.607E-05 -17.149234 -1.429E-03 5.24 3 1.409E-04 5.001E-05 -17.149346 -1.119E-04 5.25 4 2.058E-04 1.811E-05 -17.149381 -3.488E-05 5.27 5 7.797E-05 6.234E-06 -17.149387 -6.119E-06 5.29 6 4.387E-05 2.167E-06 -17.149388 -9.769E-07 5.29 7 2.126E-05 1.185E-06 -17.149388 -1.627E-07 5.29 8 1.549E-05 7.792E-07 -17.149388 -4.928E-08 5.29 9 1.049E-05 4.457E-07 -17.149388 -2.001E-08 5.29 10 8.867E-06 2.522E-07 -17.149388 -8.724E-09 5.30 11 4.594E-06 1.357E-07 -17.149388 -3.387E-09 5.28 12 1.833E-06 8.155E-08 -17.149388 -6.669E-10 5.29 13 7.504E-07 4.573E-08 -17.149388 1.317E-10 5.30 14 2.585E-07 2.406E-08 -17.149388 -6.411E-10 5.28 15 8.023E-08 1.215E-08 -17.149388 1.933E-10 5.30 16 4.419E-08 5.562E-09 -17.149388 4.112E-10 5.29 17 3.793E-08 3.353E-09 -17.149388 -2.110E-10 5.29 18 3.191E-08 6.582E-09 -17.149388 3.008E-10 5.29 19 2.308E-08 4.623E-09 -17.149388 -6.287E-10 5.29 20 1.942E-08 2.939E-09 -17.149388 4.634E-10 5.37 21 1.827E-08 2.356E-09 -17.149388 -1.194E-10 5.37 22 1.773E-08 2.086E-09 -17.149388 -1.649E-10 5.37 23 1.306E-08 1.798E-09 -17.149388 3.794E-12 5.37 24 1.256E-08 1.221E-09 -17.149388 -1.070E-11 5.37 25 1.057E-08 1.371E-09 -17.149388 -7.926E-11 5.38 26 9.776E-09 1.419E-09 -17.149388 -1.136E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5380 12.0336 12.5000 2.648E-04 -3.045E-03 -2.023E-09 2 H 13.9261 13.2492 12.5000 -1.304E-03 1.297E-03 7.163E-10 3 H 11.0455 13.1195 12.5000 9.635E-04 1.579E-03 -5.651E-10 **************************************************************** *** TOTAL STEP NR. 426 GEOMETRY STEP NR. 9 *** *** GNMAX= 3.045022E-03 [2.09E-02] ETOT= -17.149388 *** *** GNORM= 1.339514E-03 DETOT= -3.193E-04 *** *** CNSTR= 0.000000E+00 TCPU= 137.95 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149326 TO -17.149388 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0287090 PREDICTED STEP SIZE: 0.0215976 PERFORMED STEP SIZE: 0.0215976 1 1.658E-03 5.050E-04 -17.144849 4.539E-03 5.22 2 1.307E-03 1.481E-04 -17.148992 -4.142E-03 5.23 3 2.478E-04 8.437E-05 -17.149307 -3.150E-04 5.25 4 3.252E-04 2.971E-05 -17.149407 -9.981E-05 5.27 5 1.404E-04 9.507E-06 -17.149423 -1.657E-05 5.30 6 7.974E-05 3.338E-06 -17.149426 -2.339E-06 5.29 7 3.807E-05 1.874E-06 -17.149426 -3.827E-07 5.29 8 2.767E-05 1.211E-06 -17.149426 -1.246E-07 5.28 9 2.045E-05 7.153E-07 -17.149426 -5.480E-08 5.29 10 1.794E-05 4.052E-07 -17.149426 -3.012E-08 5.29 11 1.013E-05 2.167E-07 -17.149426 -9.734E-09 5.31 12 3.997E-06 1.245E-07 -17.149426 -6.045E-10 5.29 13 1.714E-06 6.620E-08 -17.149426 -9.327E-10 5.30 14 1.057E-06 3.445E-08 -17.149426 -4.263E-10 5.28 15 2.106E-07 1.865E-08 -17.149426 3.202E-10 5.30 16 9.195E-08 9.341E-09 -17.149426 -9.085E-11 5.29 17 7.650E-08 5.479E-09 -17.149426 3.489E-10 5.29 18 6.908E-08 3.518E-09 -17.149426 -3.822E-10 5.29 19 2.249E-07 4.377E-08 -17.149426 -3.968E-10 5.29 20 4.512E-08 2.280E-09 -17.149426 6.231E-11 5.29 21 3.522E-08 2.494E-09 -17.149426 1.646E-11 5.29 22 2.667E-08 2.875E-09 -17.149426 -2.435E-10 5.29 23 2.524E-08 1.958E-09 -17.149426 5.311E-10 5.37 24 2.562E-08 1.112E-09 -17.149426 -4.354E-11 5.37 25 2.452E-08 1.233E-09 -17.149426 -1.653E-10 5.37 26 2.392E-08 1.483E-09 -17.149426 -1.065E-10 5.38 27 1.912E-08 1.637E-09 -17.149426 -7.666E-11 5.37 28 2.017E-08 1.792E-09 -17.149426 -5.742E-11 5.37 29 2.467E-08 3.895E-09 -17.149426 4.157E-10 5.38 30 1.212E-08 1.618E-09 -17.149426 -2.727E-11 5.37 31 1.080E-08 1.052E-09 -17.149426 2.277E-10 5.37 32 1.053E-08 8.397E-10 -17.149426 3.865E-12 5.38 33 9.671E-09 7.421E-10 -17.149426 -4.125E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5369 12.0455 12.5000 1.750E-04 2.739E-04 3.647E-09 2 H 13.9380 13.2432 12.5000 -2.309E-04 -2.418E-04 -1.305E-10 3 H 11.0346 13.1145 12.5000 -4.387E-06 -3.170E-05 8.212E-11 **************************************************************** *** TOTAL STEP NR. 459 GEOMETRY STEP NR. 10 *** *** GNMAX= 2.739161E-04 [1.20E-02] ETOT= -17.149426 *** *** GNORM= 1.557919E-04 DETOT= -3.811E-05 *** *** CNSTR= 0.000000E+00 TCPU= 175.34 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149388 TO -17.149426 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0574180 PREDICTED STEP SIZE: 0.0007876 PERFORMED STEP SIZE: 0.0007876 1 7.044E-05 2.176E-05 -17.149417 8.877E-06 5.21 2 7.433E-05 6.486E-06 -17.149425 -7.971E-06 5.23 3 1.300E-05 3.960E-06 -17.149426 -7.486E-07 5.25 4 1.267E-05 1.646E-06 -17.149426 -2.162E-07 5.28 5 6.172E-06 5.356E-07 -17.149426 -4.802E-08 5.28 6 4.629E-06 1.840E-07 -17.149426 -6.181E-09 5.29 7 1.971E-06 9.284E-08 -17.149426 -2.037E-09 5.29 8 1.320E-06 6.519E-08 -17.149426 2.675E-10 5.30 9 4.503E-07 3.431E-08 -17.149426 -3.749E-10 5.29 10 3.499E-07 1.930E-08 -17.149426 2.272E-10 5.29 11 2.882E-07 1.062E-08 -17.149426 -1.307E-10 5.30 12 3.443E-07 1.635E-08 -17.149426 1.669E-10 5.28 13 3.971E-07 1.932E-08 -17.149426 -2.730E-10 5.30 14 4.521E-07 5.344E-08 -17.149426 2.415E-10 5.30 15 7.651E-08 4.092E-09 -17.149426 -3.550E-11 5.29 16 7.603E-08 2.561E-09 -17.149426 -6.919E-10 5.29 17 2.371E-08 4.744E-09 -17.149426 1.313E-09 5.30 18 2.145E-08 4.568E-09 -17.149426 -8.649E-10 5.37 19 2.422E-08 2.598E-09 -17.149426 1.769E-10 5.37 20 2.741E-08 1.676E-09 -17.149426 -8.133E-11 5.38 21 2.341E-08 1.188E-09 -17.149426 2.820E-10 5.37 22 1.843E-08 3.003E-09 -17.149426 -3.133E-10 5.37 23 2.004E-08 1.125E-09 -17.149426 1.377E-10 5.38 24 1.937E-08 7.877E-10 -17.149426 4.086E-11 5.37 25 1.918E-08 6.617E-10 -17.149426 -3.841E-11 5.37 26 1.860E-08 6.947E-10 -17.149426 -2.354E-11 5.38 27 1.614E-08 8.428E-10 -17.149426 1.080E-10 5.37 28 1.484E-08 6.144E-10 -17.149426 -3.141E-11 5.37 29 1.366E-08 5.517E-10 -17.149426 -5.640E-11 5.37 30 1.047E-08 7.747E-10 -17.149426 -1.458E-11 5.37 31 8.564E-09 7.192E-10 -17.149426 -1.576E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5368 12.0450 12.5000 -1.190E-04 -9.201E-05 -1.090E-10 2 H 13.9383 13.2436 12.5000 9.463E-05 6.669E-05 -1.974E-11 3 H 11.0346 13.1145 12.5000 -3.592E-05 1.887E-05 3.594E-10 **************************************************************** *** TOTAL STEP NR. 490 GEOMETRY STEP NR. 11 *** *** GNMAX= 1.189761E-04 [4.92E-04] ETOT= -17.149426 *** *** GNORM= 6.469547E-05 DETOT= -1.157E-07 *** *** CNSTR= 0.000000E+00 TCPU= 165.00 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1148360 PREDICTED STEP SIZE: 0.0002553 PERFORMED STEP SIZE: 0.0002553 1 1.446E-05 4.090E-06 -17.149426 3.159E-07 5.21 2 1.405E-05 1.230E-06 -17.149426 -2.942E-07 5.23 3 2.633E-06 7.404E-07 -17.149426 -3.223E-08 5.25 4 2.022E-06 3.230E-07 -17.149426 -8.210E-09 5.28 5 1.184E-06 1.118E-07 -17.149426 -1.990E-09 5.29 6 9.108E-07 4.278E-08 -17.149426 -4.633E-10 5.29 7 4.012E-07 2.053E-08 -17.149426 -3.315E-10 5.29 8 2.865E-07 1.453E-08 -17.149426 4.719E-10 5.29 9 9.249E-08 7.341E-09 -17.149426 -6.273E-10 5.30 10 4.680E-08 4.378E-09 -17.149426 -2.853E-11 5.29 11 3.819E-08 4.908E-09 -17.149426 1.960E-10 5.29 12 1.588E-08 3.398E-09 -17.149426 5.425E-10 5.29 13 1.332E-08 2.155E-09 -17.149426 -1.210E-09 5.38 14 1.206E-08 1.502E-09 -17.149426 1.017E-09 5.37 15 9.468E-09 1.368E-09 -17.149426 2.947E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5369 12.0451 12.5000 -4.053E-05 -7.852E-06 -3.250E-09 2 H 13.9381 13.2436 12.5000 -1.034E-05 -1.013E-05 -2.040E-10 3 H 11.0347 13.1145 12.5000 -9.439E-06 1.217E-05 -3.218E-12 **************************************************************** *** TOTAL STEP NR. 505 GEOMETRY STEP NR. 12 *** *** GNMAX= 4.052615E-05 [1.94E-04] ETOT= -17.149426 *** *** GNORM= 1.545865E-05 DETOT= -2.084E-08 *** *** CNSTR= 0.000000E+00 TCPU= 79.44 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2296720 PREDICTED STEP SIZE: 0.0000605 PERFORMED STEP SIZE: 0.0000605 1 6.004E-06 1.908E-06 -17.149426 6.468E-08 5.21 2 5.071E-06 5.583E-07 -17.149426 -6.117E-08 5.24 3 9.780E-07 3.191E-07 -17.149426 -3.808E-09 5.24 4 1.290E-06 1.198E-07 -17.149426 -2.195E-09 5.27 5 5.087E-07 4.364E-08 -17.149426 -4.015E-10 5.29 6 2.784E-07 1.522E-08 -17.149426 -1.091E-10 5.29 7 1.306E-07 7.665E-09 -17.149426 1.283E-10 5.30 8 5.747E-08 4.379E-09 -17.149426 -5.921E-10 5.29 9 1.222E-08 2.946E-09 -17.149426 1.054E-10 5.28 10 1.131E-08 2.382E-09 -17.149426 2.566E-10 5.38 11 1.177E-08 2.057E-09 -17.149426 1.980E-10 5.37 12 7.922E-09 1.535E-09 -17.149426 -3.797E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5369 12.0451 12.5000 -3.345E-05 -3.415E-06 -3.422E-09 2 H 13.9382 13.2436 12.5000 -1.614E-05 -1.528E-05 1.848E-10 3 H 11.0348 13.1145 12.5000 -1.072E-05 1.293E-05 -2.154E-10 **************************************************************** *** TOTAL STEP NR. 517 GEOMETRY STEP NR. 13 *** *** GNMAX= 3.344736E-05 [4.61E-05] ETOT= -17.149426 *** *** GNORM= 1.455502E-05 DETOT= -3.291E-09 *** *** CNSTR= 0.000000E+00 TCPU= 63.56 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0000757 PREDICTED STEP SIZE: 0.0023759 PERFORMED STEP SIZE: 0.0000757 1 7.059E-06 2.214E-06 -17.149426 8.666E-08 5.22 2 5.842E-06 6.475E-07 -17.149426 -8.139E-08 5.23 3 1.150E-06 3.672E-07 -17.149426 -5.906E-09 5.26 4 1.431E-06 1.360E-07 -17.149426 -2.024E-09 5.27 5 5.988E-07 4.935E-08 -17.149426 -2.562E-10 5.29 6 3.314E-07 1.739E-08 -17.149426 -3.697E-11 5.29 7 1.588E-07 8.773E-09 -17.149426 6.708E-11 5.30 8 6.922E-08 4.882E-09 -17.149426 -6.012E-10 5.29 9 1.464E-08 3.038E-09 -17.149426 1.808E-10 5.29 10 1.190E-08 2.381E-09 -17.149426 -2.255E-10 5.37 11 1.123E-08 1.994E-09 -17.149426 6.957E-10 5.38 12 1.169E-08 1.874E-09 -17.149426 2.953E-10 5.37 13 6.814E-09 1.326E-09 -17.149426 -1.167E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5370 12.0451 12.5000 -2.925E-05 -5.925E-07 -2.469E-09 2 H 13.9382 13.2436 12.5000 -1.972E-05 -1.839E-05 -3.997E-11 3 H 11.0348 13.1145 12.5000 -1.135E-05 1.333E-05 -1.908E-10 **************************************************************** *** TOTAL STEP NR. 530 GEOMETRY STEP NR. 14 *** *** GNMAX= 2.924911E-05 [5.40E-05] ETOT= -17.149426 *** *** GNORM= 1.448884E-05 DETOT= -2.658E-09 *** *** CNSTR= 0.000000E+00 TCPU= 68.95 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0000946 PREDICTED STEP SIZE: 0.0072365 PERFORMED STEP SIZE: 0.0000946 1 8.637E-06 2.698E-06 -17.149426 1.294E-07 5.21 2 7.133E-06 7.889E-07 -17.149426 -1.211E-07 5.24 3 1.403E-06 4.459E-07 -17.149426 -9.598E-09 5.25 4 1.754E-06 1.645E-07 -17.149426 -2.539E-09 5.26 5 7.220E-07 5.961E-08 -17.149426 -4.927E-10 5.29 6 3.765E-07 2.098E-08 -17.149426 -3.403E-11 5.29 7 1.792E-07 1.056E-08 -17.149426 9.164E-11 5.30 8 7.991E-08 5.663E-09 -17.149426 3.106E-11 5.29 9 1.333E-08 3.506E-09 -17.149426 -7.124E-10 5.29 10 1.376E-08 2.791E-09 -17.149426 7.639E-10 5.37 11 1.111E-08 2.346E-09 -17.149426 -2.385E-10 5.38 12 8.992E-09 1.974E-09 -17.149426 1.352E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5370 12.0451 12.5000 -2.566E-05 1.734E-06 6.220E-09 2 H 13.9382 13.2437 12.5000 -2.267E-05 -2.095E-05 8.195E-10 3 H 11.0348 13.1145 12.5000 -1.187E-05 1.368E-05 3.884E-10 **************************************************************** *** TOTAL STEP NR. 542 GEOMETRY STEP NR. 15 *** *** GNMAX= 2.566059E-05 [6.59E-05] ETOT= -17.149426 *** *** GNORM= 1.469038E-05 DETOT= -4.459E-09 *** *** CNSTR= 0.000000E+00 TCPU= 63.56 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0001182 PREDICTED STEP SIZE: 0.0115649 PERFORMED STEP SIZE: 0.0001182 1 1.066E-05 3.325E-06 -17.149426 1.972E-07 5.21 2 8.688E-06 9.720E-07 -17.149426 -1.832E-07 5.24 3 1.754E-06 5.486E-07 -17.149426 -1.418E-08 5.25 4 2.157E-06 2.019E-07 -17.149426 -4.200E-09 5.27 5 8.829E-07 7.309E-08 -17.149426 -5.286E-10 5.29 6 5.114E-07 2.579E-08 -17.149426 -5.089E-10 5.29 7 2.479E-07 1.289E-08 -17.149426 -1.508E-11 5.30 8 1.933E-07 7.767E-09 -17.149426 -1.921E-10 5.29 9 9.852E-08 4.313E-09 -17.149426 1.258E-09 5.29 10 3.398E-08 2.801E-09 -17.149426 9.150E-11 5.28 11 1.318E-08 2.229E-09 -17.149426 -1.480E-09 5.29 12 9.244E-09 1.724E-09 -17.149426 7.519E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5371 12.0451 12.5000 -2.288E-05 3.795E-06 -1.128E-09 2 H 13.9382 13.2437 12.5000 -2.534E-05 -2.327E-05 -7.956E-10 3 H 11.0349 13.1144 12.5000 -1.234E-05 1.400E-05 -8.116E-11 **************************************************************** *** TOTAL STEP NR. 554 GEOMETRY STEP NR. 16 *** *** GNMAX= 2.534074E-05 [8.13E-05] ETOT= -17.149426 *** *** GNORM= 1.516378E-05 DETOT= -4.970E-09 *** *** CNSTR= 0.000000E+00 TCPU= 63.40 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0001478 PREDICTED STEP SIZE: 3.1376912 PERFORMED STEP SIZE: 0.0001478 1 1.335E-05 4.163E-06 -17.149426 3.106E-07 5.22 2 1.086E-05 1.217E-06 -17.149426 -2.865E-07 5.23 3 2.181E-06 6.870E-07 -17.149426 -2.263E-08 5.25 4 2.684E-06 2.529E-07 -17.149426 -6.127E-09 5.27 5 1.105E-06 9.162E-08 -17.149426 -9.257E-10 5.29 6 6.452E-07 3.221E-08 -17.149426 -6.981E-10 5.29 7 3.168E-07 1.606E-08 -17.149426 -1.257E-10 5.29 8 2.482E-07 9.643E-09 -17.149426 2.430E-10 5.30 9 6.783E-08 4.792E-09 -17.149426 2.138E-10 5.29 10 1.380E-08 2.966E-09 -17.149426 -3.728E-10 5.29 11 1.442E-08 2.661E-09 -17.149426 2.705E-10 5.37 12 1.314E-08 2.333E-09 -17.149426 2.253E-10 5.37 13 9.300E-09 1.529E-09 -17.149426 9.592E-14 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5372 12.0451 12.5000 -1.853E-05 6.601E-06 -1.500E-10 2 H 13.9383 13.2438 12.5000 -2.884E-05 -2.630E-05 6.658E-11 3 H 11.0349 13.1144 12.5000 -1.293E-05 1.439E-05 3.711E-10 **************************************************************** *** TOTAL STEP NR. 567 GEOMETRY STEP NR. 17 *** *** GNMAX= 2.883790E-05 [1.02E-04] ETOT= -17.149426 *** *** GNORM= 1.593241E-05 DETOT= -5.842E-09 *** *** CNSTR= 0.000000E+00 TCPU= 68.86 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0001848 PREDICTED STEP SIZE: 0.0117623 PERFORMED STEP SIZE: 0.0001848 1 1.670E-05 5.209E-06 -17.149426 4.891E-07 5.21 2 1.375E-05 1.523E-06 -17.149426 -4.499E-07 5.23 3 2.619E-06 8.596E-07 -17.149426 -3.501E-08 5.26 4 3.338E-06 3.163E-07 -17.149426 -9.433E-09 5.27 5 1.397E-06 1.144E-07 -17.149426 -2.811E-09 5.29 6 7.896E-07 4.037E-08 -17.149426 3.853E-11 5.30 7 1.517E-07 1.930E-08 -17.149426 2.593E-10 5.29 8 6.178E-08 1.044E-08 -17.149426 2.341E-10 5.29 9 3.821E-08 5.516E-09 -17.149426 -8.656E-10 5.30 10 8.455E-08 1.808E-08 -17.149426 5.485E-11 5.30 11 2.021E-08 2.549E-09 -17.149426 3.501E-10 5.29 12 1.703E-08 2.256E-09 -17.149426 -3.488E-10 5.37 13 1.586E-08 1.873E-09 -17.149426 5.046E-10 5.37 14 1.428E-08 1.829E-09 -17.149426 -1.422E-10 5.37 15 1.394E-08 1.781E-09 -17.149426 -2.030E-11 5.38 16 1.387E-08 1.458E-09 -17.149426 3.298E-11 5.37 17 1.175E-08 1.566E-09 -17.149426 -3.389E-10 5.37 18 1.159E-08 1.537E-09 -17.149426 5.621E-11 5.37 19 1.121E-08 1.557E-09 -17.149426 -1.272E-10 5.37 20 1.090E-08 1.555E-09 -17.149426 -1.781E-11 5.37 21 1.019E-08 1.690E-09 -17.149426 7.907E-11 5.37 22 9.494E-09 1.344E-09 -17.149426 -2.569E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5374 12.0451 12.5000 -1.348E-05 1.038E-05 -1.907E-09 2 H 13.9384 13.2438 12.5000 -3.343E-05 -3.030E-05 1.464E-10 3 H 11.0350 13.1143 12.5000 -1.355E-05 1.475E-05 6.106E-10 **************************************************************** *** TOTAL STEP NR. 589 GEOMETRY STEP NR. 18 *** *** GNMAX= 3.343067E-05 [1.27E-04] ETOT= -17.149426 *** *** GNORM= 1.740536E-05 DETOT= -8.555E-09 *** *** CNSTR= 0.000000E+00 TCPU= 117.13 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0002309 PREDICTED STEP SIZE: 0.0205845 PERFORMED STEP SIZE: 0.0002309 1 2.092E-05 6.529E-06 -17.149426 7.713E-07 5.21 2 1.720E-05 1.909E-06 -17.149426 -7.064E-07 5.24 3 3.270E-06 1.078E-06 -17.149426 -5.411E-08 5.25 4 4.174E-06 3.966E-07 -17.149426 -1.606E-08 5.27 5 1.756E-06 1.435E-07 -17.149426 -3.414E-09 5.29 6 1.012E-06 5.061E-08 -17.149426 -4.926E-10 5.30 7 4.877E-07 2.511E-08 -17.149426 5.823E-10 5.29 8 2.094E-07 1.290E-08 -17.149426 -6.139E-10 5.29 9 5.238E-08 6.358E-09 -17.149426 4.655E-10 5.29 10 1.722E-08 3.268E-09 -17.149426 2.661E-10 5.29 11 1.424E-08 2.565E-09 -17.149426 -3.470E-10 5.38 12 1.217E-08 2.198E-09 -17.149426 -3.275E-10 5.37 13 1.041E-08 2.062E-09 -17.149426 1.786E-10 5.37 14 9.519E-09 1.792E-09 -17.149426 8.985E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5375 12.0451 12.5000 -6.508E-06 1.524E-05 2.599E-09 2 H 13.9384 13.2439 12.5000 -3.948E-05 -3.557E-05 1.146E-10 3 H 11.0351 13.1142 12.5000 -1.450E-05 1.537E-05 6.262E-11 **************************************************************** *** TOTAL STEP NR. 603 GEOMETRY STEP NR. 19 *** *** GNMAX= 3.947672E-05 [1.60E-04] ETOT= -17.149426 *** *** GNORM= 1.984615E-05 DETOT= -8.912E-09 *** *** CNSTR= 0.000000E+00 TCPU= 74.23 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0002887 PREDICTED STEP SIZE: 0.0145439 PERFORMED STEP SIZE: 0.0002887 1 2.620E-05 8.179E-06 -17.149425 1.213E-06 5.21 2 2.150E-05 2.391E-06 -17.149426 -1.109E-06 5.23 3 4.269E-06 1.350E-06 -17.149426 -8.575E-08 5.27 4 5.378E-06 4.971E-07 -17.149426 -2.529E-08 5.27 5 2.175E-06 1.798E-07 -17.149426 -4.177E-09 5.29 6 1.227E-06 6.330E-08 -17.149426 -6.031E-11 5.30 7 5.820E-07 3.140E-08 -17.149426 -4.015E-10 5.30 8 4.569E-07 1.864E-08 -17.149426 -6.028E-10 5.29 9 2.376E-07 9.781E-09 -17.149426 9.175E-11 5.29 10 8.350E-08 4.952E-09 -17.149426 -1.237E-11 5.30 11 1.986E-08 2.860E-09 -17.149426 -1.947E-10 5.29 12 1.043E-08 2.386E-09 -17.149426 2.515E-10 5.37 13 1.125E-08 2.087E-09 -17.149426 -1.422E-11 5.38 14 1.073E-08 1.749E-09 -17.149426 4.538E-10 5.37 15 7.932E-09 1.452E-09 -17.149426 1.122E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5377 12.0452 12.5000 2.574E-06 2.171E-05 -1.791E-09 2 H 13.9385 13.2440 12.5000 -4.747E-05 -4.253E-05 2.209E-11 3 H 11.0352 13.1141 12.5000 -1.569E-05 1.612E-05 3.307E-10 **************************************************************** *** TOTAL STEP NR. 618 GEOMETRY STEP NR. 20 *** *** GNMAX= 4.746524E-05 [2.00E-04] ETOT= -17.149426 *** *** GNORM= 2.367732E-05 DETOT= -1.110E-08 *** *** CNSTR= 0.000000E+00 TCPU= 79.55 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0003609 PREDICTED STEP SIZE: 0.0132210 PERFORMED STEP SIZE: 0.0003609 1 3.283E-05 1.025E-05 -17.149424 1.911E-06 5.22 2 2.688E-05 2.997E-06 -17.149426 -1.743E-06 5.23 3 5.301E-06 1.693E-06 -17.149426 -1.347E-07 5.25 4 6.660E-06 6.249E-07 -17.149426 -3.916E-08 5.28 5 2.726E-06 2.266E-07 -17.149426 -6.752E-09 5.29 6 1.480E-06 7.956E-08 -17.149426 -9.946E-10 5.29 7 6.955E-07 3.937E-08 -17.149426 -9.014E-10 5.30 8 5.471E-07 2.334E-08 -17.149426 3.079E-10 5.29 9 1.491E-07 1.091E-08 -17.149426 -2.400E-10 5.29 10 5.807E-08 5.327E-09 -17.149426 -4.356E-10 5.30 11 3.438E-08 3.561E-09 -17.149426 4.866E-10 5.29 12 1.323E-08 2.392E-09 -17.149426 -2.245E-10 5.29 13 1.067E-08 2.205E-09 -17.149426 8.273E-11 5.37 14 9.426E-09 1.829E-09 -17.149426 -3.551E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5380 12.0452 12.5000 1.472E-05 3.028E-05 4.765E-09 2 H 13.9386 13.2442 12.5000 -5.808E-05 -5.180E-05 4.144E-10 3 H 11.0353 13.1140 12.5000 -1.731E-05 1.714E-05 -3.436E-10 **************************************************************** *** TOTAL STEP NR. 632 GEOMETRY STEP NR. 21 *** *** GNMAX= 5.808036E-05 [2.51E-04] ETOT= -17.149426 *** *** GNORM= 2.940792E-05 DETOT= -1.508E-08 *** *** CNSTR= 0.000000E+00 TCPU= 74.08 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0004511 PREDICTED STEP SIZE: 0.0109970 PERFORMED STEP SIZE: 0.0004511 1 4.115E-05 1.286E-05 -17.149423 3.011E-06 5.21 2 3.358E-05 3.759E-06 -17.149426 -2.740E-06 5.23 3 6.520E-06 2.124E-06 -17.149426 -2.119E-07 5.26 4 8.424E-06 7.839E-07 -17.149426 -6.136E-08 5.27 5 3.457E-06 2.841E-07 -17.149426 -1.140E-08 5.29 6 1.823E-06 9.980E-08 -17.149426 -1.982E-09 5.29 7 8.515E-07 4.936E-08 -17.149426 9.113E-12 5.29 8 3.781E-07 2.515E-08 -17.149426 -4.294E-10 5.29 9 9.797E-08 1.186E-08 -17.149426 3.965E-10 5.29 10 3.365E-08 5.210E-09 -17.149426 4.922E-11 5.30 11 2.839E-08 3.250E-09 -17.149426 -7.045E-10 5.29 12 1.943E-08 4.505E-09 -17.149426 -3.044E-10 5.37 13 1.609E-08 3.634E-09 -17.149426 3.565E-10 5.37 14 1.491E-08 2.919E-09 -17.149426 2.659E-10 5.37 15 1.498E-08 2.429E-09 -17.149426 -2.955E-10 5.38 16 1.438E-08 1.913E-09 -17.149426 1.318E-10 5.37 17 1.310E-08 1.691E-09 -17.149426 2.079E-10 5.37 18 1.265E-08 1.403E-09 -17.149426 1.434E-10 5.38 19 1.182E-08 1.100E-09 -17.149426 1.167E-10 5.37 20 1.146E-08 1.025E-09 -17.149426 -2.085E-11 5.38 21 1.129E-08 9.472E-10 -17.149426 -7.319E-11 5.37 22 9.788E-09 1.298E-09 -17.149426 3.665E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5383 12.0452 12.5000 3.091E-05 4.174E-05 1.264E-08 2 H 13.9388 13.2443 12.5000 -7.227E-05 -6.416E-05 -5.278E-10 3 H 11.0355 13.1139 12.5000 -1.945E-05 1.847E-05 2.122E-10 **************************************************************** *** TOTAL STEP NR. 654 GEOMETRY STEP NR. 22 *** *** GNMAX= 7.226682E-05 [3.14E-04] ETOT= -17.149426 *** *** GNORM= 3.764820E-05 DETOT= -1.590E-08 *** *** CNSTR= 0.000000E+00 TCPU= 117.14 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0005638 PREDICTED STEP SIZE: 0.0089577 PERFORMED STEP SIZE: 0.0005638 1 5.161E-05 1.613E-05 -17.149422 4.750E-06 5.21 2 4.258E-05 4.717E-06 -17.149426 -4.317E-06 5.23 3 8.361E-06 2.666E-06 -17.149426 -3.338E-07 5.25 4 1.047E-05 9.837E-07 -17.149426 -9.805E-08 5.28 5 4.350E-06 3.558E-07 -17.149426 -1.646E-08 5.29 6 2.262E-06 1.253E-07 -17.149426 -3.471E-09 5.29 7 1.068E-06 6.191E-08 -17.149426 -3.821E-10 5.29 8 8.480E-07 3.664E-08 -17.149426 2.168E-10 5.30 9 2.296E-07 1.700E-08 -17.149426 -6.331E-10 5.29 10 9.107E-08 7.994E-09 -17.149426 4.709E-11 5.29 11 2.728E-08 4.084E-09 -17.149426 2.129E-10 5.29 12 2.306E-08 2.954E-09 -17.149426 1.434E-10 5.37 13 2.094E-08 2.586E-09 -17.149426 7.798E-11 5.37 14 1.969E-08 2.168E-09 -17.149426 -1.336E-10 5.37 15 1.887E-08 1.984E-09 -17.149426 -7.567E-11 5.37 16 1.626E-08 2.254E-09 -17.149426 -6.973E-11 5.38 17 1.332E-08 2.459E-09 -17.149426 -2.590E-10 5.37 18 1.477E-08 1.710E-09 -17.149426 4.577E-10 5.37 19 1.696E-08 3.019E-09 -17.149426 -4.208E-10 5.37 20 2.616E-08 4.688E-09 -17.149426 4.697E-10 5.37 21 1.195E-08 2.030E-09 -17.149426 -5.989E-10 5.37 22 8.806E-09 1.744E-09 -17.149426 1.897E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5387 12.0453 12.5000 5.284E-05 5.719E-05 2.348E-08 2 H 13.9390 13.2446 12.5000 -9.138E-05 -8.085E-05 -1.796E-10 3 H 11.0357 13.1137 12.5000 -2.236E-05 2.025E-05 7.465E-11 **************************************************************** *** TOTAL STEP NR. 676 GEOMETRY STEP NR. 23 *** *** GNMAX= 9.137728E-05 [3.94E-04] ETOT= -17.149426 *** *** GNORM= 4.928155E-05 DETOT= -1.992E-08 *** *** CNSTR= 0.000000E+00 TCPU= 117.11 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0007048 PREDICTED STEP SIZE: 0.0067863 PERFORMED STEP SIZE: 0.0007048 1 6.477E-05 2.027E-05 -17.149419 7.505E-06 5.21 2 5.323E-05 5.925E-06 -17.149426 -6.811E-06 5.23 3 1.082E-05 3.351E-06 -17.149426 -5.282E-07 5.25 4 1.294E-05 1.234E-06 -17.149426 -1.537E-07 5.28 5 5.357E-06 4.467E-07 -17.149426 -2.752E-08 5.28 6 2.789E-06 1.572E-07 -17.149426 -4.709E-09 5.30 7 1.300E-06 7.771E-08 -17.149426 -4.953E-10 5.29 8 1.041E-06 4.600E-08 -17.149426 -8.611E-10 5.30 9 5.498E-07 2.376E-08 -17.149426 6.396E-10 5.29 10 1.970E-07 1.118E-08 -17.149426 -1.595E-10 5.29 11 5.944E-08 5.234E-09 -17.149426 1.689E-10 5.29 12 2.359E-08 3.245E-09 -17.149426 2.244E-10 5.29 13 2.194E-08 2.841E-09 -17.149426 -5.728E-10 5.37 14 1.845E-08 2.466E-09 -17.149426 4.195E-10 5.38 15 1.455E-08 2.603E-09 -17.149426 9.225E-11 5.37 16 1.305E-08 2.446E-09 -17.149426 2.208E-10 5.37 17 1.266E-08 1.726E-09 -17.149426 -2.732E-10 5.37 18 1.216E-08 1.560E-09 -17.149426 -2.078E-11 5.38 19 1.180E-08 1.493E-09 -17.149426 -7.070E-11 5.37 20 1.144E-08 2.035E-09 -17.149426 6.069E-11 5.37 21 9.056E-09 1.105E-09 -17.149426 3.480E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5392 12.0453 12.5000 8.280E-05 7.828E-05 3.713E-08 2 H 13.9392 13.2448 12.5000 -1.175E-04 -1.037E-04 3.719E-11 3 H 11.0360 13.1135 12.5000 -2.629E-05 2.268E-05 2.036E-10 **************************************************************** *** TOTAL STEP NR. 697 GEOMETRY STEP NR. 24 *** *** GNMAX= 1.175001E-04 [4.95E-04] ETOT= -17.149426 *** *** GNORM= 6.561273E-05 DETOT= -2.100E-08 *** *** CNSTR= 0.000000E+00 TCPU= 111.67 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0017620 PREDICTED STEP SIZE: 0.0047620 PERFORMED STEP SIZE: 0.0017620 1 1.628E-04 5.101E-05 -17.149379 4.765E-05 5.22 2 1.350E-04 1.491E-05 -17.149422 -4.315E-05 5.23 3 2.633E-05 8.442E-06 -17.149425 -3.342E-06 5.25 4 3.312E-05 3.118E-06 -17.149426 -9.769E-07 5.27 5 1.388E-05 1.131E-06 -17.149426 -1.764E-07 5.30 6 7.054E-06 3.971E-07 -17.149426 -2.953E-08 5.29 7 3.240E-06 1.958E-07 -17.149426 -5.113E-09 5.29 8 2.621E-06 1.161E-07 -17.149426 -3.094E-10 5.29 9 1.389E-06 5.971E-08 -17.149426 -6.281E-10 5.29 10 9.648E-07 3.066E-08 -17.149426 -4.546E-10 5.29 11 4.244E-07 1.558E-08 -17.149426 -1.009E-10 5.30 12 1.194E-07 8.865E-09 -17.149426 6.723E-10 5.29 13 4.107E-08 5.532E-09 -17.149426 7.401E-11 5.29 14 3.173E-08 3.973E-09 -17.149426 -1.936E-10 5.30 15 2.870E-08 3.309E-09 -17.149426 -3.331E-10 5.29 16 1.847E-07 3.194E-08 -17.149426 8.837E-10 5.37 17 2.523E-08 2.712E-09 -17.149426 -9.744E-10 5.37 18 2.174E-07 4.124E-08 -17.149426 -1.263E-10 5.37 19 1.796E-08 2.749E-09 -17.149426 8.174E-10 5.38 20 1.489E-08 2.326E-09 -17.149426 -3.378E-10 5.38 21 1.300E-08 1.724E-09 -17.149426 -1.585E-10 5.37 22 1.089E-08 2.022E-09 -17.149426 -1.700E-11 5.37 23 8.193E-09 1.771E-09 -17.149426 -3.858E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5404 12.0455 12.5000 1.666E-04 1.372E-04 8.449E-08 2 H 13.9397 13.2455 12.5000 -1.905E-04 -1.676E-04 -3.752E-10 3 H 11.0367 13.1129 12.5000 -3.732E-05 2.944E-05 1.067E-09 **************************************************************** *** TOTAL STEP NR. 720 GEOMETRY STEP NR. 25 *** *** GNMAX= 1.904651E-04 [1.24E-03] ETOT= -17.149426 *** *** GNORM= 1.121537E-04 DETOT= -3.751E-08 *** *** CNSTR= 0.000000E+00 TCPU= 122.19 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0044049 PREDICTED STEP SIZE: 0.0017332 PERFORMED STEP SIZE: 0.0017332 1 1.624E-04 5.102E-05 -17.149379 4.775E-05 5.22 2 1.348E-04 1.492E-05 -17.149422 -4.320E-05 5.23 3 2.747E-05 8.458E-06 -17.149425 -3.353E-06 5.25 4 3.357E-05 3.134E-06 -17.149426 -9.794E-07 5.27 5 1.378E-05 1.140E-06 -17.149426 -1.779E-07 5.29 6 6.732E-06 3.980E-07 -17.149426 -2.999E-08 5.30 7 3.114E-06 1.962E-07 -17.149426 -4.525E-09 5.29 8 2.542E-06 1.166E-07 -17.149426 -1.088E-09 5.29 9 1.367E-06 5.998E-08 -17.149426 -5.257E-10 5.29 10 9.812E-07 3.078E-08 -17.149426 -1.103E-10 5.30 11 4.498E-07 1.572E-08 -17.149426 -4.577E-10 5.29 12 1.354E-07 8.958E-09 -17.149426 3.679E-10 5.29 13 4.763E-08 5.714E-09 -17.149426 -2.037E-11 5.29 14 2.780E-08 3.918E-09 -17.149426 -3.444E-10 5.29 15 3.405E-08 5.558E-09 -17.149426 3.476E-10 5.37 16 2.355E-08 3.967E-09 -17.149426 5.241E-11 5.38 17 1.090E-08 2.319E-09 -17.149426 -3.959E-10 5.37 18 1.088E-08 1.893E-09 -17.149426 -3.407E-11 5.37 19 7.164E-09 1.346E-09 -17.149426 1.365E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5417 12.0457 12.5000 2.714E-04 2.109E-04 1.575E-07 2 H 13.9402 13.2461 12.5000 -2.817E-04 -2.476E-04 -2.034E-09 3 H 11.0374 13.1123 12.5000 -5.093E-05 3.770E-05 1.484E-09 **************************************************************** *** TOTAL STEP NR. 739 GEOMETRY STEP NR. 26 *** *** GNMAX= 2.817312E-04 [1.24E-03] ETOT= -17.149426 *** *** GNORM= 1.708978E-04 DETOT= 4.298E-09 *** *** CNSTR= 0.000000E+00 TCPU= 100.77 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149426 TO -17.149426 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0008666 PREDICTED STEP SIZE: 0.0017332 PERFORMED STEP SIZE: 0.0008666 INVERTING L-BFGS DIRECTION 1 8.121E-05 2.551E-05 -17.149414 1.194E-05 5.21 2 6.722E-05 7.459E-06 -17.149425 -1.080E-05 5.23 3 1.283E-05 4.231E-06 -17.149426 -8.381E-07 5.26 4 1.661E-05 1.571E-06 -17.149426 -2.452E-07 5.27 5 6.897E-06 5.690E-07 -17.149426 -4.496E-08 5.29 6 3.284E-06 1.992E-07 -17.149426 -7.469E-09 5.30 7 1.493E-06 9.819E-08 -17.149426 -1.071E-09 5.29 8 1.214E-06 5.828E-08 -17.149426 3.293E-10 5.29 9 3.263E-07 2.693E-08 -17.149426 -7.153E-10 5.29 10 1.413E-07 1.238E-08 -17.149426 3.997E-10 5.29 11 4.422E-08 5.760E-09 -17.149426 -1.070E-10 5.30 12 2.999E-08 7.217E-09 -17.149426 -3.337E-10 5.29 13 6.488E-08 7.105E-09 -17.149426 5.321E-11 5.37 14 2.486E-08 4.259E-09 -17.149426 1.208E-10 5.37 15 2.383E-08 3.208E-09 -17.149426 -4.088E-10 5.38 16 1.954E-08 2.016E-09 -17.149426 -1.516E-11 5.37 17 1.904E-08 1.696E-09 -17.149426 1.321E-11 5.37 18 1.625E-08 1.824E-09 -17.149426 2.217E-10 5.37 19 1.462E-08 1.773E-09 -17.149426 6.155E-10 5.37 20 1.284E-08 1.597E-09 -17.149426 2.501E-10 5.38 21 1.272E-08 1.066E-09 -17.149426 -6.563E-11 5.37 22 1.238E-08 1.028E-09 -17.149426 -4.643E-11 5.38 23 1.148E-08 1.343E-09 -17.149426 -5.766E-11 5.36 24 9.831E-09 1.375E-09 -17.149426 -1.746E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5398 12.0454 12.5000 1.142E-04 1.003E-04 3.859E-08 2 H 13.9395 13.2452 12.5000 -1.448E-04 -1.275E-04 3.703E-10 3 H 11.0364 13.1132 12.5000 -3.057E-05 2.530E-05 -2.465E-10 **************************************************************** *** TOTAL STEP NR. 763 GEOMETRY STEP NR. 27 *** *** GNMAX= 1.447859E-04 [1.86E-03] ETOT= -17.149426 *** *** GNORM= 8.293292E-05 DETOT= 6.788E-09 *** *** CNSTR= 0.000000E+00 TCPU= 127.80 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149426 TO -17.149426 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0004333 PREDICTED STEP SIZE: 0.0008666 PERFORMED STEP SIZE: 0.0004333 INVERTING L-BFGS DIRECTION 1 4.060E-05 1.276E-05 -17.149423 2.971E-06 5.22 2 3.366E-05 3.729E-06 -17.149426 -2.699E-06 5.23 3 6.824E-06 2.115E-06 -17.149426 -2.094E-07 5.25 4 8.329E-06 7.845E-07 -17.149426 -6.116E-08 5.27 5 3.364E-06 2.847E-07 -17.149426 -1.110E-08 5.29 6 1.640E-06 9.939E-08 -17.149426 -1.872E-09 5.29 7 7.439E-07 4.902E-08 -17.149426 -4.774E-10 5.29 8 6.066E-07 2.917E-08 -17.149426 -2.248E-10 5.29 9 3.262E-07 1.511E-08 -17.149426 -8.247E-11 5.30 10 2.357E-07 7.945E-09 -17.149426 -1.453E-10 5.29 11 1.056E-07 4.335E-09 -17.149426 4.975E-10 5.31 12 2.680E-08 2.873E-09 -17.149426 -2.064E-12 5.29 13 1.087E-08 2.462E-09 -17.149426 -5.358E-10 5.37 14 1.128E-08 2.083E-09 -17.149426 3.388E-10 5.37 15 1.021E-08 2.098E-09 -17.149426 1.684E-12 5.37 16 9.544E-09 1.679E-09 -17.149426 -2.210E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5407 12.0455 12.5000 1.928E-04 1.556E-04 1.007E-07 2 H 13.9399 13.2456 12.5000 -2.133E-04 -1.876E-04 -1.237E-09 3 H 11.0369 13.1128 12.5000 -4.071E-05 3.151E-05 8.991E-10 **************************************************************** *** TOTAL STEP NR. 779 GEOMETRY STEP NR. 28 *** *** GNMAX= 2.132893E-04 [9.31E-04] ETOT= -17.149426 *** *** GNORM= 1.268101E-04 DETOT= -1.292E-08 *** *** CNSTR= 0.000000E+00 TCPU= 84.82 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0010832 PREDICTED STEP SIZE: 0.0000439 PERFORMED STEP SIZE: 0.0000439 INVERTING L-BFGS DIRECTION 1 4.655E-06 1.548E-06 -17.149426 3.771E-08 5.21 2 4.445E-06 4.539E-07 -17.149426 -4.026E-08 5.23 3 7.402E-07 2.655E-07 -17.149426 -2.726E-09 5.26 4 9.941E-07 1.040E-07 -17.149426 -9.591E-10 5.27 5 4.384E-07 3.742E-08 -17.149426 -2.742E-10 5.30 6 2.297E-07 1.306E-08 -17.149426 -5.904E-10 5.29 7 1.040E-07 6.585E-09 -17.149426 2.038E-10 5.29 8 4.509E-08 3.990E-09 -17.149426 4.073E-10 5.30 9 1.288E-08 2.940E-09 -17.149426 -8.823E-10 5.29 10 1.304E-08 2.294E-09 -17.149426 6.320E-10 5.37 11 1.105E-08 2.080E-09 -17.149426 3.811E-10 5.37 12 9.403E-09 1.559E-09 -17.149426 -2.321E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5407 12.0455 12.5000 1.804E-04 1.461E-04 8.674E-08 2 H 13.9399 13.2456 12.5000 -2.015E-04 -1.776E-04 -3.070E-10 3 H 11.0369 13.1128 12.5000 -4.022E-05 3.098E-05 8.140E-10 **************************************************************** *** TOTAL STEP NR. 791 GEOMETRY STEP NR. 29 *** *** GNMAX= 2.015270E-04 [3.57E-05] ETOT= -17.149426 *** *** GNORM= 1.195400E-04 DETOT= -6.586E-09 *** *** CNSTR= 0.000000E+00 TCPU= 63.57 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0000548 PREDICTED STEP SIZE: 0.0021061 PERFORMED STEP SIZE: 0.0000548 1 4.248E-06 1.307E-06 -17.149426 2.574E-08 5.22 2 3.316E-06 3.817E-07 -17.149426 -2.738E-08 5.23 3 6.889E-07 2.123E-07 -17.149426 -2.588E-09 5.26 4 7.445E-07 7.769E-08 -17.149426 -7.882E-10 5.27 5 3.428E-07 2.755E-08 -17.149426 1.443E-10 5.29 6 1.052E-07 1.099E-08 -17.149426 -2.973E-10 5.29 7 2.554E-08 5.136E-09 -17.149426 -3.873E-10 5.30 8 2.067E-08 3.575E-09 -17.149426 -1.121E-10 5.37 9 1.397E-08 2.855E-09 -17.149426 5.657E-10 5.37 10 1.159E-08 2.143E-09 -17.149426 3.459E-10 5.37 11 9.291E-09 1.715E-09 -17.149426 -3.098E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5407 12.0455 12.5000 1.759E-04 1.428E-04 7.018E-08 2 H 13.9399 13.2456 12.5000 -1.975E-04 -1.742E-04 -1.168E-09 3 H 11.0369 13.1128 12.5000 -4.009E-05 3.087E-05 1.529E-09 **************************************************************** *** TOTAL STEP NR. 802 GEOMETRY STEP NR. 30 *** *** GNMAX= 1.975288E-04 [3.21E-05] ETOT= -17.149426 *** *** GNORM= 1.170390E-04 DETOT= -5.073E-09 *** *** CNSTR= 0.000000E+00 TCPU= 58.36 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0000685 PREDICTED STEP SIZE: 0.0192337 PERFORMED STEP SIZE: 0.0000685 1 5.673E-06 1.751E-06 -17.149426 5.103E-08 5.21 2 4.524E-06 5.114E-07 -17.149426 -5.101E-08 5.23 3 9.159E-07 2.859E-07 -17.149426 -3.813E-09 5.25 4 1.064E-06 1.046E-07 -17.149426 -8.578E-10 5.27 5 4.673E-07 3.750E-08 -17.149426 5.479E-11 5.29 6 1.570E-07 1.480E-08 -17.149426 -7.595E-10 5.29 7 3.563E-08 6.603E-09 -17.149426 7.619E-10 5.29 8 1.895E-08 3.722E-09 -17.149426 -2.349E-10 5.29 9 1.719E-08 3.261E-09 -17.149426 -4.785E-10 5.37 10 1.177E-08 2.519E-09 -17.149426 5.378E-11 5.37 11 7.128E-09 1.725E-09 -17.149426 2.534E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5408 12.0455 12.5000 1.734E-04 1.407E-04 6.597E-08 2 H 13.9399 13.2457 12.5000 -1.951E-04 -1.722E-04 -1.864E-10 3 H 11.0369 13.1127 12.5000 -4.007E-05 3.084E-05 4.819E-10 **************************************************************** *** TOTAL STEP NR. 813 GEOMETRY STEP NR. 31 *** *** GNMAX= 1.950573E-04 [4.30E-05] ETOT= -17.149426 *** *** GNORM= 1.155311E-04 DETOT= -5.000E-09 *** *** CNSTR= 0.000000E+00 TCPU= 58.27 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0000857 PREDICTED STEP SIZE: 0.0204162 PERFORMED STEP SIZE: 0.0000857 1 7.193E-06 2.222E-06 -17.149426 8.504E-08 5.21 2 5.713E-06 6.492E-07 -17.149426 -8.179E-08 5.23 3 1.154E-06 3.633E-07 -17.149426 -5.863E-09 5.25 4 1.403E-06 1.330E-07 -17.149426 -1.921E-09 5.28 5 5.813E-07 4.783E-08 -17.149426 -5.240E-10 5.29 6 3.242E-07 1.711E-08 -17.149426 -5.921E-11 5.28 7 1.570E-07 8.696E-09 -17.149426 7.435E-11 5.30 8 6.860E-08 4.817E-09 -17.149426 2.338E-11 5.29 9 1.042E-08 3.015E-09 -17.149426 3.770E-10 5.29 10 1.080E-08 2.458E-09 -17.149426 -1.954E-10 5.37 11 8.777E-09 1.951E-09 -17.149426 -2.858E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5408 12.0455 12.5000 1.716E-04 1.390E-04 6.467E-08 2 H 13.9399 13.2457 12.5000 -1.928E-04 -1.703E-04 -5.675E-10 3 H 11.0370 13.1127 12.5000 -3.997E-05 3.075E-05 1.178E-10 **************************************************************** *** TOTAL STEP NR. 824 GEOMETRY STEP NR. 32 *** *** GNMAX= 1.928311E-04 [5.46E-05] ETOT= -17.149426 *** *** GNORM= 1.142608E-04 DETOT= -5.129E-09 *** *** CNSTR= 0.000000E+00 TCPU= 58.19 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0001071 PREDICTED STEP SIZE: 0.0098876 PERFORMED STEP SIZE: 0.0001071 1 8.930E-06 2.757E-06 -17.149426 1.320E-07 5.21 2 7.100E-06 8.055E-07 -17.149426 -1.253E-07 5.23 3 1.463E-06 4.506E-07 -17.149426 -9.488E-09 5.25 4 1.761E-06 1.646E-07 -17.149426 -2.933E-09 5.27 5 7.258E-07 5.912E-08 -17.149426 -6.005E-10 5.30 6 4.012E-07 2.111E-08 -17.149426 2.402E-10 5.29 7 7.794E-08 1.024E-08 -17.149426 1.729E-10 5.29 8 3.243E-08 5.711E-09 -17.149426 -7.586E-10 5.30 9 4.067E-08 7.494E-09 -17.149426 4.157E-10 5.29 10 1.154E-08 1.959E-09 -17.149426 3.741E-11 5.29 11 1.016E-08 2.106E-09 -17.149426 -2.131E-11 5.37 12 8.709E-09 1.668E-09 -17.149426 -4.797E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5409 12.0455 12.5000 1.678E-04 1.375E-04 5.219E-08 2 H 13.9400 13.2458 12.5000 -1.903E-04 -1.681E-04 -5.114E-10 3 H 11.0370 13.1127 12.5000 -3.904E-05 3.006E-05 2.805E-10 **************************************************************** *** TOTAL STEP NR. 836 GEOMETRY STEP NR. 33 *** *** GNMAX= 1.902691E-04 [6.77E-05] ETOT= -17.149426 *** *** GNORM= 1.125380E-04 DETOT= -6.706E-09 *** *** CNSTR= 0.000000E+00 TCPU= 63.48 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0001339 PREDICTED STEP SIZE: 0.2325405 PERFORMED STEP SIZE: 0.0001339 1 1.125E-05 3.476E-06 -17.149426 2.133E-07 5.21 2 9.012E-06 1.015E-06 -17.149426 -1.998E-07 5.23 3 1.842E-06 5.682E-07 -17.149426 -1.584E-08 5.26 4 2.077E-06 2.074E-07 -17.149426 -3.942E-09 5.27 5 9.127E-07 7.437E-08 -17.149426 -8.914E-10 5.29 6 4.978E-07 2.652E-08 -17.149426 -3.618E-10 5.29 7 2.378E-07 1.334E-08 -17.149426 -1.101E-12 5.29 8 1.860E-07 7.954E-09 -17.149426 -9.314E-11 5.29 9 9.513E-08 4.555E-09 -17.149426 1.072E-10 5.30 10 3.285E-08 2.726E-09 -17.149426 -1.155E-10 5.29 11 1.055E-08 2.287E-09 -17.149426 7.806E-11 5.28 12 9.071E-09 1.732E-09 -17.149426 1.964E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5410 12.0455 12.5000 1.642E-04 1.359E-04 4.419E-08 2 H 13.9400 13.2458 12.5000 -1.875E-04 -1.658E-04 -9.417E-10 3 H 11.0371 13.1126 12.5000 -3.813E-05 2.937E-05 8.121E-10 **************************************************************** *** TOTAL STEP NR. 848 GEOMETRY STEP NR. 34 *** *** GNMAX= 1.875257E-04 [8.53E-05] ETOT= -17.149426 *** *** GNORM= 1.107736E-04 DETOT= -7.272E-09 *** *** CNSTR= 0.000000E+00 TCPU= 63.40 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0001673 PREDICTED STEP SIZE: 0.0351920 PERFORMED STEP SIZE: 0.0001673 1 1.414E-05 4.372E-06 -17.149426 3.400E-07 5.21 2 1.130E-05 1.277E-06 -17.149426 -3.161E-07 5.23 3 2.282E-06 7.154E-07 -17.149426 -2.431E-08 5.25 4 2.624E-06 2.617E-07 -17.149426 -7.527E-09 5.27 5 1.150E-06 9.395E-08 -17.149426 -8.786E-10 5.30 6 6.092E-07 3.344E-08 -17.149426 -3.529E-10 5.29 7 2.902E-07 1.672E-08 -17.149426 -1.728E-10 5.29 8 2.302E-07 9.887E-09 -17.149426 -2.239E-10 5.29 9 1.175E-07 5.422E-09 -17.149426 3.114E-10 5.29 10 4.108E-08 3.115E-09 -17.149426 -1.424E-11 5.29 11 1.058E-08 2.254E-09 -17.149426 -6.433E-10 5.29 12 1.213E-08 2.007E-09 -17.149426 4.951E-10 5.37 13 7.266E-09 1.466E-09 -17.149426 2.653E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5411 12.0455 12.5000 1.605E-04 1.339E-04 3.295E-08 2 H 13.9401 13.2459 12.5000 -1.844E-04 -1.632E-04 -6.938E-10 3 H 11.0371 13.1126 12.5000 -3.742E-05 2.883E-05 5.138E-10 **************************************************************** *** TOTAL STEP NR. 861 GEOMETRY STEP NR. 35 *** *** GNMAX= 1.843835E-04 [1.07E-04] ETOT= -17.149426 *** *** GNORM= 1.088021E-04 DETOT= -9.173E-09 *** *** CNSTR= 0.000000E+00 TCPU= 68.77 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0002092 PREDICTED STEP SIZE: 0.0345179 PERFORMED STEP SIZE: 0.0002092 1 1.774E-05 5.485E-06 -17.149426 5.380E-07 5.21 2 1.413E-05 1.603E-06 -17.149426 -4.982E-07 5.23 3 2.930E-06 8.981E-07 -17.149426 -3.797E-08 5.25 4 3.450E-06 3.284E-07 -17.149426 -1.105E-08 5.28 5 1.464E-06 1.179E-07 -17.149426 -1.767E-09 5.29 6 7.636E-07 4.191E-08 -17.149426 -7.498E-10 5.29 7 3.639E-07 2.094E-08 -17.149426 2.746E-10 5.29 8 1.606E-07 1.073E-08 -17.149426 4.136E-10 5.30 9 2.443E-08 5.672E-09 -17.149426 -6.178E-10 5.29 10 2.897E-08 5.337E-09 -17.149426 -1.592E-11 5.37 11 2.746E-08 4.257E-09 -17.149426 -2.901E-10 5.38 12 2.388E-08 4.532E-09 -17.149426 5.356E-10 5.37 13 1.547E-08 2.880E-09 -17.149426 1.309E-10 5.37 14 1.141E-08 1.746E-09 -17.149426 -5.078E-10 5.38 15 9.753E-09 1.793E-09 -17.149426 -1.273E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5412 12.0456 12.5000 1.563E-04 1.315E-04 2.534E-08 2 H 13.9402 13.2460 12.5000 -1.808E-04 -1.602E-04 2.536E-11 3 H 11.0372 13.1125 12.5000 -3.668E-05 2.830E-05 -3.743E-10 **************************************************************** *** TOTAL STEP NR. 876 GEOMETRY STEP NR. 36 *** *** GNMAX= 1.807953E-04 [1.35E-04] ETOT= -17.149426 *** *** GNORM= 1.065649E-04 DETOT= -1.185E-08 *** *** CNSTR= 0.000000E+00 TCPU= 79.69 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0002615 PREDICTED STEP SIZE: 0.0402029 PERFORMED STEP SIZE: 0.0002615 1 2.222E-05 6.875E-06 -17.149426 8.492E-07 5.22 2 1.793E-05 2.009E-06 -17.149426 -7.817E-07 5.23 3 3.603E-06 1.126E-06 -17.149426 -5.962E-08 5.25 4 4.374E-06 4.124E-07 -17.149426 -1.746E-08 5.27 5 1.826E-06 1.485E-07 -17.149426 -2.869E-09 5.29 6 9.341E-07 5.269E-08 -17.149426 -5.398E-10 5.30 7 4.416E-07 2.621E-08 -17.149426 -8.936E-10 5.29 8 3.534E-07 1.540E-08 -17.149426 7.851E-10 5.29 9 9.437E-08 7.389E-09 -17.149426 -4.279E-10 5.29 10 3.564E-08 3.841E-09 -17.149426 -4.015E-11 5.29 11 1.364E-08 2.691E-09 -17.149426 -3.026E-10 5.29 12 1.188E-08 2.336E-09 -17.149426 6.837E-10 5.37 13 6.198E-09 1.438E-09 -17.149426 -8.114E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5414 12.0456 12.5000 1.513E-04 1.288E-04 6.740E-09 2 H 13.9403 13.2461 12.5000 -1.767E-04 -1.567E-04 3.043E-10 3 H 11.0373 13.1124 12.5000 -3.582E-05 2.765E-05 -5.350E-10 **************************************************************** *** TOTAL STEP NR. 889 GEOMETRY STEP NR. 37 *** *** GNMAX= 1.766911E-04 [1.69E-04] ETOT= -17.149426 *** *** GNORM= 1.039815E-04 DETOT= -1.325E-08 *** *** CNSTR= 0.000000E+00 TCPU= 68.77 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149426 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0003268 PREDICTED STEP SIZE: 0.0567236 PERFORMED STEP SIZE: 0.0003268 1 2.784E-05 8.615E-06 -17.149425 1.339E-06 5.21 2 2.242E-05 2.517E-06 -17.149426 -1.229E-06 5.24 3 4.478E-06 1.411E-06 -17.149426 -9.424E-08 5.25 4 5.399E-06 5.168E-07 -17.149427 -2.714E-08 5.27 5 2.266E-06 1.860E-07 -17.149427 -4.647E-09 5.29 6 1.245E-06 6.600E-08 -17.149427 -6.600E-10 5.30 7 5.878E-07 3.287E-08 -17.149427 -4.729E-10 5.29 8 4.609E-07 1.925E-08 -17.149427 -2.724E-10 5.29 9 2.376E-07 1.007E-08 -17.149427 1.924E-10 5.29 10 8.455E-08 4.989E-09 -17.149427 -3.760E-10 5.29 11 1.971E-08 2.693E-09 -17.149427 8.979E-10 5.29 12 1.579E-08 2.481E-09 -17.149427 -5.448E-10 5.37 13 1.065E-08 1.990E-09 -17.149427 2.701E-10 5.37 14 7.406E-09 1.661E-09 -17.149427 -3.107E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5416 12.0456 12.5000 1.456E-04 1.256E-04 -1.401E-08 2 H 13.9404 13.2462 12.5000 -1.720E-04 -1.528E-04 -3.271E-10 3 H 11.0374 13.1123 12.5000 -3.487E-05 2.694E-05 -5.168E-10 **************************************************************** *** TOTAL STEP NR. 903 GEOMETRY STEP NR. 38 *** *** GNMAX= 1.719917E-04 [2.11E-04] ETOT= -17.149427 *** *** GNORM= 1.010096E-04 DETOT= -1.740E-08 *** *** CNSTR= 0.000000E+00 TCPU= 74.14 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149426 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0004086 PREDICTED STEP SIZE: 0.1145529 PERFORMED STEP SIZE: 0.0004086 1 3.487E-05 1.079E-05 -17.149424 2.107E-06 5.21 2 2.803E-05 3.153E-06 -17.149426 -1.928E-06 5.23 3 5.568E-06 1.768E-06 -17.149426 -1.480E-07 5.25 4 6.746E-06 6.476E-07 -17.149427 -4.307E-08 5.28 5 2.905E-06 2.329E-07 -17.149427 -7.131E-09 5.29 6 1.526E-06 8.275E-08 -17.149427 -1.298E-09 5.29 7 7.140E-07 4.110E-08 -17.149427 -8.403E-10 5.29 8 5.639E-07 2.407E-08 -17.149427 1.948E-10 5.29 9 1.509E-07 1.120E-08 -17.149427 3.985E-10 5.29 10 3.136E-08 5.522E-09 -17.149427 -2.795E-10 5.30 11 2.152E-08 4.738E-09 -17.149427 2.604E-11 5.29 12 1.429E-08 3.109E-09 -17.149427 8.797E-11 5.37 13 1.450E-08 2.300E-09 -17.149427 1.355E-10 5.37 14 1.399E-08 1.810E-09 -17.149427 -1.530E-10 5.37 15 1.270E-08 1.650E-09 -17.149427 -1.435E-10 5.37 16 1.134E-08 1.749E-09 -17.149427 -7.286E-11 5.38 17 1.092E-08 1.463E-09 -17.149427 6.022E-12 5.37 18 1.137E-08 1.498E-09 -17.149427 3.837E-10 5.37 19 1.095E-08 1.289E-09 -17.149427 -1.180E-10 5.37 20 1.027E-08 1.734E-09 -17.149427 1.476E-10 5.37 21 9.567E-09 1.211E-09 -17.149427 -1.240E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5419 12.0456 12.5000 1.390E-04 1.223E-04 -3.721E-08 2 H 13.9406 13.2464 12.5000 -1.668E-04 -1.483E-04 4.941E-10 3 H 11.0376 13.1122 12.5000 -3.355E-05 2.597E-05 -1.235E-09 **************************************************************** *** TOTAL STEP NR. 924 GEOMETRY STEP NR. 39 *** *** GNMAX= 1.667569E-04 [2.65E-04] ETOT= -17.149427 *** *** GNORM= 9.768953E-05 DETOT= -2.052E-08 *** *** CNSTR= 0.000000E+00 TCPU= 111.74 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0005107 PREDICTED STEP SIZE: 0.0866737 PERFORMED STEP SIZE: 0.0005107 1 4.366E-05 1.352E-05 -17.149423 3.313E-06 5.21 2 3.506E-05 3.949E-06 -17.149426 -3.025E-06 5.23 3 6.893E-06 2.215E-06 -17.149426 -2.322E-07 5.24 4 8.454E-06 8.105E-07 -17.149427 -6.695E-08 5.27 5 3.574E-06 2.911E-07 -17.149427 -1.160E-08 5.29 6 1.876E-06 1.036E-07 -17.149427 -2.570E-09 5.30 7 8.712E-07 5.138E-08 -17.149427 -7.265E-10 5.29 8 6.956E-07 3.006E-08 -17.149427 4.615E-10 5.29 9 1.869E-07 1.395E-08 -17.149427 -4.266E-10 5.30 10 7.462E-08 6.500E-09 -17.149427 4.515E-10 5.28 11 2.051E-08 3.479E-09 -17.149427 9.684E-11 5.30 12 1.576E-08 2.622E-09 -17.149427 -4.409E-10 5.37 13 1.414E-08 2.279E-09 -17.149427 8.347E-11 5.38 14 1.402E-08 2.069E-09 -17.149427 1.451E-10 5.37 15 1.193E-08 1.806E-09 -17.149427 -3.255E-10 5.37 16 1.158E-08 1.741E-09 -17.149427 2.422E-10 5.37 17 1.089E-08 1.682E-09 -17.149427 -5.004E-11 5.37 18 1.091E-08 1.570E-09 -17.149427 3.460E-11 5.39 19 1.032E-08 1.450E-09 -17.149427 8.989E-11 5.37 20 1.030E-08 1.254E-09 -17.149427 -4.329E-10 5.37 21 9.979E-09 1.208E-09 -17.149427 2.391E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5422 12.0456 12.5000 1.315E-04 1.185E-04 -5.864E-08 2 H 13.9408 13.2466 12.5000 -1.608E-04 -1.433E-04 9.355E-10 3 H 11.0378 13.1120 12.5000 -3.196E-05 2.484E-05 -1.355E-09 **************************************************************** *** TOTAL STEP NR. 945 GEOMETRY STEP NR. 40 *** *** GNMAX= 1.608329E-04 [3.32E-04] ETOT= -17.149427 *** *** GNORM= 9.392158E-05 DETOT= -2.592E-08 *** *** CNSTR= 0.000000E+00 TCPU= 111.78 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0006384 PREDICTED STEP SIZE: 0.1055644 PERFORMED STEP SIZE: 0.0006384 1 5.467E-05 1.693E-05 -17.149421 5.204E-06 5.22 2 4.386E-05 4.946E-06 -17.149426 -4.742E-06 5.23 3 8.923E-06 2.774E-06 -17.149426 -3.648E-07 5.25 4 1.067E-05 1.016E-06 -17.149427 -1.060E-07 5.28 5 4.515E-06 3.652E-07 -17.149427 -1.849E-08 5.29 6 2.354E-06 1.296E-07 -17.149427 -3.351E-09 5.29 7 1.099E-06 6.439E-08 -17.149427 -6.077E-10 5.29 8 8.736E-07 3.764E-08 -17.149427 7.663E-11 5.29 9 2.344E-07 1.740E-08 -17.149427 2.379E-11 5.30 10 4.769E-08 8.242E-09 -17.149427 1.248E-10 5.29 11 3.775E-08 4.266E-09 -17.149427 1.162E-10 5.29 12 2.806E-08 3.191E-09 -17.149427 -7.173E-11 5.29 13 1.973E-08 3.734E-09 -17.149427 1.407E-10 5.37 14 1.824E-08 3.579E-09 -17.149427 -1.653E-10 5.37 15 1.938E-08 3.553E-09 -17.149427 -1.582E-10 5.38 16 2.374E-08 4.256E-09 -17.149427 -1.868E-10 5.37 17 1.869E-08 2.573E-09 -17.149427 3.389E-10 5.37 18 1.697E-08 2.230E-09 -17.149427 -1.275E-10 5.37 19 1.564E-08 1.810E-09 -17.149427 -3.573E-11 5.37 20 1.342E-08 2.568E-09 -17.149427 -1.781E-10 5.37 21 2.015E-08 2.996E-09 -17.149427 3.952E-10 5.38 22 2.708E-08 5.204E-09 -17.149427 -3.921E-10 5.38 23 1.699E-08 3.452E-09 -17.149427 6.005E-10 5.37 24 9.090E-09 1.775E-09 -17.149427 -6.327E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5426 12.0456 12.5000 1.229E-04 1.142E-04 -8.566E-08 2 H 13.9410 13.2469 12.5000 -1.540E-04 -1.375E-04 2.451E-11 3 H 11.0380 13.1118 12.5000 -3.014E-05 2.356E-05 -1.266E-09 **************************************************************** *** TOTAL STEP NR. 969 GEOMETRY STEP NR. 41 *** *** GNMAX= 1.540248E-04 [4.15E-04] ETOT= -17.149427 *** *** GNORM= 8.958983E-05 DETOT= -3.096E-08 *** *** CNSTR= 0.000000E+00 TCPU= 127.80 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0007980 PREDICTED STEP SIZE: 0.1229305 PERFORMED STEP SIZE: 0.0007980 1 6.843E-05 2.119E-05 -17.149418 8.167E-06 5.21 2 5.488E-05 6.192E-06 -17.149426 -7.435E-06 5.23 3 1.114E-05 3.474E-06 -17.149426 -5.702E-07 5.26 4 1.334E-05 1.271E-06 -17.149427 -1.661E-07 5.27 5 5.690E-06 4.569E-07 -17.149427 -2.916E-08 5.29 6 2.987E-06 1.623E-07 -17.149427 -5.277E-09 5.29 7 1.415E-06 8.054E-08 -17.149427 -6.100E-10 5.30 8 1.128E-06 4.709E-08 -17.149427 1.216E-10 5.29 9 3.027E-07 2.173E-08 -17.149427 -6.063E-10 5.29 10 1.197E-07 9.859E-09 -17.149427 3.341E-10 5.29 11 3.287E-08 4.554E-09 -17.149427 -1.538E-10 5.30 12 2.047E-08 3.772E-09 -17.149427 -3.402E-10 5.29 13 1.725E-08 2.851E-09 -17.149427 4.303E-10 5.37 14 1.549E-08 2.251E-09 -17.149427 4.209E-10 5.37 15 1.444E-08 1.763E-09 -17.149427 -2.151E-10 5.37 16 1.281E-08 1.723E-09 -17.149427 -6.042E-10 5.38 17 1.147E-08 1.619E-09 -17.149427 -1.757E-10 5.36 18 9.139E-09 1.764E-09 -17.149427 3.870E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5431 12.0457 12.5000 1.129E-04 1.091E-04 -1.187E-07 2 H 13.9413 13.2472 12.5000 -1.461E-04 -1.308E-04 1.109E-09 3 H 11.0384 13.1115 12.5000 -2.805E-05 2.214E-05 -1.435E-09 **************************************************************** *** TOTAL STEP NR. 987 GEOMETRY STEP NR. 42 *** *** GNMAX= 1.461229E-04 [5.20E-04] ETOT= -17.149427 *** *** GNORM= 8.458590E-05 DETOT= -3.914E-08 *** *** CNSTR= 0.000000E+00 TCPU= 95.55 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0009975 PREDICTED STEP SIZE: 0.1273328 PERFORMED STEP SIZE: 0.0009975 1 8.563E-05 2.652E-05 -17.149414 1.281E-05 5.21 2 6.871E-05 7.750E-06 -17.149425 -1.165E-05 5.24 3 1.394E-05 4.348E-06 -17.149426 -8.939E-07 5.25 4 1.668E-05 1.592E-06 -17.149427 -2.607E-07 5.27 5 7.141E-06 5.725E-07 -17.149427 -4.557E-08 5.29 6 3.756E-06 2.032E-07 -17.149427 -7.905E-09 5.29 7 1.771E-06 1.008E-07 -17.149427 -1.361E-09 5.29 8 1.389E-06 5.898E-08 -17.149427 1.990E-10 5.29 9 3.716E-07 2.715E-08 -17.149427 -5.380E-11 5.29 10 1.511E-07 1.212E-08 -17.149427 -2.497E-10 5.30 11 1.154E-07 5.622E-09 -17.149427 2.114E-10 5.29 12 2.386E-08 3.642E-09 -17.149427 1.922E-10 5.29 13 2.260E-08 2.893E-09 -17.149427 -2.500E-10 5.38 14 1.939E-08 2.257E-09 -17.149427 -2.416E-10 5.37 15 2.708E-08 4.560E-09 -17.149427 1.523E-10 5.37 16 2.925E-08 4.781E-09 -17.149427 3.070E-11 5.37 17 3.141E-08 4.874E-09 -17.149427 -3.529E-10 5.38 18 2.210E-08 3.226E-09 -17.149427 5.514E-10 5.37 19 1.621E-08 2.082E-09 -17.149427 -1.766E-10 5.37 20 1.383E-08 2.072E-09 -17.149427 -3.961E-10 5.37 21 2.101E-08 3.505E-09 -17.149427 5.478E-10 5.38 22 2.056E-08 3.950E-09 -17.149427 -3.939E-10 5.37 23 1.415E-08 2.717E-09 -17.149427 3.864E-11 5.37 24 9.532E-09 1.743E-09 -17.149427 -2.358E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5438 12.0457 12.5000 1.014E-04 1.032E-04 -1.631E-07 2 H 13.9417 13.2476 12.5000 -1.369E-04 -1.228E-04 9.418E-11 3 H 11.0388 13.1112 12.5000 -2.565E-05 2.051E-05 -1.606E-09 **************************************************************** *** TOTAL STEP NR. 1011 GEOMETRY STEP NR. 43 *** *** GNMAX= 1.369059E-04 [6.51E-04] ETOT= -17.149427 *** *** GNORM= 7.876450E-05 DETOT= -4.795E-08 *** *** CNSTR= 0.000000E+00 TCPU= 127.79 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0012468 PREDICTED STEP SIZE: 0.1373244 PERFORMED STEP SIZE: 0.0012468 1 1.071E-04 3.319E-05 -17.149407 2.007E-05 5.21 2 8.604E-05 9.698E-06 -17.149425 -1.824E-05 5.23 3 1.743E-05 5.443E-06 -17.149426 -1.400E-06 5.25 4 2.084E-05 1.993E-06 -17.149427 -4.081E-07 5.27 5 8.721E-06 7.171E-07 -17.149427 -7.115E-08 5.29 6 4.680E-06 2.545E-07 -17.149427 -1.236E-08 5.30 7 2.180E-06 1.262E-07 -17.149427 -1.763E-09 5.29 8 1.723E-06 7.381E-08 -17.149427 -4.815E-10 5.28 9 8.870E-07 3.802E-08 -17.149427 -5.757E-10 5.30 10 6.083E-07 1.916E-08 -17.149427 5.121E-10 5.29 11 1.794E-07 8.972E-09 -17.149427 -8.711E-10 5.29 12 3.285E-08 4.835E-09 -17.149427 5.411E-10 5.30 13 2.355E-08 3.404E-09 -17.149427 -4.187E-11 5.30 14 1.930E-08 3.263E-09 -17.149427 1.541E-10 5.37 15 1.962E-08 3.153E-09 -17.149427 -2.457E-10 5.37 16 1.253E-08 2.415E-09 -17.149427 -2.992E-10 5.37 17 9.901E-09 2.134E-09 -17.149427 3.892E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5446 12.0458 12.5000 8.839E-05 9.613E-05 -2.055E-07 2 H 13.9421 13.2481 12.5000 -1.261E-04 -1.135E-04 5.502E-10 3 H 11.0392 13.1108 12.5000 -2.287E-05 1.864E-05 -2.225E-09 **************************************************************** *** TOTAL STEP NR. 1028 GEOMETRY STEP NR. 44 *** *** GNMAX= 1.260653E-04 [8.15E-04] ETOT= -17.149427 *** *** GNORM= 7.203448E-05 DETOT= -5.837E-08 *** *** CNSTR= 0.000000E+00 TCPU= 90.10 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0015585 PREDICTED STEP SIZE: 0.0777932 PERFORMED STEP SIZE: 0.0015585 1 1.341E-04 4.153E-05 -17.149395 3.145E-05 5.21 2 1.078E-04 1.214E-05 -17.149424 -2.856E-05 5.23 3 2.092E-05 6.811E-06 -17.149426 -2.194E-06 5.25 4 2.609E-05 2.494E-06 -17.149427 -6.385E-07 5.28 5 1.118E-05 8.968E-07 -17.149427 -1.126E-07 5.29 6 5.926E-06 3.188E-07 -17.149427 -1.863E-08 5.29 7 2.800E-06 1.579E-07 -17.149427 -3.274E-09 5.30 8 2.226E-06 9.239E-08 -17.149427 -6.006E-10 5.29 9 1.165E-06 4.762E-08 -17.149427 -5.520E-10 5.28 10 7.909E-07 2.395E-08 -17.149427 -1.180E-10 5.29 11 3.241E-07 1.205E-08 -17.149427 3.951E-10 5.29 12 8.298E-08 6.333E-09 -17.149427 8.386E-11 5.30 13 2.920E-08 4.134E-09 -17.149427 -2.231E-10 5.30 14 2.969E-08 6.414E-09 -17.149427 9.412E-11 5.37 15 2.378E-08 5.725E-09 -17.149427 3.708E-10 5.37 16 1.656E-08 2.391E-09 -17.149427 -3.025E-10 5.37 17 1.462E-08 1.605E-09 -17.149427 -1.282E-10 5.37 18 1.162E-08 1.713E-09 -17.149427 -1.032E-10 5.37 19 1.007E-08 1.371E-09 -17.149427 1.951E-10 5.37 20 8.982E-09 8.930E-10 -17.149427 6.732E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5456 12.0458 12.5000 7.241E-05 8.741E-05 -2.707E-07 2 H 13.9427 13.2488 12.5000 -1.132E-04 -1.024E-04 2.050E-09 3 H 11.0399 13.1103 12.5000 -1.988E-05 1.672E-05 -1.900E-09 **************************************************************** *** TOTAL STEP NR. 1048 GEOMETRY STEP NR. 45 *** *** GNMAX= 1.132201E-04 [1.02E-03] ETOT= -17.149427 *** *** GNORM= 6.400394E-05 DETOT= -7.226E-08 *** *** CNSTR= 0.000000E+00 TCPU= 106.22 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0019482 PREDICTED STEP SIZE: 0.2825947 PERFORMED STEP SIZE: 0.0019482 1 1.677E-04 5.195E-05 -17.149378 4.924E-05 5.21 2 1.351E-04 1.518E-05 -17.149422 -4.469E-05 5.24 3 2.628E-05 8.521E-06 -17.149426 -3.433E-06 5.25 4 3.223E-05 3.119E-06 -17.149427 -9.994E-07 5.27 5 1.375E-05 1.121E-06 -17.149427 -1.759E-07 5.29 6 7.718E-06 3.991E-07 -17.149427 -3.021E-08 5.29 7 3.690E-06 1.977E-07 -17.149427 -4.480E-09 5.29 8 2.896E-06 1.158E-07 -17.149427 -1.006E-09 5.29 9 1.515E-06 5.955E-08 -17.149427 -1.915E-10 5.29 10 1.026E-06 3.005E-08 -17.149427 -4.470E-10 5.29 11 4.137E-07 1.498E-08 -17.149427 2.897E-10 5.30 12 1.039E-07 7.827E-09 -17.149427 1.276E-10 5.29 13 3.513E-08 4.877E-09 -17.149427 -5.198E-10 5.29 14 1.471E-07 3.443E-08 -17.149427 4.509E-10 5.29 15 1.682E-07 3.228E-08 -17.149427 3.369E-10 5.29 16 9.968E-08 1.199E-08 -17.149427 -1.542E-10 5.30 17 1.637E-08 2.871E-09 -17.149427 -6.029E-10 5.28 18 1.352E-08 2.667E-09 -17.149427 4.484E-10 5.37 19 1.086E-08 1.512E-09 -17.149427 2.071E-11 5.38 20 9.682E-09 9.885E-10 -17.149427 -2.613E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5469 12.0459 12.5000 5.389E-05 7.723E-05 -3.309E-07 2 H 13.9434 13.2496 12.5000 -9.799E-05 -8.926E-05 2.342E-09 3 H 11.0406 13.1096 12.5000 -1.623E-05 1.432E-05 -2.461E-09 **************************************************************** *** TOTAL STEP NR. 1068 GEOMETRY STEP NR. 46 *** *** GNMAX= 9.798928E-05 [1.27E-03] ETOT= -17.149427 *** *** GNORM= 5.467744E-05 DETOT= -8.884E-08 *** *** CNSTR= 0.000000E+00 TCPU= 105.89 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0024352 PREDICTED STEP SIZE: 0.1343741 PERFORMED STEP SIZE: 0.0024352 1 2.097E-04 6.499E-05 -17.149350 7.708E-05 5.22 2 1.694E-04 1.899E-05 -17.149420 -6.992E-05 5.23 3 3.303E-05 1.066E-05 -17.149425 -5.372E-06 5.25 4 4.040E-05 3.906E-06 -17.149427 -1.563E-06 5.27 5 1.720E-05 1.405E-06 -17.149427 -2.772E-07 5.29 6 9.667E-06 4.984E-07 -17.149427 -4.598E-08 5.29 7 4.606E-06 2.473E-07 -17.149427 -7.294E-09 5.30 8 3.630E-06 1.446E-07 -17.149427 -1.452E-09 5.29 9 1.852E-06 7.460E-08 -17.149427 -4.262E-10 5.29 10 1.230E-06 3.774E-08 -17.149427 -5.089E-10 5.30 11 4.925E-07 1.870E-08 -17.149427 -1.641E-11 5.29 12 1.324E-07 1.027E-08 -17.149427 1.801E-11 5.30 13 3.796E-08 6.244E-09 -17.149427 -5.649E-12 5.29 14 3.173E-08 4.221E-09 -17.149427 -1.794E-10 5.29 15 3.995E-08 7.193E-09 -17.149427 -8.136E-13 5.29 16 3.336E-08 5.869E-09 -17.149427 3.043E-11 5.29 17 4.908E-08 1.212E-08 -17.149427 3.413E-10 5.29 18 1.234E-08 2.246E-09 -17.149427 6.491E-10 5.30 19 1.016E-08 2.043E-09 -17.149427 -2.259E-10 5.37 20 7.804E-09 1.480E-09 -17.149427 -2.720E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5485 12.0460 12.5000 3.222E-05 6.506E-05 -4.180E-07 2 H 13.9443 13.2506 12.5000 -7.978E-05 -7.355E-05 1.761E-09 3 H 11.0416 13.1088 12.5000 -1.191E-05 1.151E-05 -3.058E-09 **************************************************************** *** TOTAL STEP NR. 1088 GEOMETRY STEP NR. 47 *** *** GNMAX= 7.978194E-05 [1.59E-03] ETOT= -17.149427 *** *** GNORM= 4.386737E-05 DETOT= -1.085E-07 *** *** CNSTR= 0.000000E+00 TCPU= 105.83 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0030440 PREDICTED STEP SIZE: 0.1051948 PERFORMED STEP SIZE: 0.0030440 1 2.623E-04 8.129E-05 -17.149306 1.206E-04 5.22 2 2.126E-04 2.375E-05 -17.149416 -1.094E-04 5.23 3 4.182E-05 1.333E-05 -17.149424 -8.404E-06 5.26 4 5.113E-05 4.880E-06 -17.149427 -2.445E-06 5.28 5 2.156E-05 1.754E-06 -17.149427 -4.325E-07 5.29 6 1.197E-05 6.231E-07 -17.149427 -7.199E-08 5.29 7 5.728E-06 3.092E-07 -17.149427 -1.210E-08 5.29 8 4.514E-06 1.812E-07 -17.149427 -2.256E-09 5.29 9 2.336E-06 9.340E-08 -17.149427 -6.181E-10 5.30 10 1.541E-06 4.719E-08 -17.149427 -5.756E-10 5.29 11 6.254E-07 2.327E-08 -17.149427 4.919E-10 5.29 12 1.544E-07 1.200E-08 -17.149427 -3.923E-10 5.29 13 5.297E-08 7.239E-09 -17.149427 6.801E-11 5.30 14 4.581E-08 4.803E-09 -17.149427 1.901E-10 5.29 15 3.999E-08 3.661E-09 -17.149427 1.526E-11 5.29 16 3.478E-08 2.823E-09 -17.149427 -9.897E-11 5.29 17 3.071E-08 2.470E-09 -17.149427 3.435E-10 5.29 18 2.576E-08 2.318E-09 -17.149427 -4.602E-10 5.29 19 2.111E-08 2.229E-09 -17.149427 1.010E-10 5.37 20 1.752E-08 1.762E-09 -17.149427 -2.187E-10 5.38 21 1.576E-08 1.334E-09 -17.149427 8.440E-11 5.37 22 1.456E-08 1.019E-09 -17.149427 -5.382E-12 5.37 23 1.346E-08 1.027E-09 -17.149427 1.342E-10 5.39 24 1.201E-08 9.625E-10 -17.149427 -3.887E-12 5.37 25 1.146E-08 1.065E-09 -17.149427 5.242E-11 5.37 26 1.101E-08 9.975E-10 -17.149427 6.697E-11 5.37 27 1.014E-08 8.966E-10 -17.149427 1.579E-10 5.37 28 9.824E-09 7.898E-10 -17.149427 -1.512E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5505 12.0462 12.5000 6.517E-06 5.024E-05 -5.078E-07 2 H 13.9454 13.2518 12.5000 -5.786E-05 -5.462E-05 1.582E-09 3 H 11.0428 13.1078 12.5000 -6.996E-06 8.288E-06 -2.905E-09 **************************************************************** *** TOTAL STEP NR. 1116 GEOMETRY STEP NR. 48 *** *** GNMAX= 5.786197E-05 [1.99E-03] ETOT= -17.149427 *** *** GNORM= 3.164936E-05 DETOT= -1.320E-07 *** *** CNSTR= 0.000000E+00 TCPU= 148.83 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0038050 PREDICTED STEP SIZE: 0.1007283 PERFORMED STEP SIZE: 0.0038050 1 3.281E-04 1.017E-04 -17.149238 1.887E-04 5.21 2 2.631E-04 2.971E-05 -17.149410 -1.711E-04 5.23 3 5.486E-05 1.667E-05 -17.149423 -1.314E-05 5.25 4 6.256E-05 6.105E-06 -17.149426 -3.824E-06 5.27 5 2.678E-05 2.194E-06 -17.149427 -6.765E-07 5.29 6 1.377E-05 7.779E-07 -17.149427 -1.127E-07 5.29 7 6.439E-06 3.865E-07 -17.149427 -1.813E-08 5.29 8 5.141E-06 2.256E-07 -17.149427 -3.980E-09 5.30 9 2.651E-06 1.162E-07 -17.149427 -1.205E-09 5.29 10 1.856E-06 5.828E-08 -17.149427 -2.556E-10 5.29 11 7.987E-07 2.891E-08 -17.149427 -5.991E-11 5.29 12 1.940E-07 1.581E-08 -17.149427 -1.202E-10 5.29 13 1.301E-07 1.026E-08 -17.149427 -1.082E-10 5.29 14 1.333E-07 6.396E-09 -17.149427 3.148E-10 5.29 15 3.330E-08 4.324E-09 -17.149427 -6.968E-10 5.29 16 2.309E-08 3.196E-09 -17.149427 1.400E-10 5.29 17 1.615E-08 2.586E-09 -17.149427 2.820E-10 5.37 18 1.362E-08 1.959E-09 -17.149427 -1.705E-10 5.38 19 1.216E-08 1.798E-09 -17.149427 -4.097E-11 5.37 20 9.614E-09 1.667E-09 -17.149427 2.107E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5530 12.0463 12.5000 -2.382E-05 3.199E-05 -6.262E-07 2 H 13.9468 13.2534 12.5000 -3.123E-05 -3.163E-05 1.294E-09 3 H 11.0443 13.1065 12.5000 -1.408E-06 4.586E-06 -4.085E-09 **************************************************************** *** TOTAL STEP NR. 1136 GEOMETRY STEP NR. 49 *** *** GNMAX= 3.198835E-05 [2.49E-03] ETOT= -17.149427 *** *** GNORM= 1.997308E-05 DETOT= -1.586E-07 *** *** CNSTR= 0.000000E+00 TCPU= 105.96 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0047562 PREDICTED STEP SIZE: 0.0827792 PERFORMED STEP SIZE: 0.0047562 1 4.102E-04 1.271E-04 -17.149132 2.952E-04 5.21 2 3.308E-04 3.715E-05 -17.149400 -2.675E-04 5.24 3 6.597E-05 2.086E-05 -17.149420 -2.057E-05 5.25 4 7.912E-05 7.637E-06 -17.149426 -5.989E-06 5.27 5 3.403E-05 2.743E-06 -17.149427 -1.057E-06 5.29 6 1.755E-05 9.738E-07 -17.149427 -1.766E-07 5.30 7 8.208E-06 4.837E-07 -17.149427 -2.944E-08 5.29 8 6.525E-06 2.828E-07 -17.149427 -6.222E-09 5.29 9 3.383E-06 1.455E-07 -17.149427 -1.527E-09 5.30 10 2.349E-06 7.303E-08 -17.149427 -6.830E-10 5.28 11 9.724E-07 3.625E-08 -17.149427 2.923E-10 5.30 12 2.453E-07 1.844E-08 -17.149427 -3.294E-10 5.29 13 8.111E-08 1.088E-08 -17.149427 2.061E-10 5.29 14 6.997E-08 6.796E-09 -17.149427 1.358E-11 5.29 15 6.064E-08 4.661E-09 -17.149427 2.260E-10 5.30 16 5.257E-08 3.511E-09 -17.149427 -5.832E-10 5.29 17 5.902E-08 4.768E-09 -17.149427 3.619E-10 5.29 18 6.264E-08 5.043E-09 -17.149427 2.774E-10 5.29 19 6.864E-08 6.323E-09 -17.149427 -4.264E-10 5.30 20 1.117E-07 1.385E-08 -17.149427 -6.038E-11 5.29 21 2.843E-08 6.036E-09 -17.149427 4.228E-10 5.29 22 1.942E-08 3.128E-09 -17.149427 -5.008E-10 5.37 23 1.435E-08 2.009E-09 -17.149427 -1.428E-10 5.37 24 1.131E-08 1.632E-09 -17.149427 7.446E-10 5.37 25 1.007E-08 1.130E-09 -17.149427 -1.137E-10 5.37 26 9.095E-09 7.963E-10 -17.149427 -1.051E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5561 12.0465 12.5000 -5.992E-05 9.825E-06 -7.695E-07 2 H 13.9485 13.2553 12.5000 1.254E-06 -3.690E-06 2.440E-09 3 H 11.0462 13.1049 12.5000 5.072E-06 5.448E-08 -5.265E-09 **************************************************************** *** TOTAL STEP NR. 1162 GEOMETRY STEP NR. 50 *** *** GNMAX= 5.992454E-05 [3.12E-03] ETOT= -17.149427 *** *** GNORM= 2.035516E-05 DETOT= -1.868E-07 *** *** CNSTR= 0.000000E+00 TCPU= 137.82 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149427 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0059453 PREDICTED STEP SIZE: 0.0680050 PERFORMED STEP SIZE: 0.0059453 1 5.131E-04 1.590E-04 -17.148966 4.620E-04 5.22 2 4.104E-04 4.647E-05 -17.149384 -4.186E-04 5.23 3 8.351E-05 2.611E-05 -17.149416 -3.220E-05 5.25 4 9.999E-05 9.580E-06 -17.149426 -9.376E-06 5.27 5 4.273E-05 3.446E-06 -17.149427 -1.662E-06 5.28 6 2.379E-05 1.222E-06 -17.149428 -2.784E-07 5.29 7 1.156E-05 6.063E-07 -17.149428 -4.513E-08 5.30 8 9.002E-06 3.552E-07 -17.149428 -1.049E-08 5.28 9 4.618E-06 1.830E-07 -17.149428 -2.437E-09 5.30 10 3.081E-06 9.222E-08 -17.149428 -2.198E-10 5.29 11 1.224E-06 4.572E-08 -17.149428 -5.487E-10 5.28 12 3.529E-07 2.470E-08 -17.149428 -1.177E-10 5.29 13 2.472E-07 1.607E-08 -17.149428 -1.736E-10 5.29 14 2.421E-07 9.813E-09 -17.149428 5.358E-10 5.29 15 6.352E-08 6.145E-09 -17.149428 -3.321E-10 5.29 16 4.455E-08 3.937E-09 -17.149428 5.139E-11 5.29 17 2.376E-08 2.785E-09 -17.149428 4.477E-10 5.29 18 1.989E-08 2.306E-09 -17.149428 -6.032E-10 5.37 19 1.557E-08 1.989E-09 -17.149428 6.534E-10 5.37 20 1.231E-08 2.005E-09 -17.149428 -4.498E-10 5.37 21 1.088E-08 1.663E-09 -17.149428 1.549E-10 5.37 22 1.006E-08 1.091E-09 -17.149428 3.363E-11 5.37 23 1.006E-08 1.178E-09 -17.149428 -2.298E-10 5.38 24 9.470E-09 8.609E-10 -17.149428 9.524E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5600 12.0468 12.5001 -1.014E-04 -1.643E-05 -9.722E-07 2 H 13.9507 13.2577 12.5000 4.007E-05 2.939E-05 4.501E-10 3 H 11.0485 13.1030 12.5000 1.222E-05 -5.218E-06 -6.033E-09 **************************************************************** *** TOTAL STEP NR. 1186 GEOMETRY STEP NR. 51 *** *** GNMAX= 1.014177E-04 [3.90E-03] ETOT= -17.149428 *** *** GNORM= 3.830078E-05 DETOT= -2.148E-07 *** *** CNSTR= 0.000000E+00 TCPU= 127.36 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149427 TO -17.149428 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0148632 PREDICTED STEP SIZE: 0.0544901 PERFORMED STEP SIZE: 0.0148632 1 1.283E-03 3.978E-04 -17.146536 2.892E-03 5.22 2 1.041E-03 1.163E-04 -17.149154 -2.619E-03 5.23 3 2.105E-04 6.552E-05 -17.149356 -2.021E-04 5.25 4 2.471E-04 2.430E-05 -17.149415 -5.899E-05 5.26 5 1.070E-04 8.658E-06 -17.149426 -1.066E-05 5.29 6 4.987E-05 3.069E-06 -17.149428 -1.762E-06 5.30 7 2.280E-05 1.528E-06 -17.149428 -2.871E-07 5.29 8 1.848E-05 8.922E-07 -17.149428 -6.236E-08 5.29 9 9.869E-06 4.579E-07 -17.149428 -1.592E-08 5.29 10 6.981E-06 2.320E-07 -17.149428 -4.295E-09 5.29 11 3.077E-06 1.147E-07 -17.149428 -9.896E-10 5.30 12 8.901E-07 6.307E-08 -17.149428 -3.085E-10 5.29 13 5.138E-07 4.038E-08 -17.149428 -5.076E-11 5.29 14 4.867E-07 2.432E-08 -17.149428 1.580E-10 5.29 15 1.139E-07 1.454E-08 -17.149428 -5.606E-10 5.30 16 9.408E-08 7.864E-09 -17.149428 6.140E-10 5.29 17 5.275E-08 4.120E-09 -17.149428 -1.425E-10 5.29 18 6.457E-08 1.672E-08 -17.149428 -1.756E-10 5.29 19 2.796E-08 2.908E-09 -17.149428 -4.773E-10 5.29 20 3.596E-08 2.823E-09 -17.149428 2.535E-10 5.37 21 9.619E-09 2.116E-09 -17.149428 -7.408E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5697 12.0475 12.5001 -1.956E-04 -7.234E-05 -1.554E-06 2 H 13.9561 13.2638 12.5000 1.290E-04 1.048E-04 -4.040E-09 3 H 11.0544 13.0980 12.5000 3.191E-05 -2.067E-05 -7.446E-09 **************************************************************** *** TOTAL STEP NR. 1207 GEOMETRY STEP NR. 52 *** *** GNMAX= 1.956121E-04 [9.76E-03] ETOT= -17.149428 *** *** GNORM= 8.979752E-05 DETOT= -4.275E-07 *** *** CNSTR= 0.000000E+00 TCPU= 111.11 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149428 TO -17.149428 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0371581 PREDICTED STEP SIZE: 0.0304040 PERFORMED STEP SIZE: 0.0304040 1 2.629E-03 8.154E-04 -17.137269 1.216E-02 5.21 2 2.145E-03 2.391E-04 -17.148258 -1.099E-02 5.23 3 4.054E-04 1.358E-04 -17.149118 -8.603E-04 5.25 4 4.853E-04 5.189E-05 -17.149371 -2.528E-04 5.27 5 2.197E-04 1.810E-05 -17.149419 -4.828E-05 5.29 6 1.062E-04 6.410E-06 -17.149427 -7.698E-06 5.29 7 4.921E-05 3.226E-06 -17.149428 -1.259E-06 5.29 8 3.741E-05 1.893E-06 -17.149428 -2.845E-07 5.29 9 2.034E-05 9.689E-07 -17.149428 -7.258E-08 5.29 10 1.495E-05 4.999E-07 -17.149428 -2.189E-08 5.29 11 6.855E-06 2.491E-07 -17.149428 -5.091E-09 5.29 12 2.408E-06 1.401E-07 -17.149428 -1.948E-09 5.29 13 1.196E-06 8.806E-08 -17.149428 -3.282E-10 5.29 14 9.610E-07 5.289E-08 -17.149428 -3.791E-10 5.29 15 6.891E-07 3.194E-08 -17.149428 -1.202E-10 5.29 16 7.148E-07 1.787E-08 -17.149428 2.381E-10 5.30 17 2.010E-07 9.508E-09 -17.149428 -3.003E-10 5.29 18 5.973E-08 5.086E-09 -17.149428 -7.963E-10 5.29 19 4.850E-08 4.008E-09 -17.149428 8.006E-10 5.29 20 2.056E-08 2.512E-09 -17.149428 4.091E-10 5.29 21 1.948E-08 2.071E-09 -17.149428 -3.394E-10 5.38 22 1.751E-08 1.734E-09 -17.149428 -3.047E-10 5.37 23 1.676E-08 1.693E-09 -17.149428 1.149E-11 5.37 24 1.746E-08 1.680E-09 -17.149428 1.250E-10 5.37 25 1.748E-08 1.318E-09 -17.149428 3.505E-11 5.38 26 1.662E-08 1.350E-09 -17.149428 8.934E-11 5.37 27 1.525E-08 1.142E-09 -17.149428 -1.018E-10 5.37 28 1.517E-08 1.184E-09 -17.149428 -6.304E-11 5.37 29 1.458E-08 1.256E-09 -17.149428 1.377E-10 5.38 30 1.329E-08 1.064E-09 -17.149428 -6.757E-11 5.37 31 1.260E-08 1.260E-09 -17.149428 4.083E-11 5.37 32 1.147E-08 9.384E-10 -17.149428 5.589E-11 5.37 33 1.119E-08 8.330E-10 -17.149428 5.938E-11 5.37 34 1.110E-08 8.338E-10 -17.149428 -1.284E-10 5.37 35 1.101E-08 9.687E-10 -17.149428 1.904E-11 5.37 36 9.785E-09 7.619E-10 -17.149428 1.906E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5898 12.0488 12.5002 -3.249E-04 -1.950E-04 -3.178E-06 2 H 13.9670 13.2761 12.5000 2.895E-04 2.457E-04 -3.432E-08 3 H 11.0665 13.0878 12.5000 3.922E-05 -2.709E-05 -1.003E-08 **************************************************************** *** TOTAL STEP NR. 1243 GEOMETRY STEP NR. 53 *** *** GNMAX= 3.249023E-04 [2.00E-02] ETOT= -17.149428 *** *** GNORM= 1.795162E-04 DETOT= -2.873E-07 *** *** CNSTR= 0.000000E+00 TCPU= 191.58 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149428 TO -17.149428 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0743162 PREDICTED STEP SIZE: 0.0009991 PERFORMED STEP SIZE: 0.0009991 1 4.585E-05 1.639E-05 -17.149424 4.837E-06 5.21 2 4.574E-05 4.829E-06 -17.149428 -4.465E-06 5.23 3 9.443E-06 2.836E-06 -17.149428 -3.715E-07 5.25 4 8.262E-06 1.091E-06 -17.149429 -1.166E-07 5.27 5 4.210E-06 3.478E-07 -17.149429 -2.160E-08 5.29 6 3.214E-06 1.296E-07 -17.149429 -2.446E-09 5.29 7 1.599E-06 7.231E-08 -17.149429 -1.367E-09 5.29 8 1.004E-06 4.745E-08 -17.149429 2.189E-10 5.29 9 3.508E-07 2.484E-08 -17.149429 -6.627E-11 5.29 10 2.420E-07 1.341E-08 -17.149429 1.514E-10 5.29 11 1.971E-07 7.445E-09 -17.149429 -1.096E-10 5.29 12 2.397E-07 1.183E-08 -17.149429 1.033E-10 5.29 13 2.784E-07 1.391E-08 -17.149429 -3.815E-10 5.29 14 2.866E-07 3.785E-08 -17.149429 3.833E-10 5.29 15 5.891E-08 3.554E-09 -17.149429 7.937E-12 5.29 16 5.601E-08 2.448E-09 -17.149429 -3.606E-10 5.29 17 4.935E-08 2.077E-09 -17.149429 3.630E-10 5.30 18 4.319E-08 1.842E-09 -17.149429 7.788E-12 5.29 19 3.787E-08 1.540E-09 -17.149429 -3.104E-10 5.29 20 3.581E-08 1.525E-09 -17.149429 -7.928E-11 5.29 21 2.707E-08 1.936E-09 -17.149429 4.657E-11 5.28 22 2.822E-08 1.122E-09 -17.149429 3.872E-11 5.38 23 2.722E-08 1.006E-09 -17.149429 7.149E-11 5.37 24 2.571E-08 9.938E-10 -17.149429 1.674E-10 5.37 25 2.466E-08 8.685E-10 -17.149429 1.774E-11 5.37 26 2.395E-08 8.225E-10 -17.149429 -7.864E-11 5.37 27 2.309E-08 8.429E-10 -17.149429 8.953E-13 5.37 28 2.223E-08 9.274E-10 -17.149429 6.595E-11 5.37 29 2.127E-08 8.650E-10 -17.149429 1.755E-12 5.37 30 2.105E-08 7.666E-10 -17.149429 -7.870E-11 5.36 31 2.096E-08 7.859E-10 -17.149429 4.906E-11 5.38 32 2.035E-08 7.735E-10 -17.149429 2.608E-12 5.36 33 1.994E-08 7.586E-10 -17.149429 1.770E-11 5.37 34 1.902E-08 7.507E-10 -17.149429 -1.189E-11 5.37 35 1.875E-08 7.795E-10 -17.149429 1.131E-11 5.38 36 1.865E-08 7.360E-10 -17.149429 2.082E-11 5.37 37 1.845E-08 7.652E-10 -17.149429 -3.161E-11 5.36 38 1.755E-08 7.771E-10 -17.149429 3.222E-11 5.37 39 1.741E-08 7.381E-10 -17.149429 -1.321E-11 5.37 40 1.666E-08 9.329E-10 -17.149429 -5.402E-11 5.37 41 1.533E-08 8.912E-10 -17.149429 -1.778E-11 5.37 42 1.334E-08 8.295E-10 -17.149429 -5.780E-12 5.38 43 1.168E-08 8.600E-10 -17.149429 3.052E-11 5.37 44 1.249E-08 9.080E-10 -17.149429 2.660E-10 5.37 45 1.298E-08 6.741E-10 -17.149429 -1.230E-11 5.37 46 1.207E-08 9.001E-10 -17.149429 2.055E-11 5.36 47 1.299E-08 7.121E-10 -17.149429 -4.369E-11 5.37 48 1.185E-08 7.254E-10 -17.149429 3.332E-11 5.37 49 1.303E-08 6.748E-10 -17.149429 2.771E-12 5.37 ODIIS| Insufficient progress; reset! 50 1.350E-08 6.288E-10 -17.149429 -4.219E-11 5.29 51 8.722E-09 1.552E-09 -17.149429 -1.754E-10 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5895 12.0491 12.5003 -4.276E-05 6.952E-05 -4.533E-06 2 H 13.9666 13.2754 12.5000 3.585E-05 -9.779E-06 7.586E-09 3 H 11.0661 13.0879 12.5000 1.029E-05 -3.407E-05 -1.226E-08 **************************************************************** *** TOTAL STEP NR. 1294 GEOMETRY STEP NR. 54 *** *** GNMAX= 6.952174E-05 [7.20E-04] ETOT= -17.149429 *** *** GNORM= 3.219626E-05 DETOT= -1.412E-07 *** *** CNSTR= 0.000000E+00 TCPU= 271.87 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149428 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1486324 PREDICTED STEP SIZE: 0.0002980 PERFORMED STEP SIZE: 0.0002980 1 2.864E-05 9.314E-06 -17.149427 1.586E-06 5.21 2 2.529E-05 2.729E-06 -17.149428 -1.439E-06 5.23 3 4.481E-06 1.568E-06 -17.149429 -1.130E-07 5.25 4 6.051E-06 5.902E-07 -17.149429 -3.412E-08 5.27 5 2.508E-06 2.101E-07 -17.149429 -5.596E-09 5.29 6 1.357E-06 7.243E-08 -17.149429 -1.272E-09 5.28 7 6.349E-07 3.605E-08 -17.149429 -3.283E-10 5.29 8 4.715E-07 2.188E-08 -17.149429 -2.290E-10 5.29 9 2.579E-07 1.147E-08 -17.149429 4.035E-10 5.29 10 9.329E-08 5.936E-09 -17.149429 -6.754E-10 5.29 11 3.867E-08 3.519E-09 -17.149429 2.509E-10 5.29 12 3.431E-08 2.905E-09 -17.149429 2.800E-10 5.29 13 2.978E-08 2.202E-09 -17.149429 -7.160E-11 5.29 14 2.504E-08 1.892E-09 -17.149429 -6.013E-11 5.37 15 2.345E-08 2.054E-09 -17.149429 1.084E-12 5.37 16 1.554E-08 2.360E-09 -17.149429 -1.133E-10 5.37 17 1.470E-08 1.746E-09 -17.149429 4.533E-10 5.37 18 1.379E-08 1.198E-09 -17.149429 3.956E-11 5.37 19 1.345E-08 1.407E-09 -17.149429 2.424E-10 5.38 20 1.333E-08 1.075E-09 -17.149429 -1.862E-12 5.37 21 1.304E-08 1.326E-09 -17.149429 -1.693E-10 5.37 22 1.289E-08 1.428E-09 -17.149429 -2.421E-10 5.37 23 1.140E-08 1.319E-09 -17.149429 1.378E-11 5.37 24 1.114E-08 1.213E-09 -17.149429 4.857E-11 5.37 25 1.065E-08 9.781E-10 -17.149429 -2.057E-11 5.37 26 9.878E-09 1.020E-09 -17.149429 5.566E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5897 12.0490 12.5003 -1.244E-05 2.857E-05 -4.605E-06 2 H 13.9667 13.2755 12.5000 3.801E-05 9.103E-07 4.376E-09 3 H 11.0662 13.0879 12.5000 -2.180E-05 -4.201E-06 -2.065E-08 **************************************************************** *** TOTAL STEP NR. 1320 GEOMETRY STEP NR. 55 *** *** GNMAX= 3.800683E-05 [2.17E-04] ETOT= -17.149429 *** *** GNORM= 1.804382E-05 DETOT= -6.670E-09 *** *** CNSTR= 0.000000E+00 TCPU= 138.40 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2972648 PREDICTED STEP SIZE: 0.0003690 PERFORMED STEP SIZE: 0.0003690 1 3.383E-05 1.068E-05 -17.149426 2.078E-06 5.21 2 2.810E-05 3.125E-06 -17.149428 -1.885E-06 5.23 3 5.395E-06 1.773E-06 -17.149429 -1.458E-07 5.26 4 7.136E-06 6.501E-07 -17.149429 -4.293E-08 5.27 5 2.888E-06 2.317E-07 -17.149429 -7.717E-09 5.29 6 1.462E-06 8.055E-08 -17.149429 -1.549E-09 5.28 7 6.732E-07 4.003E-08 -17.149429 -1.073E-10 5.29 8 5.216E-07 2.381E-08 -17.149429 1.827E-10 5.29 9 1.408E-07 1.132E-08 -17.149429 -2.030E-10 5.30 10 5.685E-08 5.762E-09 -17.149429 -2.043E-10 5.29 11 4.188E-08 4.402E-09 -17.149429 4.453E-10 5.28 12 2.868E-08 2.701E-09 -17.149429 -1.548E-10 5.29 13 2.373E-08 4.606E-09 -17.149429 1.767E-10 5.37 14 1.820E-08 2.402E-09 -17.149429 -1.401E-10 5.37 15 1.639E-08 1.794E-09 -17.149429 1.134E-10 5.38 16 1.586E-08 1.752E-09 -17.149429 -3.982E-10 5.36 17 1.509E-08 1.491E-09 -17.149429 -3.289E-11 5.38 18 1.448E-08 1.589E-09 -17.149429 -4.952E-11 5.36 19 1.262E-08 1.533E-09 -17.149429 2.917E-10 5.37 20 1.203E-08 1.282E-09 -17.149429 -6.621E-11 5.37 21 9.390E-09 1.119E-09 -17.149429 -1.303E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5900 12.0490 12.5003 4.761E-06 3.663E-06 -4.820E-06 2 H 13.9667 13.2757 12.5000 2.825E-05 7.022E-06 3.075E-09 3 H 11.0664 13.0878 12.5000 -2.879E-05 1.401E-05 -2.578E-08 **************************************************************** *** TOTAL STEP NR. 1341 GEOMETRY STEP NR. 56 *** *** GNMAX= 2.879390E-05 [2.48E-04] ETOT= -17.149429 *** *** GNORM= 1.465206E-05 DETOT= -5.792E-09 *** *** CNSTR= 0.000000E+00 TCPU= 111.64 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0004132 PERFORMED STEP SIZE: 0.0004132 1 3.489E-05 1.089E-05 -17.149426 2.153E-06 5.21 2 2.809E-05 3.189E-06 -17.149428 -1.954E-06 5.23 3 5.887E-06 1.796E-06 -17.149429 -1.503E-07 5.25 4 7.785E-06 6.489E-07 -17.149429 -4.418E-08 5.27 5 2.810E-06 2.272E-07 -17.149429 -7.568E-09 5.29 6 1.417E-06 7.873E-08 -17.149429 -1.280E-09 5.29 7 6.797E-07 3.926E-08 -17.149429 -1.768E-10 5.29 8 5.262E-07 2.283E-08 -17.149429 1.531E-10 5.29 9 1.422E-07 1.087E-08 -17.149429 -2.879E-10 5.29 10 5.914E-08 5.318E-09 -17.149429 2.439E-10 5.29 11 3.904E-08 3.132E-09 -17.149429 -7.442E-11 5.29 12 3.091E-08 2.972E-09 -17.149429 -3.371E-10 5.28 13 2.382E-08 2.657E-09 -17.149429 6.747E-10 5.30 14 2.168E-08 1.929E-09 -17.149429 -1.176E-10 5.37 15 1.807E-08 1.633E-09 -17.149429 -2.208E-10 5.37 16 1.437E-08 1.789E-09 -17.149429 -4.788E-11 5.36 17 1.019E-08 2.187E-09 -17.149429 2.541E-10 5.37 18 1.002E-08 1.781E-09 -17.149429 -2.586E-10 5.37 19 1.170E-08 1.981E-09 -17.149429 -4.109E-11 5.37 20 9.969E-09 1.356E-09 -17.149429 3.889E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5902 12.0488 12.5003 4.458E-06 -3.645E-06 -5.300E-06 2 H 13.9667 13.2758 12.5000 6.960E-06 9.288E-06 3.592E-09 3 H 11.0667 13.0876 12.5000 -6.748E-06 1.825E-05 -2.684E-08 **************************************************************** *** TOTAL STEP NR. 1361 GEOMETRY STEP NR. 57 *** *** GNMAX= 1.824726E-05 [2.46E-04] ETOT= -17.149429 *** *** GNORM= 7.989334E-06 DETOT= -4.209E-09 *** *** CNSTR= 0.000000E+00 TCPU= 106.17 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0001465 PERFORMED STEP SIZE: 0.0001465 1 1.052E-05 3.854E-06 -17.149428 2.714E-07 5.21 2 1.104E-05 1.136E-06 -17.149429 -2.476E-07 5.23 3 2.114E-06 6.501E-07 -17.149429 -1.948E-08 5.25 4 2.643E-06 2.383E-07 -17.149429 -5.005E-09 5.27 5 9.824E-07 7.821E-08 -17.149429 -1.648E-09 5.29 6 4.718E-07 2.328E-08 -17.149429 -3.462E-10 5.29 7 2.372E-07 1.057E-08 -17.149429 5.407E-10 5.29 8 8.916E-08 5.463E-09 -17.149429 3.003E-11 5.29 9 7.577E-08 3.266E-09 -17.149429 -7.876E-10 5.29 10 5.152E-08 3.586E-09 -17.149429 2.557E-10 5.29 11 4.594E-08 2.421E-09 -17.149429 4.521E-10 5.29 12 4.371E-08 1.633E-09 -17.149429 8.562E-11 5.29 13 4.109E-08 1.504E-09 -17.149429 2.154E-10 5.29 14 3.966E-08 1.217E-09 -17.149429 1.100E-10 5.29 15 3.737E-08 1.170E-09 -17.149429 -2.361E-10 5.29 16 3.654E-08 1.089E-09 -17.149429 1.878E-11 5.29 17 3.617E-08 9.860E-10 -17.149429 -8.262E-11 5.29 18 3.332E-08 1.229E-09 -17.149429 2.235E-10 5.30 19 3.025E-08 1.149E-09 -17.149429 -1.959E-10 5.28 20 2.933E-08 1.124E-09 -17.149429 9.893E-11 5.29 21 2.935E-08 9.687E-10 -17.149429 1.061E-10 5.37 22 2.862E-08 9.159E-10 -17.149429 1.496E-10 5.37 23 2.808E-08 9.267E-10 -17.149429 -1.082E-10 5.37 24 2.634E-08 8.581E-10 -17.149429 5.577E-11 5.38 25 2.599E-08 8.344E-10 -17.149429 -1.373E-10 5.37 26 2.360E-08 8.928E-10 -17.149429 -9.794E-11 5.37 27 2.142E-08 9.672E-10 -17.149429 6.354E-11 5.37 28 2.098E-08 8.028E-10 -17.149429 -5.226E-11 5.37 29 1.901E-08 9.471E-10 -17.149429 -1.096E-10 5.37 30 1.592E-08 1.100E-09 -17.149429 9.670E-12 5.37 31 1.488E-08 9.215E-10 -17.149429 1.744E-10 5.37 32 1.407E-08 8.223E-10 -17.149429 -1.489E-10 5.37 33 1.330E-08 7.619E-10 -17.149429 7.402E-11 5.37 34 1.294E-08 8.553E-10 -17.149429 -1.050E-10 5.37 35 1.196E-08 7.396E-10 -17.149429 1.119E-10 5.36 36 1.117E-08 8.186E-10 -17.149429 -1.535E-10 5.37 37 8.503E-09 8.593E-10 -17.149429 1.908E-12 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5903 12.0488 12.5004 5.627E-06 2.682E-06 -5.987E-06 2 H 13.9667 13.2758 12.5000 -3.783E-06 4.591E-06 7.697E-09 3 H 11.0667 13.0875 12.5000 2.883E-06 1.608E-05 -2.774E-08 **************************************************************** *** TOTAL STEP NR. 1398 GEOMETRY STEP NR. 58 *** *** GNMAX= 1.607957E-05 [9.87E-05] ETOT= -17.149429 *** *** GNORM= 6.471830E-06 DETOT= -2.112E-09 *** *** CNSTR= 0.000000E+00 TCPU= 196.91 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0006747 PERFORMED STEP SIZE: 0.0006747 1 4.704E-05 1.756E-05 -17.149423 5.716E-06 5.21 2 5.290E-05 5.174E-06 -17.149428 -5.176E-06 5.23 3 9.849E-06 2.965E-06 -17.149428 -4.048E-07 5.25 4 1.198E-05 1.089E-06 -17.149429 -1.184E-07 5.27 5 4.628E-06 3.631E-07 -17.149429 -2.071E-08 5.29 6 2.532E-06 1.056E-07 -17.149429 -2.657E-09 5.29 7 1.254E-06 4.594E-08 -17.149429 -8.875E-10 5.29 8 6.968E-07 2.857E-08 -17.149429 4.326E-10 5.29 9 2.927E-07 1.264E-08 -17.149429 -2.329E-10 5.29 10 2.151E-07 6.840E-09 -17.149429 -1.228E-10 5.30 11 1.285E-07 1.139E-08 -17.149429 3.073E-10 5.29 12 4.906E-08 2.651E-09 -17.149429 -4.266E-10 5.29 13 3.742E-08 2.592E-09 -17.149429 3.717E-10 5.29 14 3.557E-08 1.917E-09 -17.149429 7.714E-11 5.29 15 3.157E-08 1.700E-09 -17.149429 -1.628E-10 5.28 16 3.027E-08 1.717E-09 -17.149429 -3.439E-10 5.28 17 2.903E-08 1.798E-09 -17.149429 6.768E-11 5.29 18 3.034E-08 1.692E-09 -17.149429 -5.606E-11 5.37 19 2.897E-08 1.866E-09 -17.149429 -1.699E-10 5.37 20 2.481E-08 1.841E-09 -17.149429 -4.475E-10 5.37 21 2.333E-08 1.725E-09 -17.149429 3.588E-10 5.37 22 2.198E-08 1.356E-09 -17.149429 6.360E-11 5.36 23 2.246E-08 1.105E-09 -17.149429 1.313E-10 5.37 24 1.824E-08 1.366E-09 -17.149429 1.782E-11 5.37 25 1.912E-08 1.113E-09 -17.149429 -1.412E-10 5.37 26 1.897E-08 1.162E-09 -17.149429 1.162E-10 5.37 27 1.855E-08 9.687E-10 -17.149429 1.125E-10 5.37 28 1.803E-08 8.869E-10 -17.149429 -2.660E-11 5.37 29 1.743E-08 9.875E-10 -17.149429 -5.733E-11 5.37 30 1.733E-08 8.895E-10 -17.149429 1.323E-11 5.37 31 1.535E-08 8.993E-10 -17.149429 4.357E-11 5.37 32 1.528E-08 7.308E-10 -17.149429 3.961E-11 5.37 33 1.485E-08 7.456E-10 -17.149429 7.887E-13 5.37 34 1.489E-08 7.489E-10 -17.149429 -9.454E-12 5.36 35 1.466E-08 7.585E-10 -17.149429 9.748E-11 5.37 36 1.479E-08 7.832E-10 -17.149429 2.700E-13 5.37 ODIIS| Insufficient progress; reset! 37 1.460E-08 7.468E-10 -17.149429 2.515E-12 5.29 38 1.002E-08 1.674E-09 -17.149429 4.818E-10 5.31 39 9.719E-09 1.116E-09 -17.149429 -2.265E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5903 12.0484 12.5006 4.078E-06 2.357E-05 -9.509E-06 2 H 13.9665 13.2756 12.5000 -3.136E-05 -8.982E-06 2.312E-08 3 H 11.0668 13.0870 12.5000 3.205E-05 6.192E-06 -3.719E-08 **************************************************************** *** TOTAL STEP NR. 1437 GEOMETRY STEP NR. 59 *** *** GNMAX= 3.205210E-05 [4.88E-04] ETOT= -17.149429 *** *** GNORM= 1.761452E-05 DETOT= -7.489E-09 *** *** CNSTR= 0.000000E+00 TCPU= 207.69 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0013897 PERFORMED STEP SIZE: 0.0013897 1 9.667E-05 3.609E-05 -17.149404 2.414E-05 5.21 2 1.042E-04 1.062E-05 -17.149426 -2.185E-05 5.24 3 2.100E-05 6.083E-06 -17.149428 -1.706E-06 5.25 4 2.456E-05 2.220E-06 -17.149428 -5.004E-07 5.27 5 9.079E-06 7.509E-07 -17.149429 -8.611E-08 5.30 6 4.884E-06 2.241E-07 -17.149429 -1.276E-08 5.29 7 2.539E-06 9.852E-08 -17.149429 -9.382E-10 5.29 8 1.414E-06 6.070E-08 -17.149429 -7.905E-11 5.29 9 7.430E-07 2.901E-08 -17.149429 -2.402E-11 5.29 10 4.539E-07 1.592E-08 -17.149429 -2.337E-10 5.29 11 1.750E-07 7.948E-09 -17.149429 -1.163E-10 5.28 12 8.691E-08 4.794E-09 -17.149429 3.608E-10 5.30 13 4.789E-08 3.349E-09 -17.149429 -6.571E-11 5.29 14 3.426E-08 2.792E-09 -17.149429 -7.375E-10 5.29 15 1.283E-08 2.992E-09 -17.149429 2.631E-10 5.29 16 1.800E-08 2.719E-09 -17.149429 8.991E-11 5.37 17 1.209E-08 1.967E-09 -17.149429 -1.005E-10 5.37 18 1.043E-08 1.346E-09 -17.149429 3.284E-10 5.36 19 9.787E-09 1.139E-09 -17.149429 -1.604E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5907 12.0478 12.5011 1.808E-06 4.702E-05 -1.668E-05 2 H 13.9664 13.2754 12.5000 -6.032E-05 -2.479E-05 5.974E-08 3 H 11.0669 13.0860 12.5000 6.376E-05 -6.245E-06 -4.805E-08 **************************************************************** *** TOTAL STEP NR. 1456 GEOMETRY STEP NR. 60 *** *** GNMAX= 6.375729E-05 [1.07E-03] ETOT= -17.149429 *** *** GNORM= 3.471906E-05 DETOT= -1.260E-08 *** *** CNSTR= 0.000000E+00 TCPU= 100.66 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0048260 PERFORMED STEP SIZE: 0.0048260 1 3.399E-04 1.256E-04 -17.149136 2.930E-04 5.21 2 3.679E-04 3.698E-05 -17.149401 -2.650E-04 5.24 3 7.038E-05 2.121E-05 -17.149421 -2.073E-05 5.24 4 8.942E-05 7.717E-06 -17.149427 -6.074E-06 5.27 5 3.247E-05 2.628E-06 -17.149428 -1.041E-06 5.29 6 1.711E-05 7.802E-07 -17.149429 -1.518E-07 5.29 7 9.145E-06 3.411E-07 -17.149429 -1.735E-08 5.29 8 5.121E-06 2.116E-07 -17.149429 -2.603E-09 5.29 9 2.701E-06 1.009E-07 -17.149429 -1.532E-09 5.29 10 1.711E-06 5.555E-08 -17.149429 -4.034E-10 5.29 11 6.854E-07 2.762E-08 -17.149429 4.393E-10 5.28 12 3.619E-07 1.519E-08 -17.149429 1.326E-11 5.29 13 2.927E-07 1.017E-08 -17.149429 -3.608E-11 5.29 14 3.067E-07 1.129E-08 -17.149429 -1.778E-10 5.29 15 3.418E-07 1.432E-08 -17.149429 6.628E-10 5.29 16 3.817E-07 1.379E-08 -17.149429 -3.454E-10 5.29 17 6.324E-07 2.636E-08 -17.149429 -3.256E-10 5.30 18 1.958E-07 1.222E-08 -17.149429 1.581E-10 5.29 19 8.217E-08 3.606E-09 -17.149429 -1.012E-10 5.29 20 3.143E-08 2.424E-09 -17.149429 1.579E-10 5.29 21 2.751E-08 1.548E-09 -17.149429 -3.467E-10 5.28 22 2.433E-08 1.330E-09 -17.149429 -1.859E-10 5.37 23 2.096E-08 1.349E-09 -17.149429 -2.681E-10 5.37 24 1.951E-08 1.345E-09 -17.149429 2.982E-10 5.37 25 1.815E-08 1.094E-09 -17.149429 2.530E-12 5.37 26 1.747E-08 8.438E-10 -17.149429 1.721E-10 5.37 27 1.605E-08 9.668E-10 -17.149429 -2.370E-10 5.37 28 1.519E-08 8.166E-10 -17.149429 5.357E-12 5.37 29 1.449E-08 8.026E-10 -17.149429 -3.455E-11 5.37 30 1.382E-08 8.708E-10 -17.149429 -3.752E-11 5.37 31 1.069E-08 1.223E-09 -17.149429 2.448E-10 5.37 32 1.016E-08 8.327E-10 -17.149429 1.828E-11 5.36 33 9.769E-09 7.522E-10 -17.149429 7.283E-12 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5918 12.0457 12.5027 -3.313E-06 9.482E-05 -4.240E-05 2 H 13.9661 13.2747 12.5001 -1.206E-04 -6.035E-05 2.291E-07 3 H 11.0671 13.0822 12.5000 1.307E-04 -3.485E-05 -5.322E-08 **************************************************************** *** TOTAL STEP NR. 1489 GEOMETRY STEP NR. 61 *** *** GNMAX= 1.307102E-04 [3.75E-03] ETOT= -17.149429 *** *** GNORM= 7.247798E-05 DETOT= -4.233E-08 *** *** CNSTR= 0.000000E+00 TCPU= 175.33 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0178236 PERFORMED STEP SIZE: 0.0178236 1 1.261E-03 4.647E-04 -17.145416 4.012E-03 5.21 2 1.392E-03 1.371E-04 -17.149042 -3.626E-03 5.24 3 2.620E-04 7.897E-05 -17.149328 -2.858E-04 5.25 4 3.397E-04 2.871E-05 -17.149412 -8.421E-05 5.28 5 1.154E-04 9.844E-06 -17.149426 -1.436E-05 5.29 6 6.039E-05 2.919E-06 -17.149428 -2.117E-06 5.29 7 3.283E-05 1.280E-06 -17.149429 -2.390E-07 5.29 8 1.834E-05 8.027E-07 -17.149429 -4.495E-08 5.29 9 1.011E-05 3.929E-07 -17.149429 -1.440E-08 5.29 10 6.808E-06 2.265E-07 -17.149429 -5.074E-09 5.29 11 2.972E-06 1.198E-07 -17.149429 -1.970E-09 5.29 12 1.177E-06 7.293E-08 -17.149429 -4.847E-10 5.30 13 1.047E-06 4.825E-08 -17.149429 7.314E-11 5.29 14 3.760E-07 2.991E-08 -17.149429 -8.854E-10 5.29 15 2.665E-07 1.828E-08 -17.149429 9.948E-10 5.29 16 1.991E-07 1.033E-08 -17.149429 -4.769E-10 5.29 17 2.576E-07 1.609E-08 -17.149429 -2.230E-10 5.29 18 2.402E-07 2.934E-08 -17.149429 -7.249E-11 5.30 19 5.642E-08 2.645E-09 -17.149429 -2.861E-10 5.29 20 3.800E-08 2.457E-09 -17.149429 4.047E-10 5.29 21 3.235E-08 2.108E-09 -17.149429 -1.731E-10 5.29 22 2.842E-08 1.863E-09 -17.149429 -8.579E-11 5.29 23 2.904E-08 2.286E-09 -17.149429 2.054E-10 5.37 24 2.616E-08 1.821E-09 -17.149429 -2.981E-10 5.37 25 2.418E-08 2.008E-09 -17.149429 3.050E-11 5.37 26 2.100E-08 1.800E-09 -17.149429 -1.835E-10 5.38 27 2.100E-08 1.702E-09 -17.149429 2.574E-11 5.37 28 2.090E-08 1.601E-09 -17.149429 1.824E-11 5.37 29 1.906E-08 1.553E-09 -17.149429 3.099E-10 5.37 30 1.842E-08 1.319E-09 -17.149429 2.810E-12 5.38 31 1.769E-08 1.191E-09 -17.149429 8.487E-11 5.37 32 1.732E-08 9.023E-10 -17.149429 -3.710E-11 5.37 33 1.695E-08 9.600E-10 -17.149429 5.961E-11 5.37 34 1.638E-08 9.440E-10 -17.149429 -1.158E-10 5.37 35 1.589E-08 1.058E-09 -17.149429 -1.185E-10 5.37 36 1.379E-08 1.221E-09 -17.149429 -7.404E-11 5.37 37 1.349E-08 1.215E-09 -17.149429 1.385E-10 5.38 38 1.249E-08 1.055E-09 -17.149429 8.274E-11 5.37 39 1.211E-08 7.879E-10 -17.149429 -5.329E-13 5.37 40 1.196E-08 8.977E-10 -17.149429 -6.922E-11 5.38 41 1.050E-08 9.274E-10 -17.149429 1.172E-10 5.37 42 9.238E-09 1.173E-09 -17.149429 -1.657E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.5962 12.0379 12.5089 -1.489E-05 1.977E-04 -1.394E-04 2 H 13.9651 13.2723 12.5001 -2.647E-04 -1.504E-04 1.512E-06 3 H 11.0678 13.0683 12.5001 2.930E-04 -1.064E-04 6.129E-07 **************************************************************** *** TOTAL STEP NR. 1531 GEOMETRY STEP NR. 62 *** *** GNMAX= 2.930420E-04 [1.39E-02] ETOT= -17.149429 *** *** GNORM= 1.661988E-04 DETOT= -1.679E-07 *** *** CNSTR= 0.000000E+00 TCPU= 223.68 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0222795 PREDICTED STEP SIZE: 1.2144917 PERFORMED STEP SIZE: 0.0222795 1 1.574E-03 5.807E-04 -17.143163 6.266E-03 5.21 2 1.736E-03 1.715E-04 -17.148822 -5.659E-03 5.23 3 3.264E-04 9.899E-05 -17.149270 -4.482E-04 5.25 4 4.136E-04 3.605E-05 -17.149403 -1.324E-04 5.27 5 1.622E-04 1.235E-05 -17.149425 -2.263E-05 5.29 6 8.616E-05 3.692E-06 -17.149429 -3.326E-06 5.29 7 4.669E-05 1.623E-06 -17.149429 -3.839E-07 5.29 8 2.605E-05 1.020E-06 -17.149429 -7.395E-08 5.30 9 1.408E-05 5.059E-07 -17.149429 -2.208E-08 5.29 10 9.224E-06 2.960E-07 -17.149429 -8.403E-09 5.29 11 4.111E-06 1.583E-07 -17.149429 -4.074E-09 5.29 12 1.518E-06 9.758E-08 -17.149429 -3.422E-10 5.29 13 1.325E-06 6.400E-08 -17.149429 -6.664E-10 5.29 14 1.198E-06 4.028E-08 -17.149429 -6.389E-10 5.30 15 5.473E-07 2.383E-08 -17.149429 -1.545E-10 5.28 16 4.083E-07 1.268E-08 -17.149429 -5.539E-10 5.29 17 3.087E-07 7.694E-09 -17.149429 4.602E-10 5.30 18 9.994E-08 4.738E-09 -17.149429 -1.853E-10 5.29 19 6.109E-08 3.206E-09 -17.149429 -1.133E-10 5.29 20 1.910E-08 4.053E-09 -17.149429 4.151E-10 5.29 21 1.302E-08 2.755E-09 -17.149429 6.199E-10 5.38 22 1.110E-08 2.082E-09 -17.149429 -6.593E-10 5.37 23 1.434E-08 2.123E-09 -17.149429 -2.122E-10 5.37 24 1.102E-08 1.715E-09 -17.149429 -8.441E-11 5.38 25 8.382E-09 1.598E-09 -17.149429 2.695E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.6017 12.0282 12.5165 -2.331E-05 2.888E-04 -2.632E-04 2 H 13.9641 13.2693 12.5001 -4.112E-04 -2.392E-04 4.092E-06 3 H 11.0687 13.0509 12.5001 4.604E-04 -1.733E-04 2.589E-06 **************************************************************** *** TOTAL STEP NR. 1556 GEOMETRY STEP NR. 63 *** *** GNMAX= 4.604223E-04 [1.74E-02] ETOT= -17.149429 *** *** GNORM= 2.628025E-04 DETOT= -2.876E-07 *** *** CNSTR= 0.000000E+00 TCPU= 132.51 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149429 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0278494 PREDICTED STEP SIZE: 0.0570718 PERFORMED STEP SIZE: 0.0278494 INVERTING L-BFGS DIRECTION 1 1.967E-03 7.242E-04 -17.139675 9.754E-03 5.21 2 2.199E-03 2.141E-04 -17.148478 -8.802E-03 5.23 3 4.163E-04 1.241E-04 -17.149180 -7.024E-04 5.25 4 5.189E-04 4.550E-05 -17.149388 -2.080E-04 5.27 5 1.811E-04 1.552E-05 -17.149424 -3.590E-05 5.29 6 9.820E-05 4.615E-06 -17.149429 -5.239E-06 5.29 7 5.149E-05 2.021E-06 -17.149430 -6.039E-07 5.29 8 2.874E-05 1.278E-06 -17.149430 -1.177E-07 5.29 9 1.613E-05 6.448E-07 -17.149430 -3.663E-08 5.29 10 1.137E-05 3.867E-07 -17.149430 -1.620E-08 5.29 11 5.282E-06 2.141E-07 -17.149430 -5.728E-09 5.28 12 1.958E-06 1.322E-07 -17.149430 -2.322E-09 5.29 13 1.766E-06 8.437E-08 -17.149430 -6.275E-10 5.29 14 1.317E-06 5.181E-08 -17.149430 -3.058E-10 5.29 15 5.742E-07 2.980E-08 -17.149430 4.061E-11 5.29 16 2.251E-07 1.582E-08 -17.149430 -1.107E-10 5.29 17 1.668E-07 8.630E-09 -17.149430 -4.537E-10 5.29 18 1.128E-07 8.366E-09 -17.149430 1.125E-09 5.29 19 1.825E-07 2.796E-08 -17.149430 -5.754E-10 5.29 20 2.522E-07 2.018E-08 -17.149430 -4.053E-10 5.30 21 6.446E-08 8.247E-09 -17.149430 4.244E-10 5.29 22 3.706E-07 4.812E-08 -17.149430 4.683E-11 5.29 23 4.652E-08 3.839E-09 -17.149430 6.658E-11 5.29 24 2.949E-08 2.326E-09 -17.149430 -2.835E-10 5.29 25 2.689E-08 1.980E-09 -17.149430 -2.993E-10 5.37 26 2.487E-08 1.748E-09 -17.149430 5.830E-10 5.38 27 2.175E-08 1.526E-09 -17.149430 -4.575E-11 5.37 28 2.086E-08 1.407E-09 -17.149430 -2.035E-10 5.37 29 1.535E-08 2.340E-09 -17.149430 -4.465E-10 5.37 30 1.598E-08 1.748E-09 -17.149430 1.356E-10 5.37 31 1.670E-08 1.565E-09 -17.149430 6.603E-11 5.37 32 1.687E-08 1.226E-09 -17.149430 -4.448E-10 5.37 33 1.504E-08 1.221E-09 -17.149430 3.873E-10 5.37 34 1.344E-08 1.213E-09 -17.149430 -1.948E-10 5.37 35 1.228E-08 1.193E-09 -17.149430 1.442E-10 5.38 36 1.207E-08 9.106E-10 -17.149430 -1.819E-12 5.37 37 1.207E-08 1.072E-09 -17.149430 -1.869E-11 5.37 38 9.580E-09 1.342E-09 -17.149430 3.618E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.6082 12.0160 12.5262 -2.149E-05 3.773E-04 -4.179E-04 2 H 13.9624 13.2652 12.5001 -5.605E-04 -3.253E-04 8.051E-06 3 H 11.0694 13.0292 12.5002 6.301E-04 -2.309E-04 6.205E-06 **************************************************************** *** TOTAL STEP NR. 1594 GEOMETRY STEP NR. 64 *** *** GNMAX= 6.301337E-04 [2.17E-02] ETOT= -17.149430 *** *** GNORM= 3.633127E-04 DETOT= -7.311E-07 *** *** CNSTR= 0.000000E+00 TCPU= 201.98 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149429 TO -17.149430 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0348117 PREDICTED STEP SIZE: 0.0505424 PERFORMED STEP SIZE: 0.0348117 INVERTING L-BFGS DIRECTION 1 2.449E-03 9.023E-04 -17.134270 1.516E-02 5.22 2 2.777E-03 2.674E-04 -17.147934 -1.366E-02 5.23 3 4.951E-04 1.558E-04 -17.149037 -1.104E-03 5.25 4 6.660E-04 5.762E-05 -17.149365 -3.275E-04 5.27 5 2.415E-04 1.959E-05 -17.149422 -5.737E-05 5.29 6 1.322E-04 5.813E-06 -17.149431 -8.280E-06 5.29 7 7.153E-05 2.545E-06 -17.149432 -9.627E-07 5.28 8 3.905E-05 1.627E-06 -17.149432 -1.926E-07 5.29 9 2.219E-05 8.380E-07 -17.149432 -6.377E-08 5.29 10 1.545E-05 5.186E-07 -17.149432 -2.887E-08 5.30 11 7.221E-06 2.922E-07 -17.149432 -1.148E-08 5.29 12 2.730E-06 1.804E-07 -17.149432 -4.268E-09 5.29 13 2.528E-06 1.118E-07 -17.149432 -2.197E-09 5.29 14 1.726E-06 6.681E-08 -17.149432 -1.898E-10 5.29 15 7.716E-07 3.797E-08 -17.149432 -2.876E-10 5.29 16 5.428E-07 1.990E-08 -17.149432 2.137E-10 5.30 17 2.222E-07 1.142E-08 -17.149432 4.983E-10 5.29 18 1.838E-07 7.217E-09 -17.149432 -8.008E-10 5.30 19 2.329E-07 1.245E-08 -17.149432 5.566E-10 5.29 20 2.610E-07 1.371E-08 -17.149432 -5.329E-10 5.29 21 4.768E-07 5.686E-08 -17.149432 2.989E-10 5.29 22 4.445E-07 1.733E-08 -17.149432 -6.409E-10 5.31 23 3.852E-08 3.021E-09 -17.149432 4.264E-10 5.29 24 4.503E-08 2.440E-09 -17.149432 3.740E-11 5.29 25 4.329E-08 2.054E-09 -17.149432 4.995E-10 5.29 26 4.055E-08 1.875E-09 -17.149432 -2.982E-10 5.29 27 3.769E-08 1.801E-09 -17.149432 -1.324E-10 5.29 28 2.888E-08 2.687E-09 -17.149432 5.339E-10 5.29 29 3.133E-08 1.513E-09 -17.149432 -2.104E-10 5.38 30 2.903E-08 1.241E-09 -17.149432 4.575E-11 5.37 31 2.939E-08 1.231E-09 -17.149432 1.903E-10 5.37 32 2.788E-08 1.419E-09 -17.149432 -8.772E-12 5.38 33 2.568E-08 1.384E-09 -17.149432 -1.799E-10 5.37 34 2.213E-08 1.986E-09 -17.149432 -1.001E-09 5.37 35 2.160E-08 1.458E-09 -17.149432 -3.708E-11 5.38 36 2.013E-08 1.396E-09 -17.149432 -7.775E-11 5.37 37 1.766E-08 1.334E-09 -17.149432 1.401E-10 5.37 38 1.724E-08 1.071E-09 -17.149432 2.678E-10 5.37 39 1.640E-08 1.040E-09 -17.149432 9.962E-12 5.37 40 1.563E-08 1.145E-09 -17.149432 7.099E-11 5.37 41 1.553E-08 8.847E-10 -17.149432 4.874E-11 5.38 42 1.507E-08 8.128E-10 -17.149432 -8.347E-11 5.37 43 1.432E-08 8.453E-10 -17.149432 -1.086E-10 5.37 44 1.351E-08 9.810E-10 -17.149432 1.127E-10 5.38 45 1.270E-08 8.725E-10 -17.149432 -5.008E-11 5.37 46 1.226E-08 8.623E-10 -17.149432 4.901E-11 5.37 47 1.175E-08 7.687E-10 -17.149432 9.989E-11 5.37 48 1.144E-08 7.114E-10 -17.149432 -1.082E-11 5.37 49 1.174E-08 7.778E-10 -17.149432 6.330E-11 5.37 50 1.117E-08 7.210E-10 -17.149432 1.859E-11 5.37 51 1.094E-08 7.463E-10 -17.149432 -1.276E-11 5.37 ODIIS| Insufficient progress; reset! 52 1.082E-08 6.971E-10 -17.149432 -1.003E-11 5.29 53 8.575E-09 1.414E-09 -17.149432 1.737E-11 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.6155 12.0004 12.5382 -2.072E-05 4.655E-04 -5.752E-04 2 H 13.9600 13.2595 12.5001 -6.986E-04 -3.866E-04 1.249E-05 3 H 11.0699 13.0022 12.5002 7.908E-04 -2.628E-04 1.083E-05 **************************************************************** *** TOTAL STEP NR. 1647 GEOMETRY STEP NR. 65 *** *** GNMAX= 7.908055E-04 [2.70E-02] ETOT= -17.149432 *** *** GNORM= 4.570660E-04 DETOT= -2.064E-06 *** *** CNSTR= 0.000000E+00 TCPU= 282.17 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149430 TO -17.149432 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0435146 PREDICTED STEP SIZE: 0.0619246 PERFORMED STEP SIZE: 0.0435146 INVERTING L-BFGS DIRECTION 1 3.094E-03 1.134E-03 -17.125493 2.394E-02 5.21 2 3.557E-03 3.371E-04 -17.147031 -2.154E-02 5.23 3 6.453E-04 1.977E-04 -17.148799 -1.768E-03 5.25 4 8.464E-04 7.402E-05 -17.149327 -5.280E-04 5.27 5 2.907E-04 2.497E-05 -17.149421 -9.407E-05 5.29 6 1.619E-04 7.405E-06 -17.149435 -1.342E-05 5.29 7 8.661E-05 3.263E-06 -17.149436 -1.588E-06 5.29 8 4.721E-05 2.111E-06 -17.149437 -3.325E-07 5.30 9 2.812E-05 1.118E-06 -17.149437 -1.148E-07 5.29 10 2.085E-05 7.078E-07 -17.149437 -5.690E-08 5.29 11 1.061E-05 4.043E-07 -17.149437 -2.373E-08 5.29 12 3.872E-06 2.480E-07 -17.149437 -8.150E-09 5.29 13 3.463E-06 1.478E-07 -17.149437 -2.118E-09 5.28 14 1.904E-06 8.659E-08 -17.149437 -1.383E-09 5.29 15 8.913E-07 4.858E-08 -17.149437 -3.983E-12 5.29 16 6.181E-07 2.574E-08 -17.149437 -4.966E-10 5.29 17 4.842E-07 1.578E-08 -17.149437 3.528E-10 5.30 18 1.760E-07 9.703E-09 -17.149437 -9.731E-11 5.29 19 1.079E-07 6.397E-09 -17.149437 1.067E-10 5.30 20 7.641E-08 4.445E-09 -17.149437 -7.950E-10 5.29 21 1.393E-07 1.082E-08 -17.149437 3.226E-10 5.29 22 1.679E-07 1.210E-08 -17.149437 6.338E-10 5.29 23 2.970E-07 2.124E-08 -17.149437 2.003E-11 5.29 24 1.514E-07 1.132E-08 -17.149437 -8.023E-10 5.29 25 8.463E-08 4.473E-09 -17.149437 9.849E-10 5.29 26 7.217E-08 3.711E-09 -17.149437 -1.902E-10 5.29 27 6.711E-08 3.241E-09 -17.149437 -1.309E-10 5.29 28 7.106E-08 4.887E-09 -17.149437 -1.613E-12 5.29 29 7.247E-08 1.348E-08 -17.149437 -1.107E-10 5.30 30 6.834E-08 4.300E-09 -17.149437 -2.681E-10 5.29 31 6.095E-08 7.347E-09 -17.149437 4.843E-10 5.29 32 5.055E-08 2.933E-09 -17.149437 -6.855E-11 5.29 33 2.870E-08 5.622E-09 -17.149437 -6.611E-10 5.29 34 7.550E-08 1.341E-08 -17.149437 7.733E-10 5.37 ODIIS| Insufficient progress; reset! 35 1.843E-08 4.120E-09 -17.149437 -7.876E-11 5.28 36 2.731E-08 2.046E-09 -17.149437 1.805E-10 5.32 37 8.849E-09 1.180E-09 -17.149437 -1.715E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.6243 11.9808 12.5536 -7.160E-05 5.493E-04 -5.957E-04 2 H 13.9564 13.2522 12.5002 -8.371E-04 -3.966E-04 1.659E-05 3 H 11.0703 12.9686 12.5003 9.668E-04 -2.520E-04 1.466E-05 **************************************************************** *** TOTAL STEP NR. 1684 GEOMETRY STEP NR. 66 *** *** GNMAX= 9.667619E-04 [3.36E-02] ETOT= -17.149437 *** *** GNORM= 5.289764E-04 DETOT= -4.894E-06 *** *** CNSTR= 0.000000E+00 TCPU= 195.72 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149432 TO -17.149437 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0543933 PREDICTED STEP SIZE: 0.1627655 PERFORMED STEP SIZE: 0.0543933 INVERTING L-BFGS DIRECTION 1 4.329E-03 1.507E-03 -17.107049 4.239E-02 5.22 2 4.794E-03 4.508E-04 -17.145070 -3.802E-02 5.23 3 8.270E-04 2.668E-04 -17.148277 -3.207E-03 5.25 4 9.997E-04 1.021E-04 -17.149236 -9.590E-04 5.26 5 3.880E-04 3.410E-05 -17.149412 -1.760E-04 5.29 6 2.080E-04 9.915E-06 -17.149437 -2.469E-05 5.29 7 1.044E-04 4.305E-06 -17.149439 -2.952E-06 5.29 8 5.750E-05 2.846E-06 -17.149440 -6.540E-07 5.29 9 3.850E-05 1.557E-06 -17.149440 -2.443E-07 5.29 10 3.016E-05 1.048E-06 -17.149441 -1.301E-07 5.29 11 1.600E-05 6.173E-07 -17.149441 -5.554E-08 5.29 12 6.479E-06 3.755E-07 -17.149441 -1.726E-08 5.29 13 4.609E-06 2.162E-07 -17.149441 -6.141E-09 5.29 14 2.612E-06 1.244E-07 -17.149441 -2.427E-09 5.30 15 1.047E-06 6.779E-08 -17.149441 -2.769E-10 5.29 16 6.979E-07 3.641E-08 -17.149441 -2.493E-10 5.29 17 5.459E-07 2.201E-08 -17.149441 2.604E-10 5.29 18 3.210E-07 1.339E-08 -17.149441 -3.964E-10 5.29 19 2.154E-07 8.470E-09 -17.149441 -1.402E-10 5.30 20 2.872E-07 2.280E-08 -17.149441 1.888E-10 5.29 21 6.260E-08 3.494E-09 -17.149441 -3.336E-12 5.29 22 3.735E-08 2.576E-09 -17.149441 2.861E-10 5.29 23 3.401E-08 2.154E-09 -17.149441 4.678E-10 5.29 24 3.049E-08 1.997E-09 -17.149441 -8.183E-10 5.30 25 2.927E-08 1.904E-09 -17.149441 5.507E-11 5.29 26 2.846E-08 1.651E-09 -17.149441 -2.085E-10 5.37 27 2.728E-08 1.923E-09 -17.149441 -2.215E-10 5.38 28 2.729E-08 2.010E-09 -17.149441 4.064E-10 5.37 29 2.738E-08 1.900E-09 -17.149441 -3.489E-10 5.37 30 2.568E-08 1.760E-09 -17.149441 2.897E-10 5.37 31 2.412E-08 1.413E-09 -17.149441 1.894E-12 5.37 32 2.198E-08 1.613E-09 -17.149441 2.458E-10 5.37 33 2.173E-08 1.211E-09 -17.149441 -1.449E-10 5.37 34 2.266E-08 1.234E-09 -17.149441 -6.818E-11 5.37 35 2.501E-08 1.486E-09 -17.149441 5.571E-11 5.37 ODIIS| Insufficient progress; reset! 36 2.290E-08 1.130E-09 -17.149441 2.644E-10 5.30 37 1.287E-08 2.098E-09 -17.149441 -7.883E-11 5.31 38 1.213E-08 1.418E-09 -17.149441 -2.178E-10 5.33 39 9.464E-09 1.614E-09 -17.149441 -1.798E-10 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.6178 11.9549 12.5763 -1.940E-04 7.934E-04 -2.642E-04 2 H 13.9416 13.2326 12.5003 -1.362E-03 -5.055E-04 3.109E-05 3 H 11.0617 12.9361 12.5004 1.568E-03 -2.830E-04 2.705E-05 **************************************************************** *** TOTAL STEP NR. 1723 GEOMETRY STEP NR. 67 *** *** GNMAX= 1.568259E-03 [3.25E-02] ETOT= -17.149441 *** *** GNORM= 7.738298E-04 DETOT= -3.824E-06 *** *** CNSTR= 0.000000E+00 TCPU= 207.11 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149437 TO -17.149441 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1359832 PREDICTED STEP SIZE: 0.0102309 PERFORMED STEP SIZE: 0.0102309 1 8.792E-04 2.816E-04 -17.147985 1.456E-03 5.21 2 7.455E-04 8.231E-05 -17.149303 -1.319E-03 5.23 3 1.540E-04 4.637E-05 -17.149405 -1.018E-04 5.25 4 1.961E-04 1.724E-05 -17.149435 -2.941E-05 5.27 5 7.473E-05 6.181E-06 -17.149440 -5.344E-06 5.29 6 3.949E-05 2.169E-06 -17.149441 -8.907E-07 5.29 7 1.910E-05 1.066E-06 -17.149441 -1.448E-07 5.29 8 1.461E-05 6.393E-07 -17.149441 -3.180E-08 5.29 9 7.921E-06 3.338E-07 -17.149441 -9.067E-09 5.29 10 5.504E-06 1.763E-07 -17.149441 -2.413E-09 5.30 11 2.523E-06 9.177E-08 -17.149441 -4.845E-10 5.29 12 8.300E-07 5.331E-08 -17.149441 -4.026E-10 5.29 13 4.795E-07 3.410E-08 -17.149441 -5.478E-10 5.28 14 4.230E-07 2.077E-08 -17.149441 1.004E-10 5.29 15 8.551E-08 1.202E-08 -17.149441 -6.710E-11 5.30 16 6.427E-08 6.374E-09 -17.149441 6.567E-10 5.29 17 3.439E-08 3.372E-09 -17.149441 -6.749E-10 5.28 18 1.964E-08 4.118E-09 -17.149441 -1.259E-10 5.29 19 1.773E-08 3.161E-09 -17.149441 1.497E-10 5.37 20 1.108E-08 2.290E-09 -17.149441 3.716E-10 5.37 21 9.852E-09 1.914E-09 -17.149441 3.673E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.6242 11.9573 12.5763 -1.821E-04 9.500E-04 -2.797E-04 2 H 13.9459 13.2370 12.5002 -1.352E-03 -5.995E-04 3.721E-05 3 H 11.0658 12.9347 12.5002 1.547E-03 -3.515E-04 3.167E-05 **************************************************************** *** TOTAL STEP NR. 1744 GEOMETRY STEP NR. 68 *** *** GNMAX= 1.547375E-03 [6.46E-03] ETOT= -17.149441 *** *** GNORM= 7.973227E-04 DETOT= -4.742E-07 *** *** CNSTR= 0.000000E+00 TCPU= 111.15 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149441 TO -17.149441 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2719664 PREDICTED STEP SIZE: 0.1275647 PERFORMED STEP SIZE: 0.1275647 1 1.078E-02 3.444E-03 -16.930110 2.193E-01 5.21 2 9.433E-03 1.056E-03 -17.121818 -1.917E-01 5.22 3 2.604E-03 6.468E-04 -17.141821 -2.000E-02 5.25 4 1.474E-03 2.961E-04 -17.147664 -5.843E-03 5.27 5 9.409E-04 1.001E-04 -17.149146 -1.481E-03 5.28 6 5.323E-04 3.744E-05 -17.149380 -2.339E-04 5.29 7 2.113E-04 1.867E-05 -17.149426 -4.650E-05 5.29 8 1.511E-04 1.162E-05 -17.149439 -1.255E-05 5.29 9 1.087E-04 6.337E-06 -17.149443 -4.134E-06 5.29 10 8.274E-05 3.566E-06 -17.149444 -1.559E-06 5.29 11 4.908E-05 1.961E-06 -17.149445 -3.711E-07 5.30 12 3.289E-05 1.168E-06 -17.149445 -1.030E-07 5.29 13 2.237E-05 6.365E-07 -17.149445 -4.582E-08 5.29 14 6.299E-06 3.588E-07 -17.149445 -1.575E-08 5.29 15 2.811E-06 1.997E-07 -17.149445 -5.031E-09 5.28 16 1.209E-06 1.155E-07 -17.149445 -1.890E-09 5.30 17 1.747E-06 6.630E-08 -17.149445 -4.807E-10 5.30 18 1.694E-06 3.848E-08 -17.149445 4.780E-10 5.29 19 4.928E-07 2.420E-08 -17.149445 -2.025E-10 5.29 20 1.959E-07 1.562E-08 -17.149445 9.521E-12 5.29 21 1.437E-07 9.408E-09 -17.149445 -4.720E-10 5.29 22 1.827E-07 1.357E-08 -17.149445 3.107E-10 5.30 23 2.168E-07 1.509E-08 -17.149445 -5.326E-10 5.29 24 3.300E-06 2.861E-07 -17.149445 5.921E-09 5.29 25 1.168E-07 6.607E-09 -17.149445 -5.632E-09 5.29 26 4.960E-08 2.940E-09 -17.149445 1.829E-10 5.29 27 3.875E-08 2.922E-09 -17.149445 -2.990E-10 5.30 28 3.347E-08 2.355E-09 -17.149445 1.088E-10 5.29 29 3.106E-08 2.000E-09 -17.149445 -1.108E-10 5.29 30 2.652E-08 2.098E-09 -17.149445 7.333E-10 5.29 31 2.225E-08 1.708E-09 -17.149445 -5.424E-10 5.37 32 2.239E-08 1.499E-09 -17.149445 -5.178E-11 5.37 33 1.929E-08 1.886E-09 -17.149445 -4.123E-11 5.38 34 1.758E-08 1.716E-09 -17.149445 3.252E-10 5.37 35 1.754E-08 1.648E-09 -17.149445 -2.542E-10 5.37 36 1.845E-08 2.254E-09 -17.149445 -1.680E-12 5.38 37 1.550E-08 2.042E-09 -17.149445 3.536E-10 5.37 38 1.611E-08 2.049E-09 -17.149445 -1.128E-10 5.37 ODIIS| Insufficient progress; reset! 39 1.465E-08 1.576E-09 -17.149445 8.518E-11 5.30 40 1.047E-08 1.952E-09 -17.149445 -3.785E-10 5.31 41 6.526E-09 1.387E-09 -17.149445 3.063E-10 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7052 11.9838 12.5785 -2.001E-04 1.501E-03 -2.814E-04 2 H 13.9968 13.2932 12.4991 -1.003E-03 -9.313E-04 6.404E-05 3 H 11.1198 12.9164 12.4982 1.193E-03 -6.164E-04 4.921E-05 **************************************************************** *** TOTAL STEP NR. 1785 GEOMETRY STEP NR. 69 *** *** GNMAX= 1.500592E-03 [8.10E-02] ETOT= -17.149445 *** *** GNORM= 8.201746E-04 DETOT= -3.906E-06 *** *** CNSTR= 0.000000E+00 TCPU= 217.48 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149441 TO -17.149445 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1594559 PREDICTED STEP SIZE: 0.1410511 PERFORMED STEP SIZE: 0.1410511 INVERTING L-BFGS DIRECTION 1 1.197E-02 3.782E-03 -16.884939 2.645E-01 5.22 2 1.030E-02 1.177E-03 -17.113560 -2.286E-01 5.22 3 2.709E-03 7.304E-04 -17.139450 -2.589E-02 5.24 4 1.447E-03 3.438E-04 -17.146996 -7.546E-03 5.26 5 1.107E-03 1.202E-04 -17.149020 -2.024E-03 5.28 6 6.364E-04 4.363E-05 -17.149363 -3.432E-04 5.29 7 3.069E-04 2.201E-05 -17.149427 -6.333E-05 5.29 8 1.941E-04 1.370E-05 -17.149442 -1.587E-05 5.29 9 1.385E-04 7.353E-06 -17.149448 -5.458E-06 5.29 10 9.628E-05 4.068E-06 -17.149450 -2.084E-06 5.30 11 5.048E-05 2.161E-06 -17.149451 -5.103E-07 5.29 12 2.964E-05 1.308E-06 -17.149451 -1.331E-07 5.29 13 1.327E-05 7.388E-07 -17.149451 -6.192E-08 5.29 14 5.922E-06 4.283E-07 -17.149451 -2.395E-08 5.29 15 1.741E-06 2.459E-07 -17.149451 -8.061E-09 5.29 16 1.232E-06 1.495E-07 -17.149451 -1.984E-09 5.30 17 8.611E-07 8.915E-08 -17.149451 -1.296E-09 5.29 18 5.394E-07 5.198E-08 -17.149451 -3.107E-10 5.29 19 5.329E-07 3.303E-08 -17.149451 -2.622E-10 5.29 20 3.403E-07 2.431E-08 -17.149451 -2.301E-10 5.29 21 1.776E-07 1.496E-08 -17.149451 4.774E-10 5.30 22 1.053E-07 9.290E-09 -17.149451 -1.908E-10 5.29 23 8.405E-08 5.463E-09 -17.149451 -2.121E-10 5.29 24 5.173E-08 9.348E-09 -17.149451 -3.203E-10 5.29 25 6.599E-08 2.993E-09 -17.149451 6.106E-10 5.29 26 3.164E-08 2.302E-09 -17.149451 -3.063E-10 5.29 27 2.172E-08 2.107E-09 -17.149451 1.028E-10 5.29 28 1.879E-08 1.769E-09 -17.149451 -2.565E-10 5.38 29 1.905E-08 1.537E-09 -17.149451 1.806E-11 5.37 30 1.707E-08 1.226E-09 -17.149451 -4.215E-11 5.38 31 1.720E-08 1.250E-09 -17.149451 1.177E-10 5.37 32 1.709E-08 1.264E-09 -17.149451 -1.115E-10 5.37 33 1.717E-08 1.816E-09 -17.149451 -9.024E-13 5.37 34 1.673E-08 1.684E-09 -17.149451 1.219E-10 5.37 35 1.522E-08 1.418E-09 -17.149451 2.524E-10 5.37 36 1.465E-08 1.208E-09 -17.149451 1.003E-10 5.37 37 1.451E-08 9.973E-10 -17.149451 -5.294E-11 5.37 38 1.226E-08 1.200E-09 -17.149451 9.059E-12 5.37 39 1.200E-08 9.118E-10 -17.149451 7.343E-11 5.37 40 1.066E-08 7.593E-10 -17.149451 2.336E-11 5.38 41 1.035E-08 7.289E-10 -17.149451 5.298E-11 5.37 42 1.006E-08 7.329E-10 -17.149451 -3.603E-11 5.37 43 9.464E-09 6.729E-10 -17.149451 4.019E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7983 11.9959 12.5870 1.328E-04 -7.724E-07 -1.389E-05 2 H 14.0481 13.3491 12.4981 2.974E-04 -2.523E-05 1.418E-05 3 H 11.1781 12.8731 12.4965 -4.207E-04 -2.290E-05 -1.070E-05 **************************************************************** *** TOTAL STEP NR. 1828 GEOMETRY STEP NR. 70 *** *** GNMAX= 4.206710E-04 [9.31E-02] ETOT= -17.149451 *** *** GNORM= 1.778662E-04 DETOT= -5.786E-06 *** *** CNSTR= 0.000000E+00 TCPU= 228.61 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149445 TO -17.149451 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3189118 PREDICTED STEP SIZE: 0.0574054 PERFORMED STEP SIZE: 0.0574054 1 4.881E-03 1.565E-03 -17.104327 4.512E-02 5.22 2 4.170E-03 4.639E-04 -17.144799 -4.047E-02 5.23 3 6.827E-04 2.711E-04 -17.148182 -3.383E-03 5.25 4 8.437E-04 1.117E-04 -17.149189 -1.007E-03 5.27 5 4.498E-04 3.775E-05 -17.149409 -2.200E-04 5.29 6 2.197E-04 1.293E-05 -17.149444 -3.404E-05 5.29 7 1.052E-04 6.766E-06 -17.149449 -5.235E-06 5.29 8 6.999E-05 4.098E-06 -17.149450 -1.245E-06 5.29 9 4.111E-05 2.060E-06 -17.149450 -3.442E-07 5.30 10 3.110E-05 1.085E-06 -17.149450 -1.136E-07 5.29 11 1.561E-05 5.340E-07 -17.149450 -2.978E-08 5.29 12 7.080E-06 3.121E-07 -17.149450 -7.863E-09 5.29 13 2.760E-06 1.929E-07 -17.149450 -3.230E-09 5.30 14 1.780E-06 1.155E-07 -17.149450 -1.488E-09 5.28 15 1.095E-06 6.826E-08 -17.149450 -6.349E-10 5.29 16 1.158E-06 3.754E-08 -17.149450 2.196E-10 5.30 17 3.474E-07 2.057E-08 -17.149450 -3.016E-10 5.29 18 1.521E-07 1.136E-08 -17.149450 -3.509E-10 5.29 19 3.136E-07 1.895E-08 -17.149450 3.675E-10 5.29 20 5.308E-08 3.751E-09 -17.149450 -1.334E-10 5.30 21 3.298E-08 2.540E-09 -17.149450 -5.555E-10 5.29 22 2.079E-08 2.272E-09 -17.149450 8.787E-10 5.29 23 1.505E-08 2.091E-09 -17.149450 -4.047E-10 5.37 24 1.317E-08 1.545E-09 -17.149450 -1.409E-10 5.38 25 9.718E-09 1.982E-09 -17.149450 2.547E-10 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7625 11.9814 12.5870 -1.492E-04 -2.242E-04 -4.981E-06 2 H 14.0242 13.3237 12.4986 -2.273E-05 1.370E-04 -2.309E-06 3 H 11.1543 12.8789 12.4976 1.724E-04 4.881E-05 -7.670E-06 **************************************************************** *** TOTAL STEP NR. 1853 GEOMETRY STEP NR. 71 *** *** GNMAX= 2.241952E-04 [3.57E-02] ETOT= -17.149450 *** *** GNORM= 1.173914E-04 DETOT= 2.774E-07 *** *** CNSTR= 0.000000E+00 TCPU= 132.36 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149451 TO -17.149450 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0287027 PREDICTED STEP SIZE: 0.0574054 PERFORMED STEP SIZE: 0.0287027 INVERTING L-BFGS DIRECTION 1 2.455E-03 7.851E-04 -17.138123 1.133E-02 5.21 2 2.104E-03 2.299E-04 -17.148363 -1.024E-02 5.22 3 4.242E-04 1.305E-04 -17.149164 -8.009E-04 5.25 4 5.154E-04 5.015E-05 -17.149396 -2.322E-04 5.27 5 2.070E-04 1.756E-05 -17.149441 -4.482E-05 5.29 6 9.844E-05 6.208E-06 -17.149448 -7.166E-06 5.29 7 4.726E-05 3.081E-06 -17.149449 -1.208E-06 5.29 8 3.601E-05 1.852E-06 -17.149450 -2.796E-07 5.30 9 2.061E-05 9.741E-07 -17.149450 -7.659E-08 5.29 10 1.543E-05 5.292E-07 -17.149450 -2.533E-08 5.29 11 8.057E-06 2.813E-07 -17.149450 -7.103E-09 5.30 12 3.786E-06 1.677E-07 -17.149450 -2.476E-09 5.30 13 1.329E-06 1.038E-07 -17.149450 -7.219E-10 5.29 14 9.752E-07 6.126E-08 -17.149450 -1.032E-09 5.29 15 4.544E-07 3.586E-08 -17.149450 -5.603E-10 5.29 16 4.765E-07 1.911E-08 -17.149450 2.573E-10 5.29 17 1.293E-07 1.019E-08 -17.149450 3.986E-10 5.29 18 4.182E-08 5.728E-09 -17.149450 -4.423E-10 5.30 19 9.884E-08 1.375E-08 -17.149450 2.933E-10 5.29 20 1.824E-07 2.450E-08 -17.149450 5.324E-11 5.29 21 4.613E-07 2.763E-08 -17.149450 9.104E-11 5.29 22 2.289E-07 1.103E-08 -17.149450 -9.804E-11 5.29 23 2.196E-08 2.643E-09 -17.149450 -1.004E-10 5.29 24 1.073E-08 1.901E-09 -17.149450 -9.472E-11 5.38 25 1.024E-08 1.340E-09 -17.149450 1.827E-10 5.37 26 9.526E-09 1.146E-09 -17.149450 -3.405E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.8161 12.0031 12.5870 2.952E-04 8.253E-05 -1.603E-05 2 H 14.0600 13.3618 12.4978 4.757E-04 -8.798E-05 2.156E-05 3 H 11.1900 12.8702 12.4960 -7.618E-04 -4.196E-05 -1.460E-05 **************************************************************** *** TOTAL STEP NR. 1879 GEOMETRY STEP NR. 72 *** *** GNMAX= 7.617820E-04 [5.36E-02] ETOT= -17.149450 *** *** GNORM= 3.181523E-04 DETOT= 7.961E-07 *** *** CNSTR= 0.000000E+00 TCPU= 137.64 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149451 TO -17.149450 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0143513 PREDICTED STEP SIZE: 0.0287027 PERFORMED STEP SIZE: 0.0143513 INVERTING L-BFGS DIRECTION 1 1.227E-03 3.924E-04 -17.146620 2.829E-03 5.22 2 1.051E-03 1.149E-04 -17.149181 -2.561E-03 5.23 3 2.152E-04 6.492E-05 -17.149380 -1.993E-04 5.25 4 2.744E-04 2.430E-05 -17.149438 -5.774E-05 5.27 5 1.048E-04 8.695E-06 -17.149449 -1.064E-05 5.29 6 4.677E-05 3.024E-06 -17.149451 -1.781E-06 5.29 7 2.107E-05 1.510E-06 -17.149451 -2.813E-07 5.29 8 1.654E-05 9.041E-07 -17.149451 -6.178E-08 5.29 9 8.903E-06 4.647E-07 -17.149451 -1.647E-08 5.29 10 6.415E-06 2.418E-07 -17.149451 -4.847E-09 5.30 11 2.957E-06 1.232E-07 -17.149451 -1.582E-09 5.29 12 9.862E-07 7.108E-08 -17.149451 -4.916E-10 5.29 13 6.392E-07 4.595E-08 -17.149451 9.024E-12 5.29 14 2.702E-07 2.787E-08 -17.149451 -3.341E-10 5.29 15 1.284E-07 1.599E-08 -17.149451 2.912E-10 5.30 16 9.457E-08 8.146E-09 -17.149451 -6.006E-11 5.29 17 2.218E-07 3.062E-08 -17.149451 -6.802E-11 5.29 18 2.987E-08 4.398E-09 -17.149451 9.020E-11 5.29 19 2.638E-08 2.336E-09 -17.149451 -2.202E-10 5.37 20 2.073E-08 1.901E-09 -17.149451 -1.986E-11 5.38 21 1.516E-08 1.977E-09 -17.149451 -2.364E-10 5.37 22 1.039E-08 1.790E-09 -17.149451 7.198E-11 5.37 23 9.188E-09 1.516E-09 -17.149451 -1.947E-12 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7893 11.9923 12.5870 5.660E-05 -4.961E-05 -1.224E-05 2 H 14.0421 13.3427 12.4982 2.128E-04 1.082E-05 1.025E-05 3 H 11.1722 12.8745 12.4968 -2.613E-04 -9.241E-06 -9.328E-06 **************************************************************** *** TOTAL STEP NR. 1902 GEOMETRY STEP NR. 73 *** *** GNMAX= 2.613335E-04 [2.68E-02] ETOT= -17.149451 *** *** GNORM= 1.153747E-04 DETOT= -1.301E-06 *** *** CNSTR= 0.000000E+00 TCPU= 121.93 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0358784 PREDICTED STEP SIZE: 0.0138168 PERFORMED STEP SIZE: 0.0138168 1 1.200E-03 3.764E-04 -17.146855 2.596E-03 5.21 2 9.562E-04 1.101E-04 -17.149205 -2.350E-03 5.23 3 2.038E-04 6.202E-05 -17.149387 -1.816E-04 5.25 4 2.497E-04 2.302E-05 -17.149440 -5.275E-05 5.27 5 9.771E-05 8.267E-06 -17.149449 -9.561E-06 5.29 6 5.622E-05 2.907E-06 -17.149451 -1.605E-06 5.28 7 2.735E-05 1.451E-06 -17.149451 -2.588E-07 5.29 8 2.079E-05 8.604E-07 -17.149451 -5.674E-08 5.30 9 1.099E-05 4.449E-07 -17.149451 -1.533E-08 5.29 10 7.289E-06 2.309E-07 -17.149451 -4.520E-09 5.29 11 2.922E-06 1.175E-07 -17.149451 -8.393E-10 5.29 12 8.234E-07 6.635E-08 -17.149451 -4.830E-10 5.29 13 5.485E-07 4.306E-08 -17.149451 -6.293E-11 5.29 14 6.236E-07 2.633E-08 -17.149451 1.269E-10 5.29 15 1.448E-07 1.571E-08 -17.149451 -2.645E-10 5.30 16 1.059E-07 8.457E-09 -17.149451 -3.973E-10 5.29 17 1.136E-07 8.632E-09 -17.149451 3.969E-10 5.29 18 3.176E-08 3.159E-09 -17.149451 -4.381E-10 5.29 19 1.231E-08 2.157E-09 -17.149451 -1.564E-10 5.30 20 1.074E-08 1.600E-09 -17.149451 -2.639E-10 5.37 21 8.809E-09 1.706E-09 -17.149451 5.008E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7803 11.9903 12.5862 1.955E-05 4.347E-05 -3.325E-05 2 H 14.0369 13.3370 12.4982 1.047E-04 -4.856E-05 1.339E-05 3 H 11.1663 12.8779 12.4970 -1.183E-04 -4.254E-05 -4.611E-06 **************************************************************** *** TOTAL STEP NR. 1923 GEOMETRY STEP NR. 74 *** *** GNMAX= 1.182614E-04 [9.01E-03] ETOT= -17.149451 *** *** GNORM= 6.027534E-05 DETOT= -1.146E-08 *** *** CNSTR= 0.000000E+00 TCPU= 111.10 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0717567 PREDICTED STEP SIZE: 0.0030930 PERFORMED STEP SIZE: 0.0030930 INVERTING L-BFGS DIRECTION 1 2.320E-04 8.006E-05 -17.149333 1.181E-04 5.22 2 2.186E-04 2.346E-05 -17.149440 -1.068E-04 5.23 3 4.250E-05 1.337E-05 -17.149448 -8.311E-06 5.25 4 5.224E-05 4.909E-06 -17.149450 -2.439E-06 5.27 5 2.096E-05 1.721E-06 -17.149451 -4.315E-07 5.29 6 1.227E-05 5.680E-07 -17.149451 -6.741E-08 5.29 7 6.126E-06 2.664E-07 -17.149451 -9.184E-09 5.29 8 4.011E-06 1.577E-07 -17.149451 -1.550E-09 5.29 9 1.909E-06 7.946E-08 -17.149451 -6.927E-10 5.30 10 1.162E-06 3.969E-08 -17.149451 -1.303E-10 5.29 11 3.729E-07 1.821E-08 -17.149451 -3.813E-10 5.29 12 1.755E-07 9.097E-09 -17.149451 3.636E-10 5.29 13 9.091E-08 5.466E-09 -17.149451 7.400E-11 5.29 14 7.302E-08 3.814E-09 -17.149451 -7.652E-11 5.30 15 1.141E-07 9.927E-09 -17.149451 -9.489E-11 5.29 16 6.572E-08 5.715E-09 -17.149451 -1.589E-10 5.29 17 2.442E-08 3.998E-09 -17.149451 -1.075E-10 5.29 18 3.314E-08 3.315E-09 -17.149451 7.782E-10 5.38 19 2.982E-08 5.003E-09 -17.149451 -5.241E-10 5.37 20 9.597E-09 1.820E-09 -17.149451 4.041E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7788 11.9912 12.5856 1.219E-05 1.310E-04 -4.988E-05 2 H 14.0365 13.3367 12.4983 5.312E-05 -1.044E-04 1.694E-05 3 H 11.1656 12.8802 12.4970 -5.967E-05 -7.526E-05 -1.327E-06 **************************************************************** *** TOTAL STEP NR. 1943 GEOMETRY STEP NR. 75 *** *** GNMAX= 1.310101E-04 [2.26E-03] ETOT= -17.149451 *** *** GNORM= 6.914278E-05 DETOT= -5.726E-10 *** *** CNSTR= 0.000000E+00 TCPU= 105.91 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1435135 PREDICTED STEP SIZE: 0.0035279 PERFORMED STEP SIZE: 0.0035279 INVERTING L-BFGS DIRECTION 1 2.701E-04 8.976E-05 -17.149300 1.508E-04 5.22 2 2.524E-04 2.628E-05 -17.149437 -1.363E-04 5.23 3 4.826E-05 1.498E-05 -17.149447 -1.077E-05 5.25 4 5.931E-05 5.693E-06 -17.149450 -3.040E-06 5.27 5 2.275E-05 1.984E-06 -17.149451 -5.753E-07 5.29 6 1.178E-05 6.412E-07 -17.149451 -9.006E-08 5.29 7 6.247E-06 3.021E-07 -17.149451 -1.209E-08 5.29 8 3.922E-06 1.909E-07 -17.149451 -3.138E-09 5.29 9 2.198E-06 1.024E-07 -17.149451 -7.019E-10 5.30 10 1.632E-06 5.815E-08 -17.149451 -6.152E-10 5.30 11 8.121E-07 3.154E-08 -17.149451 4.651E-11 5.30 12 2.180E-07 1.840E-08 -17.149451 4.686E-10 5.29 13 1.431E-07 1.177E-08 -17.149451 -6.354E-10 5.29 14 1.646E-07 1.605E-08 -17.149451 1.263E-10 5.29 15 1.857E-07 1.771E-08 -17.149451 3.288E-10 5.30 16 2.137E-07 1.986E-08 -17.149451 -5.427E-10 5.29 17 4.738E-07 5.430E-08 -17.149451 3.797E-10 5.29 18 9.404E-08 6.282E-09 -17.149451 -3.232E-10 5.29 19 3.217E-08 3.811E-09 -17.149451 3.979E-10 5.30 20 3.113E-08 2.362E-09 -17.149451 2.086E-10 5.28 21 2.955E-08 1.983E-09 -17.149451 -7.803E-11 5.30 22 2.713E-08 1.731E-09 -17.149451 -3.589E-10 5.38 23 2.230E-08 1.566E-09 -17.149451 -1.910E-10 5.37 24 2.018E-08 1.262E-09 -17.149451 2.491E-10 5.37 25 2.132E-08 1.711E-09 -17.149451 -3.115E-10 5.37 26 1.873E-08 1.615E-09 -17.149451 1.915E-10 5.37 27 1.708E-08 1.416E-09 -17.149451 1.592E-10 5.38 28 1.654E-08 1.154E-09 -17.149451 3.417E-11 5.37 29 1.645E-08 9.621E-10 -17.149451 -6.458E-11 5.37 30 1.440E-08 1.022E-09 -17.149451 1.242E-10 5.37 31 1.335E-08 1.006E-09 -17.149451 -1.688E-10 5.37 32 1.254E-08 8.749E-10 -17.149451 8.884E-11 5.38 33 1.246E-08 8.673E-10 -17.149451 1.510E-10 5.37 34 1.292E-08 7.164E-10 -17.149451 -3.408E-11 5.37 35 1.194E-08 7.940E-10 -17.149451 8.517E-11 5.37 36 1.286E-08 7.511E-10 -17.149451 -3.497E-11 5.37 37 1.194E-08 7.860E-10 -17.149451 2.258E-11 5.38 38 1.305E-08 8.120E-10 -17.149451 -7.175E-11 5.37 ODIIS| Insufficient progress; reset! 39 1.187E-08 9.266E-10 -17.149451 1.578E-10 5.29 40 8.891E-09 1.719E-09 -17.149451 -1.043E-10 5.32 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7799 11.9930 12.5851 3.358E-06 1.895E-04 -6.146E-05 2 H 14.0378 13.3382 12.4982 4.613E-05 -1.361E-04 1.919E-05 3 H 11.1668 12.8818 12.4969 -4.348E-05 -1.032E-04 9.831E-07 **************************************************************** *** TOTAL STEP NR. 1983 GEOMETRY STEP NR. 76 *** *** GNMAX= 1.894623E-04 [1.75E-03] ETOT= -17.149451 *** *** GNORM= 9.021407E-05 DETOT= -8.615E-09 *** *** CNSTR= 0.000000E+00 TCPU= 212.91 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2870270 PREDICTED STEP SIZE: 0.0026835 PERFORMED STEP SIZE: 0.0026835 1 1.985E-04 6.565E-05 -17.149370 8.087E-05 5.21 2 1.854E-04 1.921E-05 -17.149443 -7.314E-05 5.23 3 3.636E-05 1.094E-05 -17.149449 -5.784E-06 5.26 4 4.481E-05 4.184E-06 -17.149451 -1.621E-06 5.26 5 1.672E-05 1.471E-06 -17.149451 -3.102E-07 5.30 6 9.436E-06 4.798E-07 -17.149451 -5.010E-08 5.29 7 5.079E-06 2.266E-07 -17.149451 -7.302E-09 5.29 8 3.161E-06 1.432E-07 -17.149451 -4.574E-10 5.30 9 1.735E-06 7.723E-08 -17.149451 -8.275E-10 5.29 10 1.227E-06 4.396E-08 -17.149451 -7.189E-10 5.29 11 5.472E-07 2.401E-08 -17.149451 -7.012E-11 5.29 12 1.787E-07 1.443E-08 -17.149451 7.421E-11 5.30 13 6.552E-08 8.815E-09 -17.149451 -3.231E-10 5.29 14 3.796E-08 5.334E-09 -17.149451 9.932E-10 5.29 15 2.735E-08 3.349E-09 -17.149451 -1.419E-10 5.29 16 2.321E-08 4.051E-09 -17.149451 -7.111E-11 5.38 17 1.558E-08 3.178E-09 -17.149451 3.937E-11 5.37 18 1.431E-08 2.377E-09 -17.149451 -5.209E-11 5.37 19 9.392E-09 1.955E-09 -17.149451 -3.627E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7808 11.9943 12.5848 1.973E-05 2.071E-04 -6.564E-05 2 H 14.0386 13.3394 12.4981 2.985E-05 -1.539E-04 2.030E-05 3 H 11.1677 12.8831 12.4968 -4.320E-05 -1.037E-04 1.015E-06 **************************************************************** *** TOTAL STEP NR. 2002 GEOMETRY STEP NR. 77 *** *** GNMAX= 2.071093E-04 [1.29E-03] ETOT= -17.149451 *** *** GNORM= 9.728671E-05 DETOT= -4.097E-08 *** *** CNSTR= 0.000000E+00 TCPU= 100.69 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0033544 PREDICTED STEP SIZE: 0.1246204 PERFORMED STEP SIZE: 0.0033544 1 2.450E-04 8.256E-05 -17.149323 1.276E-04 5.22 2 2.333E-04 2.414E-05 -17.149439 -1.154E-04 5.23 3 4.558E-05 1.372E-05 -17.149448 -9.097E-06 5.25 4 5.675E-05 5.235E-06 -17.149451 -2.551E-06 5.27 5 2.114E-05 1.851E-06 -17.149451 -4.889E-07 5.29 6 1.115E-05 6.099E-07 -17.149451 -7.778E-08 5.29 7 5.887E-06 2.901E-07 -17.149451 -1.196E-08 5.29 8 3.775E-06 1.823E-07 -17.149451 -2.098E-09 5.29 9 2.113E-06 9.779E-08 -17.149451 -1.086E-09 5.29 10 1.519E-06 5.521E-08 -17.149451 1.449E-10 5.29 11 4.841E-07 2.962E-08 -17.149451 -7.939E-10 5.29 12 1.557E-07 1.735E-08 -17.149451 2.247E-10 5.29 13 1.183E-07 1.022E-08 -17.149451 3.634E-10 5.28 14 9.349E-08 6.584E-09 -17.149451 1.797E-10 5.29 15 7.551E-08 4.369E-09 -17.149451 -2.403E-10 5.29 16 7.909E-08 5.052E-09 -17.149451 2.401E-11 5.29 17 8.077E-08 5.231E-09 -17.149451 -4.433E-11 5.30 18 1.019E-07 9.046E-09 -17.149451 -3.785E-10 5.29 19 5.279E-08 1.158E-08 -17.149451 -2.058E-11 5.29 20 2.934E-08 1.935E-09 -17.149451 2.718E-10 5.29 21 2.350E-08 1.996E-09 -17.149451 -5.431E-10 5.37 22 1.690E-08 1.988E-09 -17.149451 4.128E-10 5.37 23 1.399E-08 1.307E-09 -17.149451 2.153E-11 5.37 24 1.441E-08 1.385E-09 -17.149451 1.411E-10 5.37 25 1.336E-08 1.029E-09 -17.149451 3.742E-11 5.36 26 1.215E-08 9.577E-10 -17.149451 -2.172E-10 5.37 27 1.171E-08 8.941E-10 -17.149451 -8.725E-12 5.37 28 1.002E-08 7.556E-10 -17.149451 -4.555E-12 5.37 29 8.961E-09 7.489E-10 -17.149451 5.977E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7820 11.9958 12.5846 2.898E-05 2.188E-04 -6.906E-05 2 H 14.0398 13.3410 12.4979 1.844E-05 -1.654E-04 2.101E-05 3 H 11.1689 12.8845 12.4967 -4.059E-05 -1.046E-04 1.109E-06 **************************************************************** *** TOTAL STEP NR. 2031 GEOMETRY STEP NR. 78 *** *** GNMAX= 2.187548E-04 [1.57E-03] ETOT= -17.149451 *** *** GNORM= 1.022988E-04 DETOT= -5.716E-08 *** *** CNSTR= 0.000000E+00 TCPU= 153.95 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0041930 PREDICTED STEP SIZE: 0.6906913 PERFORMED STEP SIZE: 0.0041930 1 3.045E-04 1.038E-04 -17.149249 2.016E-04 5.21 2 2.903E-04 3.035E-05 -17.149432 -1.824E-04 5.23 3 5.709E-05 1.723E-05 -17.149446 -1.434E-05 5.25 4 7.057E-05 6.559E-06 -17.149450 -4.027E-06 5.27 5 2.643E-05 2.315E-06 -17.149451 -7.669E-07 5.28 6 1.459E-05 7.693E-07 -17.149451 -1.237E-07 5.29 7 7.840E-06 3.681E-07 -17.149451 -1.797E-08 5.29 8 5.011E-06 2.313E-07 -17.149451 -4.532E-09 5.29 9 2.816E-06 1.238E-07 -17.149451 -6.409E-10 5.29 10 2.003E-06 6.986E-08 -17.149451 -4.429E-10 5.29 11 9.219E-07 3.791E-08 -17.149451 -6.104E-10 5.29 12 3.329E-07 2.283E-08 -17.149451 8.301E-10 5.28 13 1.229E-07 1.383E-08 -17.149451 -1.485E-10 5.30 14 6.017E-08 8.033E-09 -17.149451 -4.904E-10 5.28 15 8.189E-08 1.290E-08 -17.149451 1.824E-10 5.29 16 1.904E-08 2.428E-09 -17.149451 1.756E-10 5.29 17 1.082E-08 1.784E-09 -17.149451 -6.335E-11 5.37 18 9.546E-09 1.583E-09 -17.149451 -3.979E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7837 11.9977 12.5844 3.768E-05 2.302E-04 -7.246E-05 2 H 14.0413 13.3430 12.4977 7.674E-06 -1.764E-04 2.169E-05 3 H 11.1704 12.8862 12.4965 -3.802E-05 -1.056E-04 1.211E-06 **************************************************************** *** TOTAL STEP NR. 2049 GEOMETRY STEP NR. 79 *** *** GNMAX= 2.302453E-04 [1.98E-03] ETOT= -17.149451 *** *** GNORM= 1.074536E-04 DETOT= -7.264E-08 *** *** CNSTR= 0.000000E+00 TCPU= 95.18 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0052412 PREDICTED STEP SIZE: 0.3651464 PERFORMED STEP SIZE: 0.0052412 1 3.790E-04 1.298E-04 -17.149136 3.151E-04 5.21 2 3.614E-04 3.795E-05 -17.149421 -2.851E-04 5.24 3 7.347E-05 2.154E-05 -17.149444 -2.242E-05 5.25 4 9.287E-05 8.196E-06 -17.149450 -6.295E-06 5.27 5 3.341E-05 2.898E-06 -17.149451 -1.197E-06 5.29 6 1.804E-05 9.638E-07 -17.149451 -1.933E-07 5.29 7 9.676E-06 4.617E-07 -17.149451 -2.872E-08 5.29 8 6.363E-06 2.899E-07 -17.149451 -6.058E-09 5.29 9 3.586E-06 1.554E-07 -17.149451 -2.080E-09 5.29 10 2.607E-06 8.766E-08 -17.149451 -9.079E-10 5.29 11 1.269E-06 4.761E-08 -17.149451 -4.795E-10 5.29 12 4.961E-07 2.870E-08 -17.149451 4.877E-10 5.29 13 1.849E-07 1.729E-08 -17.149451 -4.445E-10 5.29 14 7.544E-08 9.875E-09 -17.149451 -2.165E-10 5.28 15 1.067E-07 1.669E-08 -17.149451 3.709E-10 5.29 16 1.933E-08 2.384E-09 -17.149451 3.511E-10 5.29 17 1.318E-08 2.104E-09 -17.149451 -6.105E-11 5.37 18 1.082E-08 1.744E-09 -17.149451 4.719E-11 5.37 19 9.143E-09 1.272E-09 -17.149451 -1.533E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7857 12.0000 12.5842 4.556E-05 2.416E-04 -7.581E-05 2 H 14.0431 13.3455 12.4975 -4.086E-06 -1.870E-04 2.233E-05 3 H 11.1724 12.8883 12.4963 -3.339E-05 -1.066E-04 1.338E-06 **************************************************************** *** TOTAL STEP NR. 2068 GEOMETRY STEP NR. 80 *** *** GNMAX= 2.415606E-04 [2.49E-03] ETOT= -17.149451 *** *** GNORM= 1.126063E-04 DETOT= -9.371E-08 *** *** CNSTR= 0.000000E+00 TCPU= 100.57 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0065515 PREDICTED STEP SIZE: 0.2465319 PERFORMED STEP SIZE: 0.0065515 1 4.722E-04 1.622E-04 -17.148960 4.917E-04 5.21 2 4.513E-04 4.740E-05 -17.149404 -4.448E-04 5.24 3 9.144E-05 2.689E-05 -17.149439 -3.494E-05 5.24 4 1.150E-04 1.024E-05 -17.149449 -9.811E-06 5.28 5 4.134E-05 3.625E-06 -17.149451 -1.869E-06 5.29 6 2.238E-05 1.210E-06 -17.149451 -3.026E-07 5.29 7 1.179E-05 5.790E-07 -17.149451 -4.518E-08 5.29 8 7.754E-06 3.631E-07 -17.149451 -9.331E-09 5.29 9 4.373E-06 1.952E-07 -17.149451 -3.428E-09 5.29 10 3.149E-06 1.102E-07 -17.149451 -8.263E-10 5.29 11 1.507E-06 5.993E-08 -17.149451 -1.250E-09 5.29 12 5.952E-07 3.605E-08 -17.149451 -9.904E-11 5.29 13 3.464E-07 2.266E-08 -17.149451 6.315E-10 5.29 14 1.456E-07 1.327E-08 -17.149451 -5.306E-10 5.29 15 5.102E-08 7.449E-09 -17.149451 1.169E-10 5.29 16 3.749E-08 4.010E-09 -17.149451 9.582E-11 5.29 17 3.112E-08 2.815E-09 -17.149451 1.758E-11 5.30 18 2.693E-08 2.311E-09 -17.149451 -8.471E-11 5.29 19 2.365E-08 1.931E-09 -17.149451 2.062E-10 5.37 20 2.020E-08 1.833E-09 -17.149451 -4.302E-10 5.37 21 1.717E-08 1.772E-09 -17.149451 -2.589E-10 5.37 22 1.586E-08 1.635E-09 -17.149451 3.155E-10 5.37 23 1.826E-08 1.467E-09 -17.149451 2.821E-11 5.37 24 1.758E-08 1.182E-09 -17.149451 3.035E-10 5.37 25 1.522E-08 1.085E-09 -17.149451 -3.077E-10 5.37 26 1.454E-08 9.478E-10 -17.149451 -4.584E-11 5.37 27 1.220E-08 1.192E-09 -17.149451 4.285E-11 5.37 28 1.106E-08 8.072E-10 -17.149451 4.036E-11 5.37 29 1.050E-08 9.772E-10 -17.149451 -1.810E-10 5.37 30 1.051E-08 8.047E-10 -17.149451 4.772E-11 5.37 31 1.058E-08 8.809E-10 -17.149451 -1.139E-11 5.37 32 1.026E-08 7.898E-10 -17.149451 -1.402E-11 5.36 33 7.783E-09 9.258E-10 -17.149451 2.419E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7884 12.0028 12.5840 5.341E-05 2.521E-04 -7.901E-05 2 H 14.0454 13.3486 12.4972 -1.788E-05 -1.971E-04 2.293E-05 3 H 11.1748 12.8908 12.4960 -2.640E-05 -1.067E-04 1.432E-06 **************************************************************** *** TOTAL STEP NR. 2101 GEOMETRY STEP NR. 81 *** *** GNMAX= 2.520762E-04 [3.12E-03] ETOT= -17.149451 *** *** GNORM= 1.175728E-04 DETOT= -1.218E-07 *** *** CNSTR= 0.000000E+00 TCPU= 175.60 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149451 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0081894 PREDICTED STEP SIZE: 0.1631167 PERFORMED STEP SIZE: 0.0081894 1 5.877E-04 2.030E-04 -17.148681 7.701E-04 5.21 2 5.634E-04 5.932E-05 -17.149378 -6.967E-04 5.24 3 1.123E-04 3.363E-05 -17.149433 -5.468E-05 5.25 4 1.341E-04 1.284E-05 -17.149448 -1.535E-05 5.27 5 5.164E-05 4.540E-06 -17.149451 -2.936E-06 5.29 6 2.793E-05 1.521E-06 -17.149451 -4.744E-07 5.29 7 1.463E-05 7.293E-07 -17.149452 -7.093E-08 5.29 8 9.546E-06 4.572E-07 -17.149452 -1.624E-08 5.29 9 5.327E-06 2.460E-07 -17.149452 -4.391E-09 5.29 10 3.814E-06 1.391E-07 -17.149452 -2.332E-09 5.29 11 1.803E-06 7.571E-08 -17.149452 -5.543E-10 5.30 12 6.661E-07 4.548E-08 -17.149452 -9.665E-11 5.29 13 3.958E-07 2.842E-08 -17.149452 -3.214E-10 5.29 14 2.952E-07 1.674E-08 -17.149452 1.465E-10 5.29 15 6.942E-08 9.513E-09 -17.149452 3.996E-10 5.30 16 3.813E-08 5.553E-09 -17.149452 -5.841E-11 5.29 17 9.838E-08 2.074E-08 -17.149452 2.307E-11 5.29 18 5.434E-08 9.981E-09 -17.149452 -2.559E-10 5.29 19 3.029E-08 6.299E-09 -17.149452 -1.663E-10 5.30 20 1.368E-08 2.232E-09 -17.149452 1.118E-10 5.29 21 1.281E-08 2.343E-09 -17.149452 -1.259E-10 5.39 22 1.078E-08 1.912E-09 -17.149452 -1.618E-10 5.37 23 6.716E-09 1.214E-09 -17.149452 -3.105E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7917 12.0064 12.5838 6.608E-05 2.602E-04 -8.129E-05 2 H 14.0483 13.3525 12.4968 -3.630E-05 -2.075E-04 2.352E-05 3 H 11.1779 12.8939 12.4957 -1.956E-05 -1.032E-04 1.249E-06 **************************************************************** *** TOTAL STEP NR. 2124 GEOMETRY STEP NR. 82 *** *** GNMAX= 2.602353E-04 [3.92E-03] ETOT= -17.149452 *** *** GNORM= 1.223174E-04 DETOT= -1.547E-07 *** *** CNSTR= 0.000000E+00 TCPU= 121.79 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149451 TO -17.149452 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0102367 PREDICTED STEP SIZE: 0.1271971 PERFORMED STEP SIZE: 0.0102367 1 7.345E-04 2.531E-04 -17.148255 1.197E-03 5.22 2 6.953E-04 7.395E-05 -17.149338 -1.083E-03 5.23 3 1.485E-04 4.191E-05 -17.149422 -8.491E-05 5.25 4 1.747E-04 1.601E-05 -17.149446 -2.382E-05 5.27 5 6.448E-05 5.654E-06 -17.149451 -4.565E-06 5.30 6 3.753E-05 1.898E-06 -17.149452 -7.349E-07 5.29 7 1.997E-05 9.103E-07 -17.149452 -1.111E-07 5.29 8 1.310E-05 5.710E-07 -17.149452 -2.529E-08 5.29 9 7.420E-06 3.081E-07 -17.149452 -7.326E-09 5.29 10 5.329E-06 1.745E-07 -17.149452 -3.205E-09 5.29 11 2.544E-06 9.550E-08 -17.149452 -8.678E-10 5.30 12 9.832E-07 5.730E-08 -17.149452 -4.065E-10 5.29 13 5.069E-07 3.572E-08 -17.149452 -1.740E-10 5.29 14 4.003E-07 2.092E-08 -17.149452 1.061E-10 5.30 15 8.410E-08 1.185E-08 -17.149452 -2.894E-10 5.29 16 4.125E-08 6.294E-09 -17.149452 3.744E-11 5.29 17 2.838E-08 3.419E-09 -17.149452 1.274E-10 5.30 18 2.321E-08 2.442E-09 -17.149452 -3.533E-10 5.37 19 1.632E-08 2.214E-09 -17.149452 4.970E-11 5.37 20 1.495E-08 1.651E-09 -17.149452 -3.846E-10 5.37 21 1.332E-08 1.309E-09 -17.149452 3.298E-10 5.37 22 1.157E-08 1.041E-09 -17.149452 1.461E-10 5.37 23 9.871E-09 1.033E-09 -17.149452 -2.220E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7959 12.0108 12.5836 5.115E-05 2.700E-04 -8.424E-05 2 H 14.0519 13.3575 12.4962 -4.776E-05 -2.083E-04 2.346E-05 3 H 11.1818 12.8977 12.4953 7.977E-06 -1.094E-04 2.059E-06 **************************************************************** *** TOTAL STEP NR. 2147 GEOMETRY STEP NR. 83 *** *** GNMAX= 2.700069E-04 [4.93E-03] ETOT= -17.149452 *** *** GNORM= 1.251015E-04 DETOT= -1.824E-07 *** *** CNSTR= 0.000000E+00 TCPU= 122.03 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149452 TO -17.149452 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0255918 PREDICTED STEP SIZE: 0.1306529 PERFORMED STEP SIZE: 0.0255918 1 1.912E-03 6.677E-04 -17.141173 8.279E-03 5.21 2 1.805E-03 1.953E-04 -17.148659 -7.486E-03 5.23 3 3.938E-04 1.109E-04 -17.149246 -5.875E-04 5.25 4 4.898E-04 4.298E-05 -17.149413 -1.667E-04 5.27 5 1.729E-04 1.509E-05 -17.149446 -3.275E-05 5.29 6 9.246E-05 5.239E-06 -17.149451 -5.231E-06 5.30 7 4.754E-05 2.553E-06 -17.149452 -8.672E-07 5.29 8 3.325E-05 1.588E-06 -17.149452 -2.056E-07 5.29 9 1.996E-05 8.595E-07 -17.149452 -6.092E-08 5.29 10 1.525E-05 4.884E-07 -17.149452 -2.360E-08 5.30 11 7.816E-06 2.693E-07 -17.149452 -7.121E-09 5.29 12 3.689E-06 1.626E-07 -17.149452 -2.425E-09 5.29 13 1.466E-06 9.844E-08 -17.149452 -1.443E-09 5.29 14 1.156E-06 5.682E-08 -17.149452 -2.240E-10 5.29 15 3.602E-07 3.289E-08 -17.149452 -3.592E-10 5.29 16 3.288E-07 1.759E-08 -17.149452 1.712E-10 5.29 17 8.957E-08 9.562E-09 -17.149452 -3.744E-10 5.29 18 5.836E-08 5.384E-09 -17.149452 2.035E-10 5.29 19 3.238E-08 3.453E-09 -17.149452 -2.409E-11 5.29 20 1.971E-08 3.082E-09 -17.149452 4.704E-10 5.29 21 1.373E-08 2.357E-09 -17.149452 5.900E-11 5.38 22 1.488E-08 1.810E-09 -17.149452 -4.045E-10 5.37 23 1.414E-08 1.879E-09 -17.149452 1.470E-10 5.37 24 1.309E-08 1.510E-09 -17.149452 -2.108E-11 5.38 25 1.406E-08 1.674E-09 -17.149452 -5.961E-11 5.37 26 2.293E-08 3.940E-09 -17.149452 -3.422E-10 5.37 27 9.590E-09 1.717E-09 -17.149452 1.173E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.8089 12.0203 12.5848 4.522E-04 2.125E-04 -5.626E-05 2 H 14.0610 13.3699 12.4948 -2.183E-04 -3.210E-04 3.069E-05 3 H 11.1924 12.9040 12.4942 -2.212E-04 7.172E-05 -1.518E-05 **************************************************************** *** TOTAL STEP NR. 2174 GEOMETRY STEP NR. 84 *** *** GNMAX= 4.522134E-04 [1.30E-02] ETOT= -17.149452 *** *** GNORM= 2.257750E-04 DETOT= -3.059E-07 *** *** CNSTR= 0.000000E+00 TCPU= 143.26 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149452 TO -17.149452 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0639796 PREDICTED STEP SIZE: 0.0590998 PERFORMED STEP SIZE: 0.0590998 1 4.217E-03 1.456E-03 -17.109856 3.960E-02 5.21 2 3.895E-03 4.279E-04 -17.145501 -3.565E-02 5.23 3 8.375E-04 2.468E-04 -17.148415 -2.914E-03 5.25 4 8.293E-04 1.024E-04 -17.149238 -8.235E-04 5.27 5 3.591E-04 3.389E-05 -17.149420 -1.815E-04 5.29 6 2.139E-04 1.196E-05 -17.149446 -2.625E-05 5.30 7 1.144E-04 5.905E-06 -17.149450 -4.658E-06 5.29 8 7.320E-05 3.765E-06 -17.149452 -1.263E-06 5.29 9 4.835E-05 2.133E-06 -17.149452 -4.087E-07 5.30 10 3.898E-05 1.252E-06 -17.149452 -1.846E-07 5.29 11 2.024E-05 7.002E-07 -17.149452 -5.963E-08 5.29 12 1.065E-05 4.182E-07 -17.149452 -1.607E-08 5.30 13 3.851E-06 2.397E-07 -17.149452 -6.522E-09 5.28 14 2.455E-06 1.346E-07 -17.149452 -1.411E-09 5.29 15 5.429E-07 7.698E-08 -17.149452 -6.553E-10 5.30 16 3.145E-07 4.205E-08 -17.149452 -5.142E-10 5.29 17 2.032E-07 2.404E-08 -17.149452 -1.153E-10 5.29 18 1.389E-07 1.308E-08 -17.149452 3.732E-10 5.29 19 6.843E-08 8.080E-09 -17.149452 -3.048E-10 5.29 20 4.638E-08 5.385E-09 -17.149452 3.190E-11 5.30 21 3.853E-08 3.854E-09 -17.149452 1.972E-10 5.29 22 3.365E-08 3.109E-09 -17.149452 -3.292E-10 5.29 23 2.912E-08 2.650E-09 -17.149452 1.873E-10 5.30 24 5.424E-08 1.123E-08 -17.149452 -6.116E-11 5.37 25 5.844E-08 1.236E-08 -17.149452 -8.232E-11 5.37 26 3.704E-08 7.927E-09 -17.149452 -1.281E-11 5.38 27 1.770E-08 2.019E-09 -17.149452 1.119E-10 5.37 28 1.367E-08 2.129E-09 -17.149452 3.788E-10 5.37 29 1.283E-08 1.327E-09 -17.149452 9.042E-11 5.38 30 1.219E-08 1.043E-09 -17.149452 -1.993E-11 5.37 31 1.185E-08 1.218E-09 -17.149452 -2.222E-10 5.38 32 8.712E-09 1.709E-09 -17.149452 3.505E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.8330 12.0457 12.5836 8.151E-05 2.461E-04 -8.315E-05 2 H 14.0818 13.3986 12.4916 -1.731E-04 -1.976E-04 2.145E-05 3 H 11.2154 12.9256 12.4919 9.885E-05 -4.419E-05 -2.211E-06 **************************************************************** *** TOTAL STEP NR. 2206 GEOMETRY STEP NR. 85 *** *** GNMAX= 2.460579E-04 [2.87E-02] ETOT= -17.149452 *** *** GNORM= 1.313483E-04 DETOT= -3.315E-07 *** *** CNSTR= 0.000000E+00 TCPU= 169.90 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149452 TO -17.149452 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1279592 PREDICTED STEP SIZE: 0.0145198 PERFORMED STEP SIZE: 0.0145198 1 9.997E-04 3.539E-04 -17.147135 2.317E-03 5.22 2 9.919E-04 1.039E-04 -17.149229 -2.093E-03 5.23 3 1.882E-04 5.957E-05 -17.149394 -1.651E-04 5.25 4 2.297E-04 2.209E-05 -17.149442 -4.853E-05 5.27 5 9.492E-05 7.670E-06 -17.149451 -8.727E-06 5.29 6 5.311E-05 2.486E-06 -17.149452 -1.340E-06 5.30 7 2.692E-05 1.167E-06 -17.149453 -1.729E-07 5.29 8 1.653E-05 6.932E-07 -17.149453 -3.444E-08 5.30 9 7.956E-06 3.475E-07 -17.149453 -8.477E-09 5.29 10 5.002E-06 1.743E-07 -17.149453 -3.383E-09 5.29 11 1.643E-06 8.049E-08 -17.149453 -7.619E-10 5.29 12 7.865E-07 4.080E-08 -17.149453 -3.166E-10 5.29 13 7.773E-07 2.654E-08 -17.149453 8.639E-11 5.29 14 2.514E-07 1.672E-08 -17.149453 -1.433E-10 5.30 15 1.059E-07 1.091E-08 -17.149453 3.483E-10 5.29 16 7.548E-08 6.781E-09 -17.149453 -4.148E-10 5.29 17 1.025E-07 1.081E-08 -17.149453 4.696E-10 5.30 18 1.214E-07 1.206E-08 -17.149453 -3.299E-10 5.29 19 8.283E-07 9.448E-08 -17.149453 3.580E-10 5.29 20 9.021E-08 9.740E-09 -17.149453 -4.736E-10 5.30 21 2.837E-08 3.194E-09 -17.149453 5.211E-10 5.29 22 1.634E-08 1.966E-09 -17.149453 -8.227E-10 5.37 23 1.606E-08 1.949E-09 -17.149453 3.380E-10 5.37 24 1.487E-08 1.490E-09 -17.149453 -3.854E-10 5.37 25 1.361E-08 1.350E-09 -17.149453 6.959E-11 5.38 26 1.326E-08 1.010E-09 -17.149453 7.794E-11 5.36 27 1.311E-08 1.334E-09 -17.149453 7.808E-11 5.37 28 1.253E-08 1.001E-09 -17.149453 1.256E-10 5.37 29 1.266E-08 8.437E-10 -17.149453 1.273E-10 5.37 30 1.272E-08 7.408E-10 -17.149453 1.156E-11 5.38 31 1.264E-08 7.767E-10 -17.149453 9.823E-11 5.37 32 1.268E-08 7.658E-10 -17.149453 -1.949E-11 5.37 33 1.249E-08 7.044E-10 -17.149453 -1.688E-12 5.37 34 1.191E-08 7.628E-10 -17.149453 -1.060E-10 5.37 35 1.196E-08 8.951E-10 -17.149453 2.471E-11 5.38 36 1.112E-08 6.622E-10 -17.149453 4.676E-11 5.37 37 1.099E-08 6.257E-10 -17.149453 2.204E-11 5.37 38 1.093E-08 6.219E-10 -17.149453 4.899E-12 5.37 39 1.095E-08 6.121E-10 -17.149453 2.302E-12 5.38 40 1.093E-08 6.525E-10 -17.149453 -6.938E-12 5.37 ODIIS| Insufficient progress; reset! 41 1.079E-08 6.232E-10 -17.149453 4.826E-11 5.29 42 1.073E-08 1.293E-09 -17.149453 -2.256E-10 5.32 43 8.508E-09 1.130E-09 -17.149453 -1.077E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.8394 12.0408 12.5861 6.510E-05 1.019E-04 -3.795E-05 2 H 14.0826 13.3989 12.4918 -1.114E-04 -1.077E-04 1.544E-05 3 H 11.2182 12.9142 12.4921 5.008E-05 1.436E-06 -6.623E-06 **************************************************************** *** TOTAL STEP NR. 2249 GEOMETRY STEP NR. 86 *** *** GNMAX= 1.114358E-04 [1.14E-02] ETOT= -17.149453 *** *** GNORM= 6.902852E-05 DETOT= -2.610E-07 *** *** CNSTR= 0.000000E+00 TCPU= 228.97 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149452 TO -17.149453 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2559185 PREDICTED STEP SIZE: 0.0752877 PERFORMED STEP SIZE: 0.0752877 1 6.402E-03 2.033E-03 -17.073622 7.583E-02 5.22 2 5.410E-03 6.076E-04 -17.141264 -6.764E-02 5.22 3 9.840E-04 3.611E-04 -17.147175 -5.911E-03 5.25 4 9.544E-04 1.531E-04 -17.148971 -1.796E-03 5.27 5 5.688E-04 5.080E-05 -17.149378 -4.077E-04 5.29 6 3.074E-04 1.762E-05 -17.149440 -6.134E-05 5.29 7 1.458E-04 9.216E-06 -17.149450 -9.782E-06 5.29 8 9.397E-05 5.598E-06 -17.149452 -2.414E-06 5.29 9 5.532E-05 2.861E-06 -17.149453 -6.828E-07 5.29 10 4.025E-05 1.531E-06 -17.149453 -2.426E-07 5.29 11 2.003E-05 7.782E-07 -17.149453 -6.565E-08 5.30 12 1.010E-05 4.693E-07 -17.149453 -1.890E-08 5.29 13 3.431E-06 2.880E-07 -17.149453 -8.543E-09 5.29 14 2.512E-06 1.763E-07 -17.149453 -3.940E-09 5.29 15 1.064E-06 1.074E-07 -17.149453 -2.268E-09 5.29 16 1.151E-06 6.247E-08 -17.149453 6.457E-10 5.29 17 3.648E-07 3.646E-08 -17.149453 -5.696E-10 5.29 18 2.786E-07 2.037E-08 -17.149453 -1.829E-10 5.29 19 5.520E-07 4.846E-08 -17.149453 1.188E-10 5.29 20 5.571E-08 6.200E-09 -17.149453 -4.281E-12 5.29 21 6.144E-08 4.008E-09 -17.149453 3.150E-10 5.29 22 5.238E-08 2.997E-09 -17.149453 -4.524E-11 5.29 23 6.239E-08 4.359E-09 -17.149453 -4.555E-10 5.30 24 3.086E-07 5.149E-08 -17.149453 4.192E-10 5.29 25 3.383E-08 3.406E-09 -17.149453 -5.385E-10 5.29 26 6.494E-08 9.633E-09 -17.149453 4.037E-10 5.29 27 1.938E-08 2.121E-09 -17.149453 -3.968E-10 5.30 28 1.674E-08 1.716E-09 -17.149453 1.015E-10 5.38 29 1.504E-08 1.658E-09 -17.149453 8.536E-11 5.37 30 1.337E-08 1.358E-09 -17.149453 -3.872E-11 5.37 31 1.302E-08 1.451E-09 -17.149453 3.477E-11 5.36 32 1.270E-08 1.050E-09 -17.149453 -2.126E-11 5.38 33 1.266E-08 1.036E-09 -17.149453 -6.299E-11 5.37 34 1.173E-08 1.316E-09 -17.149453 3.360E-10 5.37 35 1.027E-08 1.057E-09 -17.149453 -2.153E-10 5.36 36 9.914E-09 9.298E-10 -17.149453 1.112E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.8887 12.0438 12.5943 1.628E-05 -5.802E-04 1.307E-04 2 H 14.1063 13.4263 12.4904 3.491E-04 3.756E-04 -1.980E-05 3 H 11.2502 12.8855 12.4912 -3.817E-04 1.994E-04 -3.226E-05 **************************************************************** *** TOTAL STEP NR. 2285 GEOMETRY STEP NR. 87 *** *** GNMAX= 5.801797E-04 [4.93E-02] ETOT= -17.149453 *** *** GNORM= 2.988608E-04 DETOT= -3.161E-07 *** *** CNSTR= 0.000000E+00 TCPU= 191.02 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149453 TO -17.149453 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0941097 PREDICTED STEP SIZE: 0.0213490 PERFORMED STEP SIZE: 0.0213490 1 1.705E-03 5.497E-04 -17.143910 5.543E-03 5.21 2 1.443E-03 1.608E-04 -17.148927 -5.017E-03 5.23 3 3.194E-04 9.108E-05 -17.149315 -3.881E-04 5.26 4 3.556E-04 3.385E-05 -17.149429 -1.134E-04 5.27 5 1.377E-04 1.182E-05 -17.149449 -2.055E-05 5.29 6 8.010E-05 4.108E-06 -17.149453 -3.201E-06 5.31 7 3.927E-05 1.954E-06 -17.149453 -4.975E-07 5.29 8 2.756E-05 1.138E-06 -17.149453 -1.077E-07 5.29 9 1.385E-05 5.892E-07 -17.149453 -2.630E-08 5.30 10 9.109E-06 2.998E-07 -17.149453 -8.688E-09 5.29 11 3.427E-06 1.466E-07 -17.149453 -1.797E-09 5.29 12 1.190E-06 7.898E-08 -17.149453 -7.870E-10 5.30 13 9.366E-07 5.098E-08 -17.149453 2.226E-10 5.29 14 3.646E-07 3.209E-08 -17.149453 -6.442E-10 5.29 15 2.001E-07 2.070E-08 -17.149453 -3.855E-10 5.29 16 1.046E-06 1.290E-07 -17.149453 1.680E-09 5.30 17 1.362E-07 1.664E-08 -17.149453 -1.142E-09 5.29 18 3.827E-08 5.042E-09 -17.149453 -2.191E-10 5.29 19 3.145E-08 2.591E-09 -17.149453 -3.673E-10 5.30 20 2.305E-08 3.328E-09 -17.149453 1.566E-10 5.28 21 1.340E-08 2.799E-09 -17.149453 6.539E-11 5.38 22 1.540E-08 2.325E-09 -17.149453 -1.396E-10 5.37 23 1.103E-08 1.918E-09 -17.149453 -2.767E-10 5.37 24 9.816E-09 1.258E-09 -17.149453 1.410E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.8763 12.0480 12.5917 -5.226E-05 -2.156E-04 6.012E-05 2 H 14.1023 13.4224 12.4903 1.501E-04 1.537E-04 -2.853E-06 3 H 11.2436 12.8998 12.4910 -1.118E-04 6.583E-05 -1.532E-05 **************************************************************** *** TOTAL STEP NR. 2309 GEOMETRY STEP NR. 88 *** *** GNMAX= 2.156294E-04 [1.43E-02] ETOT= -17.149453 *** *** GNORM= 1.135638E-04 DETOT= -2.122E-07 *** *** CNSTR= 0.000000E+00 TCPU= 127.17 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149453 TO -17.149453 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1882193 PREDICTED STEP SIZE: 0.0347485 PERFORMED STEP SIZE: 0.0347485 1 2.835E-03 9.263E-04 -17.133635 1.582E-02 5.21 2 2.498E-03 2.714E-04 -17.147928 -1.429E-02 5.23 3 5.284E-04 1.544E-04 -17.149052 -1.124E-03 5.25 4 6.250E-04 6.026E-05 -17.149377 -3.242E-04 5.27 5 2.402E-04 2.087E-05 -17.149441 -6.430E-05 5.29 6 1.188E-04 7.381E-06 -17.149451 -1.009E-05 5.29 7 5.753E-05 3.666E-06 -17.149453 -1.725E-06 5.29 8 4.209E-05 2.237E-06 -17.149453 -4.122E-07 5.29 9 2.454E-05 1.190E-06 -17.149453 -1.171E-07 5.29 10 1.838E-05 6.638E-07 -17.149453 -4.132E-08 5.29 11 9.748E-06 3.580E-07 -17.149453 -1.287E-08 5.30 12 4.915E-06 2.163E-07 -17.149453 -4.015E-09 5.29 13 1.668E-06 1.309E-07 -17.149453 -2.232E-09 5.29 14 1.309E-06 7.589E-08 -17.149453 -1.606E-10 5.29 15 3.960E-07 4.418E-08 -17.149453 -2.095E-10 5.29 16 4.551E-07 2.371E-08 -17.149453 -2.427E-10 5.29 17 3.814E-07 1.357E-08 -17.149453 8.198E-11 5.30 18 1.511E-07 7.565E-09 -17.149453 -1.141E-10 5.30 19 3.827E-08 4.455E-09 -17.149453 3.934E-10 5.29 20 2.479E-08 3.159E-09 -17.149453 -2.020E-10 5.29 21 1.927E-08 3.006E-09 -17.149453 7.021E-11 5.37 22 1.610E-08 2.634E-09 -17.149453 1.625E-10 5.38 23 1.497E-08 2.029E-09 -17.149453 2.331E-10 5.37 24 1.388E-08 1.448E-09 -17.149453 -2.504E-10 5.38 25 1.380E-08 1.315E-09 -17.149453 -1.527E-10 5.37 26 1.067E-08 1.919E-09 -17.149453 -2.085E-10 5.37 27 1.052E-08 1.626E-09 -17.149453 -2.256E-11 5.38 28 9.883E-09 1.577E-09 -17.149453 -5.047E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.8965 12.0582 12.5933 -1.117E-04 -2.810E-04 8.590E-05 2 H 14.1154 13.4389 12.4889 2.332E-04 2.335E-04 -8.846E-06 3 H 11.2593 12.9011 12.4900 -1.382E-04 6.707E-05 -1.631E-05 **************************************************************** *** TOTAL STEP NR. 2337 GEOMETRY STEP NR. 89 *** *** GNMAX= 2.809911E-04 [2.02E-02] ETOT= -17.149453 *** *** GNORM= 1.604301E-04 DETOT= -2.137E-07 *** *** CNSTR= 0.000000E+00 TCPU= 148.66 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149453 TO -17.149453 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3764386 PREDICTED STEP SIZE: 0.0294943 PERFORMED STEP SIZE: 0.0294943 1 2.515E-03 7.971E-04 -17.137792 1.166E-02 5.21 2 2.096E-03 2.335E-04 -17.148334 -1.054E-02 5.24 3 4.353E-04 1.324E-04 -17.149159 -8.247E-04 5.25 4 5.020E-04 5.074E-05 -17.149399 -2.396E-04 5.27 5 2.096E-04 1.776E-05 -17.149445 -4.600E-05 5.29 6 1.080E-04 6.272E-06 -17.149452 -7.366E-06 5.29 7 5.249E-05 3.145E-06 -17.149453 -1.227E-06 5.29 8 3.910E-05 1.883E-06 -17.149453 -2.818E-07 5.29 9 2.157E-05 9.821E-07 -17.149453 -7.602E-08 5.29 10 1.536E-05 5.277E-07 -17.149454 -2.443E-08 5.30 11 7.107E-06 2.758E-07 -17.149454 -7.169E-09 5.29 12 2.712E-06 1.618E-07 -17.149454 -1.476E-09 5.29 13 1.401E-06 1.010E-07 -17.149454 -1.320E-09 5.29 14 9.407E-07 6.022E-08 -17.149454 -4.781E-10 5.30 15 6.120E-07 3.560E-08 -17.149454 -4.701E-10 5.29 16 6.442E-07 1.917E-08 -17.149454 3.447E-11 5.29 17 1.771E-07 1.025E-08 -17.149454 5.389E-10 5.29 18 4.268E-08 5.806E-09 -17.149454 -5.946E-10 5.30 19 6.318E-08 8.641E-09 -17.149454 -3.007E-11 5.29 20 1.105E-07 7.590E-09 -17.149454 -1.692E-10 5.29 21 6.193E-08 4.322E-09 -17.149454 4.918E-10 5.29 22 2.236E-08 2.597E-09 -17.149454 1.464E-10 5.29 23 2.101E-08 1.866E-09 -17.149454 -3.241E-10 5.37 24 1.834E-08 1.731E-09 -17.149454 4.526E-10 5.37 25 1.710E-08 1.505E-09 -17.149454 -2.279E-10 5.37 26 1.540E-08 1.527E-09 -17.149454 2.504E-11 5.38 27 1.612E-08 1.227E-09 -17.149454 -1.678E-11 5.37 28 1.536E-08 1.386E-09 -17.149454 6.424E-11 5.38 29 1.577E-08 1.359E-09 -17.149454 -2.743E-10 5.37 30 1.475E-08 1.453E-09 -17.149454 9.161E-11 5.37 31 1.418E-08 1.054E-09 -17.149454 3.581E-12 5.37 32 1.394E-08 9.013E-10 -17.149454 9.656E-12 5.38 33 1.403E-08 8.131E-10 -17.149454 -2.746E-11 5.37 34 1.346E-08 9.027E-10 -17.149454 -1.209E-10 5.37 35 1.058E-08 1.052E-09 -17.149454 -3.684E-11 5.37 36 8.479E-09 1.221E-09 -17.149454 -1.015E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9151 12.0641 12.5950 -1.928E-04 -3.249E-04 1.118E-04 2 H 14.1260 13.4519 12.4880 2.804E-04 3.005E-04 -1.449E-05 3 H 11.2731 12.8972 12.4894 -9.866E-05 5.396E-05 -1.481E-05 **************************************************************** *** TOTAL STEP NR. 2373 GEOMETRY STEP NR. 90 *** *** GNMAX= 3.248948E-04 [1.86E-02] ETOT= -17.149454 *** *** GNORM= 1.935725E-04 DETOT= -1.350E-07 *** *** CNSTR= 0.000000E+00 TCPU= 191.46 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149453 TO -17.149454 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0080834 PERFORMED STEP SIZE: 0.0080834 1 5.564E-04 1.860E-04 -17.148814 6.397E-04 5.22 2 5.038E-04 5.448E-05 -17.149393 -5.787E-04 5.24 3 9.445E-05 3.098E-05 -17.149438 -4.526E-05 5.25 4 1.264E-04 1.148E-05 -17.149451 -1.317E-05 5.27 5 5.594E-05 4.022E-06 -17.149453 -2.377E-06 5.29 6 3.155E-05 1.332E-06 -17.149454 -3.707E-07 5.30 7 1.618E-05 6.275E-07 -17.149454 -4.918E-08 5.29 8 1.020E-05 3.674E-07 -17.149454 -1.004E-08 5.29 9 4.810E-06 1.865E-07 -17.149454 -2.440E-09 5.29 10 2.902E-06 9.187E-08 -17.149454 -1.270E-09 5.30 11 8.542E-07 4.249E-08 -17.149454 5.490E-10 5.29 12 2.210E-07 1.987E-08 -17.149454 -3.147E-10 5.29 13 1.405E-07 1.141E-08 -17.149454 1.585E-10 5.30 14 1.052E-07 7.410E-09 -17.149454 -4.605E-10 5.29 15 1.146E-07 8.776E-09 -17.149454 -2.402E-11 5.29 16 1.595E-07 1.713E-08 -17.149454 3.155E-10 5.29 17 2.279E-07 2.239E-08 -17.149454 6.331E-11 5.30 18 2.672E-07 2.530E-08 -17.149454 -3.200E-10 5.28 19 1.150E-07 8.776E-09 -17.149454 -4.185E-11 5.30 20 1.009E-07 1.120E-08 -17.149454 2.450E-10 5.29 21 2.451E-08 2.312E-09 -17.149454 2.992E-10 5.29 22 2.158E-08 2.146E-09 -17.149454 -4.703E-10 5.38 23 2.011E-08 1.661E-09 -17.149454 9.333E-11 5.37 24 1.866E-08 1.355E-09 -17.149454 6.383E-11 5.37 25 1.793E-08 1.192E-09 -17.149454 7.124E-11 5.37 26 1.859E-08 1.351E-09 -17.149454 -3.247E-10 5.38 27 1.711E-08 1.262E-09 -17.149454 1.870E-10 5.37 28 1.722E-08 1.033E-09 -17.149454 1.202E-11 5.38 29 1.702E-08 9.561E-10 -17.149454 9.166E-12 5.36 30 1.630E-08 9.727E-10 -17.149454 -1.684E-11 5.37 31 1.591E-08 1.090E-09 -17.149454 -1.789E-10 5.37 32 1.332E-08 1.225E-09 -17.149454 -1.086E-10 5.37 33 1.172E-08 1.266E-09 -17.149454 2.011E-10 5.37 34 1.184E-08 1.250E-09 -17.149454 -1.855E-11 5.38 35 1.177E-08 1.231E-09 -17.149454 4.209E-11 5.37 36 1.200E-08 1.008E-09 -17.149454 1.691E-12 5.37 37 1.203E-08 8.275E-10 -17.149454 3.837E-13 5.37 38 1.189E-08 7.596E-10 -17.149454 -2.221E-11 5.37 39 1.151E-08 9.325E-10 -17.149454 -7.566E-11 5.38 40 9.414E-09 1.013E-09 -17.149454 1.037E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9188 12.0616 12.5950 -2.347E-04 -2.048E-04 1.005E-04 2 H 14.1264 13.4520 12.4884 2.216E-04 2.306E-04 -9.164E-06 3 H 11.2751 12.8908 12.4899 3.777E-06 -2.589E-07 -8.064E-06 **************************************************************** *** TOTAL STEP NR. 2413 GEOMETRY STEP NR. 91 *** *** GNMAX= 2.346883E-04 [6.40E-03] ETOT= -17.149454 *** *** GNORM= 1.525936E-04 DETOT= -2.672E-07 *** *** CNSTR= 0.000000E+00 TCPU= 213.04 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149454 TO -17.149454 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0471219 PERFORMED STEP SIZE: 0.0471219 1 3.268E-03 1.097E-03 -17.127148 2.231E-02 5.21 2 3.096E-03 3.243E-04 -17.147201 -2.005E-02 5.23 3 5.395E-04 1.888E-04 -17.148850 -1.649E-03 5.25 4 6.811E-04 7.338E-05 -17.149341 -4.908E-04 5.27 5 3.257E-04 2.526E-05 -17.149437 -9.601E-05 5.29 6 2.011E-04 8.236E-06 -17.149452 -1.483E-05 5.29 7 9.884E-05 4.154E-06 -17.149454 -1.949E-06 5.30 8 5.840E-05 2.531E-06 -17.149454 -4.244E-07 5.28 9 3.013E-05 1.286E-06 -17.149454 -1.196E-07 5.29 10 1.984E-05 6.794E-07 -17.149454 -4.497E-08 5.30 11 7.083E-06 3.271E-07 -17.149454 -1.274E-08 5.29 12 2.787E-06 1.893E-07 -17.149454 -2.860E-09 5.29 13 3.037E-06 1.248E-07 -17.149454 -1.749E-09 5.29 14 2.324E-06 7.983E-08 -17.149454 -9.421E-10 5.29 15 1.064E-06 4.891E-08 -17.149454 9.339E-11 5.29 16 4.432E-07 2.631E-08 -17.149454 -3.277E-10 5.29 17 1.776E-07 1.398E-08 -17.149454 3.531E-10 5.30 18 1.284E-07 7.148E-09 -17.149454 -5.475E-10 5.29 19 5.124E-07 5.849E-08 -17.149454 7.153E-10 5.29 20 9.367E-08 6.557E-09 -17.149454 -6.153E-10 5.29 21 2.299E-08 3.399E-09 -17.149454 1.486E-10 5.30 22 3.045E-08 2.557E-09 -17.149454 -1.543E-10 5.37 23 2.605E-08 2.088E-09 -17.149454 1.609E-10 5.37 24 8.402E-08 4.968E-09 -17.149454 -1.086E-10 5.37 25 1.728E-08 2.041E-09 -17.149454 2.745E-10 5.38 26 1.500E-08 1.588E-09 -17.149454 -2.175E-10 5.37 27 1.423E-08 1.398E-09 -17.149454 -1.175E-10 5.38 28 1.463E-08 1.381E-09 -17.149454 -1.025E-10 5.37 29 1.185E-08 1.882E-09 -17.149454 7.384E-11 5.37 30 1.217E-08 1.286E-09 -17.149454 1.979E-10 5.37 31 1.141E-08 1.281E-09 -17.149454 -3.637E-10 5.38 32 1.082E-08 1.297E-09 -17.149454 1.368E-10 5.37 33 1.080E-08 1.128E-09 -17.149454 1.056E-10 5.38 34 1.097E-08 1.137E-09 -17.149454 2.577E-10 5.37 35 1.099E-08 9.665E-10 -17.149454 1.968E-11 5.37 36 1.022E-08 8.552E-10 -17.149454 1.000E-11 5.38 37 1.033E-08 7.566E-10 -17.149454 -7.513E-11 5.37 38 1.029E-08 7.976E-10 -17.149454 3.602E-11 5.37 39 1.043E-08 7.286E-10 -17.149454 2.366E-12 5.38 40 1.049E-08 7.169E-10 -17.149454 1.725E-11 5.37 41 1.042E-08 7.975E-10 -17.149454 3.758E-11 5.36 ODIIS| Insufficient progress; reset! 42 1.050E-08 7.264E-10 -17.149454 -4.192E-13 5.30 43 1.124E-08 1.825E-09 -17.149454 2.749E-11 5.31 44 6.479E-09 1.109E-09 -17.149454 6.897E-11 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9406 12.0469 12.5957 -9.562E-05 6.944E-05 8.799E-05 2 H 14.1296 13.4525 12.4904 7.592E-05 -9.013E-06 9.117E-06 3 H 11.2858 12.8535 12.4922 2.404E-05 -6.193E-05 -2.377E-06 **************************************************************** *** TOTAL STEP NR. 2457 GEOMETRY STEP NR. 92 *** *** GNMAX= 9.562276E-05 [3.73E-02] ETOT= -17.149454 *** *** GNORM= 5.967970E-05 DETOT= -7.079E-07 *** *** CNSTR= 0.000000E+00 TCPU= 234.33 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149454 TO -17.149454 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0128289 PERFORMED STEP SIZE: 0.0128289 1 9.523E-04 3.220E-04 -17.147544 1.910E-03 5.21 2 8.740E-04 9.453E-05 -17.149271 -1.727E-03 5.25 3 1.703E-04 5.396E-05 -17.149407 -1.351E-04 5.25 4 2.167E-04 1.985E-05 -17.149446 -3.985E-05 5.27 5 9.750E-05 6.935E-06 -17.149453 -7.060E-06 5.29 6 5.715E-05 2.273E-06 -17.149455 -1.099E-06 5.29 7 2.928E-05 1.083E-06 -17.149455 -1.459E-07 5.29 8 1.871E-05 6.429E-07 -17.149455 -2.960E-08 5.29 9 8.791E-06 3.233E-07 -17.149455 -6.910E-09 5.29 10 5.225E-06 1.613E-07 -17.149455 -2.471E-09 5.29 11 1.580E-06 7.365E-08 -17.149455 -5.599E-10 5.29 12 7.470E-07 3.657E-08 -17.149455 4.654E-11 5.30 13 3.025E-07 2.159E-08 -17.149455 -7.748E-10 5.29 14 2.089E-07 1.429E-08 -17.149455 4.990E-10 5.29 15 1.550E-07 9.691E-09 -17.149455 -1.286E-10 5.29 16 1.673E-07 1.074E-08 -17.149455 -5.122E-10 5.29 17 2.027E-07 1.513E-08 -17.149455 4.874E-10 5.30 18 2.462E-07 1.659E-08 -17.149455 -3.777E-10 5.29 19 1.452E-06 1.069E-07 -17.149455 1.233E-09 5.29 20 6.178E-08 4.896E-09 -17.149455 -7.962E-10 5.29 21 3.534E-08 2.859E-09 -17.149455 -7.971E-11 5.29 22 3.236E-08 2.165E-09 -17.149455 -1.632E-11 5.29 23 2.170E-08 3.423E-09 -17.149455 -1.686E-10 5.29 24 4.445E-08 6.109E-09 -17.149455 1.634E-10 5.38 25 4.447E-08 4.362E-09 -17.149455 -1.266E-10 5.37 26 2.145E-08 4.251E-09 -17.149455 1.403E-10 5.37 27 2.345E-08 1.828E-09 -17.149455 -7.060E-11 5.37 28 2.120E-08 1.665E-09 -17.149455 -5.701E-11 5.38 29 1.781E-08 1.525E-09 -17.149455 -1.227E-10 5.38 30 1.562E-08 1.340E-09 -17.149455 7.229E-11 5.36 31 1.613E-08 1.541E-09 -17.149455 6.322E-11 5.37 32 1.727E-08 1.613E-09 -17.149455 -7.011E-11 5.38 33 1.442E-08 1.390E-09 -17.149455 2.062E-11 5.37 34 1.331E-08 1.132E-09 -17.149455 1.394E-10 5.38 35 1.293E-08 1.037E-09 -17.149455 1.088E-10 5.37 36 1.211E-08 9.137E-10 -17.149455 1.632E-10 5.37 37 1.226E-08 7.880E-10 -17.149455 -3.921E-11 5.37 38 1.185E-08 8.014E-10 -17.149455 -1.613E-11 5.38 39 1.054E-08 1.036E-09 -17.149455 1.334E-10 5.37 40 1.028E-08 9.919E-10 -17.149455 -1.108E-12 5.37 41 9.928E-09 9.529E-10 -17.149455 -2.646E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9471 12.0430 12.5940 -3.001E-05 1.219E-04 6.392E-05 2 H 14.1304 13.4532 12.4909 -3.690E-05 -8.549E-05 1.314E-05 3 H 11.2895 12.8441 12.4932 7.523E-05 -4.465E-05 -3.191E-06 **************************************************************** *** TOTAL STEP NR. 2498 GEOMETRY STEP NR. 93 *** *** GNMAX= 1.219346E-04 [9.46E-03] ETOT= -17.149455 *** *** GNORM= 6.356174E-05 DETOT= -2.365E-07 *** *** CNSTR= 0.000000E+00 TCPU= 218.25 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149454 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0304073 PERFORMED STEP SIZE: 0.0304073 1 2.535E-03 8.022E-04 -17.137660 1.179E-02 5.21 2 2.121E-03 2.360E-04 -17.148303 -1.064E-02 5.23 3 4.045E-04 1.354E-04 -17.149147 -8.441E-04 5.25 4 4.905E-04 5.150E-05 -17.149399 -2.515E-04 5.27 5 2.108E-04 1.789E-05 -17.149446 -4.754E-05 5.29 6 1.346E-04 6.069E-06 -17.149454 -7.490E-06 5.29 7 6.601E-05 3.074E-06 -17.149455 -1.083E-06 5.30 8 4.447E-05 1.811E-06 -17.149455 -2.365E-07 5.29 9 2.286E-05 9.107E-07 -17.149455 -6.068E-08 5.29 10 1.493E-05 4.558E-07 -17.149455 -1.836E-08 5.30 11 5.284E-06 2.137E-07 -17.149455 -4.537E-09 5.29 12 1.727E-06 1.148E-07 -17.149455 -1.015E-09 5.29 13 1.664E-06 7.633E-08 -17.149455 -3.419E-10 5.29 14 1.388E-06 5.094E-08 -17.149455 -5.696E-10 5.30 15 9.046E-07 3.445E-08 -17.149455 1.192E-10 5.29 16 3.748E-07 2.056E-08 -17.149455 -4.975E-10 5.29 17 1.679E-07 1.182E-08 -17.149455 -1.624E-10 5.29 18 3.207E-07 1.796E-08 -17.149455 5.041E-10 5.29 19 4.891E-08 3.851E-09 -17.149455 -2.563E-10 5.29 20 3.057E-08 2.497E-09 -17.149455 -2.525E-11 5.30 21 2.166E-08 2.337E-09 -17.149455 2.149E-10 5.29 22 1.848E-08 1.983E-09 -17.149455 -3.180E-10 5.38 23 1.731E-08 1.817E-09 -17.149455 -3.659E-10 5.37 24 1.467E-08 1.659E-09 -17.149455 1.290E-10 5.37 25 1.336E-08 1.250E-09 -17.149455 2.730E-10 5.38 26 1.150E-08 1.274E-09 -17.149455 -3.223E-10 5.37 27 1.119E-08 1.273E-09 -17.149455 -6.000E-11 5.37 28 1.079E-08 1.344E-09 -17.149455 2.935E-11 5.38 29 1.107E-08 1.194E-09 -17.149455 1.954E-11 5.37 30 1.057E-08 1.004E-09 -17.149455 3.641E-11 5.36 31 9.787E-09 9.955E-10 -17.149455 2.101E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9659 12.0390 12.5906 4.498E-05 6.194E-06 3.447E-05 2 H 14.1366 13.4602 12.4916 -1.994E-05 -3.676E-05 7.718E-06 3 H 11.3012 12.8263 12.4947 -8.957E-06 1.778E-05 -1.027E-05 **************************************************************** *** TOTAL STEP NR. 2529 GEOMETRY STEP NR. 94 *** *** GNMAX= 4.497831E-05 [1.89E-02] ETOT= -17.149455 *** *** GNORM= 2.485492E-05 DETOT= -2.505E-07 *** *** CNSTR= 0.000000E+00 TCPU= 164.68 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0036177 PERFORMED STEP SIZE: 0.0036177 1 4.460E-04 1.334E-04 -17.149130 3.250E-04 5.21 2 3.988E-04 3.948E-05 -17.149425 -2.946E-04 5.24 3 7.773E-05 2.267E-05 -17.149447 -2.240E-05 5.25 4 9.264E-05 7.711E-06 -17.149454 -6.882E-06 5.27 5 3.326E-05 2.621E-06 -17.149455 -1.011E-06 5.29 6 1.589E-05 7.154E-07 -17.149455 -1.456E-07 5.30 7 9.690E-06 3.165E-07 -17.149455 -1.535E-08 5.29 8 4.940E-06 2.096E-07 -17.149455 -2.924E-09 5.30 9 3.532E-06 9.049E-08 -17.149455 -9.313E-10 5.29 10 2.148E-06 5.404E-08 -17.149455 1.589E-10 5.29 11 8.977E-07 2.238E-08 -17.149455 1.665E-10 5.30 12 7.273E-07 1.004E-08 -17.149455 -1.516E-10 5.29 13 1.580E-07 1.955E-08 -17.149455 -7.397E-11 5.29 14 2.963E-07 1.769E-08 -17.149455 6.324E-10 5.29 15 1.231E-07 1.722E-08 -17.149455 9.445E-11 5.30 16 2.637E-07 3.570E-09 -17.149455 -2.177E-10 5.29 17 2.052E-07 3.030E-09 -17.149455 -5.326E-12 5.30 18 1.958E-07 2.399E-09 -17.149455 -1.080E-10 5.29 19 1.268E-07 4.465E-09 -17.149455 -4.287E-10 5.29 20 3.127E-07 8.470E-09 -17.149455 -3.155E-10 5.29 21 6.727E-07 4.420E-08 -17.149455 6.056E-10 5.29 22 1.300E-07 1.857E-09 -17.149455 -3.913E-10 5.29 23 7.311E-08 2.300E-09 -17.149455 1.652E-10 5.29 24 6.222E-08 1.999E-09 -17.149455 4.839E-10 5.29 25 5.642E-08 1.300E-09 -17.149455 -1.126E-10 5.30 26 5.357E-08 1.282E-09 -17.149455 1.295E-10 5.29 27 4.832E-08 1.129E-09 -17.149455 -1.038E-10 5.30 28 4.622E-08 1.084E-09 -17.149455 -1.219E-10 5.29 29 3.941E-08 1.539E-09 -17.149455 -3.248E-10 5.29 30 3.607E-08 1.331E-09 -17.149455 5.954E-12 5.29 31 3.515E-08 1.131E-09 -17.149455 9.445E-11 5.30 32 3.596E-08 9.146E-10 -17.149455 -5.530E-11 5.29 33 3.481E-08 8.873E-10 -17.149455 1.216E-10 5.29 34 3.124E-08 1.087E-09 -17.149455 -1.166E-10 5.29 35 3.095E-08 1.107E-09 -17.149455 5.223E-10 5.29 36 2.931E-08 8.939E-10 -17.149455 3.042E-11 5.30 37 2.807E-08 8.480E-10 -17.149455 -1.437E-10 5.37 38 2.635E-08 9.354E-10 -17.149455 -1.301E-10 5.38 39 2.210E-08 1.157E-09 -17.149455 -1.803E-10 5.37 40 2.071E-08 1.081E-09 -17.149455 6.539E-11 5.36 41 1.973E-08 8.407E-10 -17.149455 -7.258E-12 5.38 42 1.792E-08 7.498E-10 -17.149455 3.809E-12 5.37 43 1.707E-08 7.129E-10 -17.149455 -2.029E-11 5.36 44 1.549E-08 6.914E-10 -17.149455 7.816E-11 5.37 45 1.508E-08 7.104E-10 -17.149455 -4.677E-11 5.38 46 1.505E-08 7.035E-10 -17.149455 -1.648E-10 5.37 47 1.193E-08 8.175E-10 -17.149455 -3.120E-11 5.38 48 1.001E-08 8.734E-10 -17.149455 1.904E-10 5.37 49 9.311E-09 6.606E-10 -17.149455 6.657E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9671 12.0383 12.5879 1.942E-05 4.622E-05 -4.122E-06 2 H 14.1367 13.4605 12.4918 -3.485E-05 -5.676E-05 8.559E-06 3 H 11.3019 12.8247 12.4953 3.169E-05 -2.462E-06 -7.824E-06 **************************************************************** *** TOTAL STEP NR. 2578 GEOMETRY STEP NR. 95 *** *** GNMAX= 5.676419E-05 [2.73E-03] ETOT= -17.149455 *** *** GNORM= 3.002200E-05 DETOT= -4.784E-08 *** *** CNSTR= 0.000000E+00 TCPU= 260.20 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0019775 PERFORMED STEP SIZE: 0.0019775 1 1.489E-04 5.148E-05 -17.149406 4.880E-05 5.21 2 1.329E-04 1.506E-05 -17.149450 -4.420E-05 5.24 3 2.823E-05 8.479E-06 -17.149454 -3.421E-06 5.25 4 3.657E-05 3.165E-06 -17.149455 -9.826E-07 5.27 5 1.321E-05 1.124E-06 -17.149455 -1.807E-07 5.29 6 6.252E-06 3.860E-07 -17.149455 -2.884E-08 5.29 7 2.772E-06 1.886E-07 -17.149455 -4.659E-09 5.30 8 2.114E-06 1.129E-07 -17.149455 -1.206E-09 5.29 9 1.159E-06 5.856E-08 -17.149455 -1.684E-10 5.29 10 8.536E-07 3.069E-08 -17.149455 -1.241E-10 5.29 11 4.120E-07 1.594E-08 -17.149455 -5.706E-11 5.30 12 1.534E-07 9.377E-09 -17.149455 -1.058E-10 5.29 13 8.464E-08 6.263E-09 -17.149455 2.204E-10 5.29 14 3.650E-08 4.185E-09 -17.149455 -1.581E-11 5.30 15 1.854E-08 3.054E-09 -17.149455 3.501E-11 5.28 16 1.362E-08 2.410E-09 -17.149455 -1.910E-10 5.38 17 1.124E-08 2.105E-09 -17.149455 1.225E-10 5.37 18 9.319E-09 1.785E-09 -17.149455 2.857E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9681 12.0390 12.5878 1.947E-06 2.180E-06 -2.298E-06 2 H 14.1375 13.4616 12.4917 1.624E-05 -1.367E-05 5.874E-06 3 H 11.3025 12.8248 12.4954 -1.635E-06 -4.420E-08 -8.571E-06 **************************************************************** *** TOTAL STEP NR. 2596 GEOMETRY STEP NR. 96 *** *** GNMAX= 1.623781E-05 [1.16E-03] ETOT= -17.149455 *** *** GNORM= 7.992581E-06 DETOT= -1.035E-08 *** *** CNSTR= 0.000000E+00 TCPU= 95.33 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0028026 PERFORMED STEP SIZE: 0.0028026 1 2.364E-04 7.352E-05 -17.149356 9.919E-05 5.21 2 1.923E-04 2.150E-05 -17.149446 -8.980E-05 5.23 3 4.011E-05 1.214E-05 -17.149453 -6.944E-06 5.25 4 4.990E-05 4.480E-06 -17.149455 -2.019E-06 5.27 5 1.924E-05 1.601E-06 -17.149455 -3.623E-07 5.29 6 1.213E-05 5.553E-07 -17.149455 -5.983E-08 5.29 7 6.172E-06 2.685E-07 -17.149455 -8.431E-09 5.30 8 4.321E-06 1.578E-07 -17.149455 -2.220E-09 5.29 9 2.128E-06 8.105E-08 -17.149455 -7.359E-10 5.29 10 1.340E-06 4.046E-08 -17.149455 6.950E-10 5.29 11 3.747E-07 1.858E-08 -17.149455 -9.271E-10 5.29 12 6.290E-08 9.296E-09 -17.149455 1.410E-10 5.30 13 4.847E-08 5.559E-09 -17.149455 2.697E-10 5.29 14 3.783E-08 4.089E-09 -17.149455 -7.056E-11 5.30 15 3.818E-08 4.386E-09 -17.149455 -2.536E-10 5.29 16 3.997E-08 5.589E-09 -17.149455 4.981E-12 5.29 17 4.042E-08 4.837E-09 -17.149455 1.550E-10 5.30 18 4.309E-08 4.896E-09 -17.149455 1.416E-10 5.29 19 3.815E-08 3.677E-09 -17.149455 2.129E-10 5.29 20 3.625E-08 3.384E-09 -17.149455 -1.030E-09 5.29 21 3.412E-08 3.013E-09 -17.149455 7.560E-10 5.30 22 3.196E-08 2.876E-09 -17.149455 -9.271E-11 5.29 23 2.991E-08 3.267E-09 -17.149455 -1.652E-10 5.29 24 2.800E-08 2.843E-09 -17.149455 5.837E-11 5.38 25 2.678E-08 2.633E-09 -17.149455 3.111E-10 5.37 26 2.479E-08 2.251E-09 -17.149455 3.663E-10 5.37 27 2.429E-08 2.048E-09 -17.149455 -1.871E-10 5.37 28 2.038E-08 2.899E-09 -17.149455 -9.465E-11 5.38 29 2.096E-08 2.029E-09 -17.149455 -4.912E-10 5.37 30 1.971E-08 1.983E-09 -17.149455 7.789E-10 5.37 31 1.922E-08 1.737E-09 -17.149455 -1.217E-10 5.37 32 1.860E-08 1.809E-09 -17.149455 5.537E-11 5.38 33 1.832E-08 1.794E-09 -17.149455 -2.000E-10 5.36 34 2.748E-08 3.327E-09 -17.149455 -1.190E-10 5.38 ODIIS| Insufficient progress; reset! 35 2.143E-08 2.801E-09 -17.149455 -1.196E-10 5.29 36 3.864E-08 2.145E-09 -17.149455 -5.888E-11 5.31 37 1.770E-08 1.529E-09 -17.149455 2.163E-10 5.34 38 6.904E-09 1.484E-09 -17.149455 -2.901E-11 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9663 12.0394 12.5878 -1.038E-05 -1.520E-05 -1.227E-06 2 H 14.1368 13.4612 12.4916 2.822E-05 2.801E-06 4.796E-06 3 H 11.3013 12.8264 12.4954 -1.622E-06 1.161E-06 -8.651E-06 **************************************************************** *** TOTAL STEP NR. 2634 GEOMETRY STEP NR. 97 *** *** GNMAX= 2.822274E-05 [1.76E-03] ETOT= -17.149455 *** *** GNORM= 1.176741E-05 DETOT= -5.690E-09 *** *** CNSTR= 0.000000E+00 TCPU= 201.94 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0158391 PERFORMED STEP SIZE: 0.0158391 1 1.336E-03 4.159E-04 -17.146283 3.172E-03 5.21 2 1.077E-03 1.216E-04 -17.149155 -2.871E-03 5.24 3 2.240E-04 6.870E-05 -17.149376 -2.219E-04 5.25 4 2.671E-04 2.559E-05 -17.149441 -6.455E-05 5.27 5 1.072E-04 9.043E-06 -17.149453 -1.177E-05 5.30 6 6.853E-05 3.172E-06 -17.149455 -1.887E-06 5.29 7 3.413E-05 1.537E-06 -17.149455 -3.012E-07 5.29 8 2.448E-05 8.999E-07 -17.149455 -6.457E-08 5.29 9 1.224E-05 4.678E-07 -17.149455 -1.728E-08 5.29 10 7.879E-06 2.400E-07 -17.149455 -4.368E-09 5.29 11 2.839E-06 1.199E-07 -17.149455 -1.899E-09 5.29 12 9.964E-07 6.526E-08 -17.149455 -4.791E-10 5.29 13 8.275E-07 4.228E-08 -17.149455 -1.500E-10 5.29 14 6.930E-07 2.654E-08 -17.149455 -3.676E-10 5.29 15 4.570E-07 1.652E-08 -17.149455 3.068E-10 5.30 16 1.971E-07 9.400E-09 -17.149455 8.646E-10 5.29 17 4.048E-08 5.728E-09 -17.149455 -1.022E-09 5.29 18 1.357E-07 3.562E-08 -17.149455 1.123E-10 5.30 19 1.416E-07 1.105E-08 -17.149455 1.569E-10 5.29 20 1.948E-07 7.756E-09 -17.149455 3.946E-10 5.29 21 6.816E-07 1.724E-08 -17.149455 -1.857E-10 5.30 22 9.371E-08 4.806E-09 -17.149455 2.377E-10 5.29 23 1.955E-08 2.950E-09 -17.149455 -2.595E-10 5.29 24 1.892E-08 1.900E-09 -17.149455 1.134E-10 5.37 25 1.801E-08 1.817E-09 -17.149455 2.549E-10 5.38 26 1.732E-08 1.500E-09 -17.149455 -4.066E-10 5.37 27 1.635E-08 1.392E-09 -17.149455 -1.739E-10 5.38 28 1.307E-08 1.762E-09 -17.149455 -9.128E-11 5.37 29 1.235E-08 1.749E-09 -17.149455 -2.312E-11 5.37 30 1.227E-08 1.723E-09 -17.149455 1.249E-10 5.37 31 1.234E-08 1.600E-09 -17.149455 8.087E-11 5.38 32 1.269E-08 1.538E-09 -17.149455 7.001E-11 5.37 33 1.197E-08 1.291E-09 -17.149455 1.654E-10 5.37 34 1.134E-08 1.130E-09 -17.149455 -1.798E-10 5.37 35 1.105E-08 1.061E-09 -17.149455 2.709E-11 5.37 36 1.072E-08 9.763E-10 -17.149455 -1.778E-10 5.37 37 1.037E-08 9.486E-10 -17.149455 1.091E-10 5.37 38 1.063E-08 1.218E-09 -17.149455 -2.268E-10 5.38 39 9.676E-09 1.229E-09 -17.149455 3.258E-12 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9563 12.0411 12.5878 -2.893E-05 -7.007E-05 1.721E-06 2 H 14.1326 13.4582 12.4911 5.684E-05 4.688E-05 2.031E-06 3 H 11.2946 12.8351 12.4956 -1.475E-05 1.396E-05 -9.848E-06 **************************************************************** *** TOTAL STEP NR. 2673 GEOMETRY STEP NR. 98 *** *** GNMAX= 7.006736E-05 [1.00E-02] ETOT= -17.149455 *** *** GNORM= 3.604169E-05 DETOT= -1.279E-08 *** *** CNSTR= 0.000000E+00 TCPU= 207.51 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0051065 PERFORMED STEP SIZE: 0.0051065 1 3.999E-04 1.270E-04 -17.149159 2.961E-04 5.21 2 3.461E-04 3.718E-05 -17.149427 -2.679E-04 5.23 3 6.396E-05 2.109E-05 -17.149448 -2.080E-05 5.26 4 8.507E-05 7.740E-06 -17.149454 -6.112E-06 5.26 5 3.369E-05 2.742E-06 -17.149455 -1.084E-06 5.29 6 1.980E-05 9.380E-07 -17.149455 -1.740E-07 5.29 7 9.839E-06 4.515E-07 -17.149455 -2.554E-08 5.29 8 6.743E-06 2.620E-07 -17.149455 -4.955E-09 5.29 9 3.226E-06 1.327E-07 -17.149455 -9.061E-10 5.29 10 1.937E-06 6.403E-08 -17.149455 -4.479E-10 5.29 11 5.758E-07 2.851E-08 -17.149455 -1.077E-10 5.29 12 2.664E-07 1.270E-08 -17.149455 -5.782E-10 5.28 13 2.481E-07 7.427E-09 -17.149455 5.435E-10 5.30 14 7.026E-08 4.142E-09 -17.149455 3.378E-10 5.28 15 4.991E-08 2.913E-09 -17.149455 -7.914E-11 5.29 16 3.147E-08 3.907E-09 -17.149455 -5.137E-10 5.29 17 4.663E-08 5.303E-09 -17.149455 -9.156E-11 5.29 18 7.091E-08 8.012E-09 -17.149455 7.238E-11 5.29 19 5.246E-08 9.878E-09 -17.149455 -9.141E-12 5.29 20 2.657E-08 4.591E-09 -17.149455 1.989E-10 5.29 21 2.732E-08 4.312E-09 -17.149455 4.979E-11 5.37 22 1.439E-08 1.276E-09 -17.149455 1.705E-10 5.37 23 1.773E-08 1.750E-09 -17.149455 2.996E-10 5.37 24 1.163E-08 1.165E-09 -17.149455 -1.369E-10 5.37 25 1.180E-08 1.096E-09 -17.149455 -8.297E-11 5.37 26 1.111E-08 1.224E-09 -17.149455 2.530E-10 5.36 27 1.112E-08 1.027E-09 -17.149455 4.939E-11 5.37 28 1.046E-08 8.906E-10 -17.149455 -1.643E-10 5.37 29 9.996E-09 7.861E-10 -17.149455 1.134E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9592 12.0401 12.5876 7.116E-06 -7.020E-05 4.282E-07 2 H 14.1332 13.4590 12.4911 3.984E-05 3.252E-05 2.803E-06 3 H 11.2962 12.8315 12.4959 -3.272E-05 2.688E-05 -1.122E-05 **************************************************************** *** TOTAL STEP NR. 2702 GEOMETRY STEP NR. 99 *** *** GNMAX= 7.020203E-05 [3.60E-03] ETOT= -17.149455 *** *** GNORM= 3.257549E-05 DETOT= -1.088E-08 *** *** CNSTR= 0.000000E+00 TCPU= 153.93 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0051177 PERFORMED STEP SIZE: 0.0051177 1 3.465E-04 1.116E-04 -17.149227 2.283E-04 5.21 2 2.984E-04 3.263E-05 -17.149433 -2.067E-04 5.23 3 5.758E-05 1.846E-05 -17.149449 -1.593E-05 5.25 4 7.485E-05 6.672E-06 -17.149454 -4.734E-06 5.27 5 3.011E-05 2.366E-06 -17.149455 -8.166E-07 5.29 6 1.853E-05 8.287E-07 -17.149455 -1.305E-07 5.29 7 9.140E-06 4.072E-07 -17.149455 -2.053E-08 5.29 8 6.517E-06 2.343E-07 -17.149455 -3.716E-09 5.29 9 3.142E-06 1.240E-07 -17.149455 -1.349E-09 5.29 10 2.088E-06 6.217E-08 -17.149455 -3.653E-10 5.28 11 7.715E-07 3.125E-08 -17.149455 2.411E-10 5.29 12 2.185E-07 1.700E-08 -17.149455 -1.663E-10 5.29 13 1.007E-07 1.096E-08 -17.149455 1.664E-11 5.29 14 7.275E-08 7.277E-09 -17.149455 1.008E-10 5.29 15 5.960E-08 5.199E-09 -17.149455 -1.947E-10 5.28 16 6.022E-08 5.441E-09 -17.149455 4.158E-11 5.30 17 6.013E-08 5.265E-09 -17.149455 -2.839E-10 5.28 18 6.066E-08 5.844E-09 -17.149455 3.541E-11 5.30 19 6.491E-08 6.050E-09 -17.149455 1.425E-10 5.29 20 5.922E-08 4.674E-09 -17.149455 -1.387E-11 5.29 21 5.725E-08 4.278E-09 -17.149455 3.122E-10 5.29 22 5.313E-08 4.011E-09 -17.149455 -3.258E-10 5.29 23 5.076E-08 3.968E-09 -17.149455 -3.015E-10 5.29 24 4.761E-08 3.825E-09 -17.149455 1.175E-10 5.28 25 4.405E-08 3.348E-09 -17.149455 4.164E-10 5.29 26 4.205E-08 3.215E-09 -17.149455 6.025E-11 5.29 27 3.996E-08 2.933E-09 -17.149455 -4.195E-10 5.29 28 3.563E-08 2.828E-09 -17.149455 2.626E-10 5.29 29 3.536E-08 2.279E-09 -17.149455 -3.638E-10 5.29 30 3.246E-08 2.697E-09 -17.149455 4.161E-10 5.30 31 3.094E-08 2.314E-09 -17.149455 -3.012E-10 5.29 32 2.697E-08 2.680E-09 -17.149455 -5.427E-11 5.29 33 2.547E-08 2.310E-09 -17.149455 -2.299E-11 5.37 34 2.291E-08 2.040E-09 -17.149455 -6.861E-11 5.37 35 2.151E-08 1.854E-09 -17.149455 -7.165E-11 5.38 36 1.992E-08 2.121E-09 -17.149455 2.864E-10 5.37 37 1.729E-08 1.876E-09 -17.149455 5.847E-11 5.37 38 1.798E-08 1.371E-09 -17.149455 -6.830E-11 5.37 39 1.577E-08 1.711E-09 -17.149455 2.014E-11 5.37 40 1.525E-08 1.213E-09 -17.149455 -1.894E-11 5.37 41 1.454E-08 1.215E-09 -17.149455 4.132E-11 5.37 42 1.305E-08 1.310E-09 -17.149455 6.318E-11 5.38 43 1.226E-08 1.261E-09 -17.149455 5.431E-11 5.37 44 1.180E-08 1.011E-09 -17.149455 1.061E-11 5.37 45 1.147E-08 8.837E-10 -17.149455 6.975E-11 5.38 46 1.140E-08 8.166E-10 -17.149455 -5.455E-11 5.37 47 1.126E-08 9.378E-10 -17.149455 2.686E-12 5.38 48 1.102E-08 1.010E-09 -17.149455 -2.277E-10 5.37 ODIIS| Insufficient progress; reset! 49 1.088E-08 1.002E-09 -17.149455 -1.653E-11 5.29 50 9.469E-09 1.817E-09 -17.149455 -2.158E-10 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9617 12.0391 12.5874 5.862E-05 -6.130E-05 -1.745E-06 2 H 14.1329 13.4601 12.4908 1.246E-05 6.255E-06 4.323E-06 3 H 11.2971 12.8276 12.4968 -5.610E-05 4.283E-05 -1.281E-05 **************************************************************** *** TOTAL STEP NR. 2752 GEOMETRY STEP NR. 100 *** *** GNMAX= 6.129993E-05 [3.97E-03] ETOT= -17.149455 *** *** GNORM= 3.734975E-05 DETOT= -2.942E-08 *** *** CNSTR= 0.000000E+00 TCPU= 265.65 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0166479 PERFORMED STEP SIZE: 0.0166479 1 9.776E-04 3.114E-04 -17.147681 1.774E-03 5.22 2 8.249E-04 9.081E-05 -17.149288 -1.607E-03 5.22 3 1.577E-04 5.114E-05 -17.149411 -1.230E-04 5.26 4 2.135E-04 1.819E-05 -17.149448 -3.698E-05 5.27 5 8.231E-05 6.527E-06 -17.149454 -6.203E-06 5.29 6 4.877E-05 2.390E-06 -17.149455 -1.028E-06 5.30 7 2.357E-05 1.236E-06 -17.149455 -1.673E-07 5.29 8 1.807E-05 7.184E-07 -17.149455 -4.233E-08 5.29 9 9.568E-06 4.024E-07 -17.149455 -1.180E-08 5.30 10 7.276E-06 2.152E-07 -17.149455 -5.500E-09 5.29 11 3.547E-06 1.204E-07 -17.149455 -1.750E-09 5.29 12 1.672E-06 7.642E-08 -17.149455 -5.439E-10 5.29 13 6.048E-07 4.890E-08 -17.149455 -7.511E-10 5.29 14 5.125E-07 2.937E-08 -17.149455 4.089E-10 5.30 15 1.122E-07 1.712E-08 -17.149455 5.354E-11 5.29 16 9.489E-08 1.017E-08 -17.149455 -2.293E-11 5.29 17 1.465E-07 2.470E-08 -17.149455 3.514E-10 5.29 18 1.087E-07 1.554E-08 -17.149455 -4.194E-10 5.29 19 1.183E-07 1.763E-08 -17.149455 -2.504E-10 5.30 20 1.369E-07 2.314E-08 -17.149455 -2.078E-10 5.29 21 7.176E-07 5.796E-08 -17.149455 5.211E-10 5.29 22 4.140E-08 6.770E-09 -17.149455 -2.959E-10 5.30 23 2.506E-08 2.513E-09 -17.149455 2.579E-10 5.29 24 2.108E-08 2.106E-09 -17.149455 7.569E-11 5.37 25 1.929E-08 1.973E-09 -17.149455 -2.894E-10 5.37 26 1.807E-08 1.764E-09 -17.149455 -2.114E-10 5.37 27 1.573E-08 1.938E-09 -17.149455 3.239E-10 5.37 28 1.574E-08 1.399E-09 -17.149455 4.646E-11 5.38 29 1.570E-08 1.345E-09 -17.149455 7.645E-11 5.37 30 1.473E-08 1.255E-09 -17.149455 8.648E-11 5.37 31 1.337E-08 1.175E-09 -17.149455 -2.289E-10 5.38 32 1.365E-08 1.145E-09 -17.149455 3.107E-11 5.38 33 1.336E-08 1.064E-09 -17.149455 -1.042E-10 5.37 34 1.276E-08 1.394E-09 -17.149455 -6.062E-11 5.38 35 1.180E-08 1.437E-09 -17.149455 -7.295E-11 5.37 36 1.040E-08 1.763E-09 -17.149455 2.203E-13 5.37 37 8.967E-09 1.138E-09 -17.149455 3.159E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9688 12.0366 12.5869 1.962E-04 -4.182E-05 -7.014E-06 2 H 14.1304 13.4651 12.4889 -5.221E-05 -5.937E-05 8.214E-06 3 H 11.2988 12.8146 12.5008 -1.276E-04 8.584E-05 -1.693E-05 **************************************************************** *** TOTAL STEP NR. 2789 GEOMETRY STEP NR. 101 *** *** GNMAX= 1.961599E-04 [1.29E-02] ETOT= -17.149455 *** *** GNORM= 8.851940E-05 DETOT= -1.132E-07 *** *** CNSTR= 0.000000E+00 TCPU= 196.77 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0372565 PERFORMED STEP SIZE: 0.0372565 1 2.055E-03 6.429E-04 -17.141901 7.554E-03 5.22 2 1.664E-03 1.875E-04 -17.148736 -6.835E-03 5.23 3 3.277E-04 1.058E-04 -17.149262 -5.257E-04 5.25 4 4.352E-04 3.801E-05 -17.149422 -1.603E-04 5.27 5 1.704E-04 1.362E-05 -17.149450 -2.734E-05 5.29 6 1.066E-04 5.142E-06 -17.149454 -4.574E-06 5.30 7 5.111E-05 2.779E-06 -17.149455 -7.952E-07 5.31 8 3.919E-05 1.632E-06 -17.149455 -2.195E-07 5.29 9 2.193E-05 9.321E-07 -17.149455 -6.888E-08 5.29 10 1.710E-05 5.129E-07 -17.149455 -3.107E-08 5.30 11 8.763E-06 2.956E-07 -17.149455 -1.053E-08 5.28 12 4.596E-06 1.911E-07 -17.149455 -4.496E-09 5.30 13 1.717E-06 1.179E-07 -17.149455 -1.036E-09 5.29 14 1.097E-06 6.700E-08 -17.149455 -7.358E-10 5.29 15 3.547E-07 4.117E-08 -17.149455 6.442E-11 5.30 16 1.706E-07 2.299E-08 -17.149455 -8.641E-11 5.28 17 9.917E-08 1.345E-08 -17.149455 -1.973E-10 5.30 18 1.814E-07 2.156E-08 -17.149455 -1.751E-10 5.29 19 6.119E-08 4.168E-09 -17.149455 2.822E-10 5.29 20 3.416E-08 3.859E-09 -17.149455 6.224E-12 5.29 21 2.811E-08 3.062E-09 -17.149455 1.617E-10 5.29 22 2.416E-08 2.583E-09 -17.149455 -1.259E-10 5.37 23 1.876E-08 2.285E-09 -17.149455 1.866E-10 5.38 24 1.298E-08 2.395E-09 -17.149455 -2.147E-10 5.37 25 1.734E-08 2.328E-09 -17.149455 -2.705E-11 5.37 26 1.177E-08 1.872E-09 -17.149455 7.237E-11 5.38 27 1.073E-08 1.482E-09 -17.149455 1.185E-10 5.38 28 1.222E-08 1.909E-09 -17.149455 2.404E-10 5.37 29 8.125E-09 1.385E-09 -17.149455 5.960E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9837 12.0327 12.5864 4.107E-04 -1.213E-04 -5.564E-06 2 H 14.1235 13.4784 12.4835 -6.838E-05 -7.551E-05 8.526E-06 3 H 11.3017 12.7866 12.5109 -3.267E-04 1.780E-04 -2.471E-05 **************************************************************** *** TOTAL STEP NR. 2818 GEOMETRY STEP NR. 102 *** *** GNMAX= 4.106575E-04 [2.80E-02] ETOT= -17.149455 *** *** GNORM= 1.923168E-04 DETOT= -2.439E-07 *** *** CNSTR= 0.000000E+00 TCPU= 153.96 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149455 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0657572 PERFORMED STEP SIZE: 0.0657572 1 3.590E-03 1.105E-03 -17.127196 2.226E-02 5.21 2 2.762E-03 3.235E-04 -17.147276 -2.008E-02 5.23 3 5.159E-04 1.850E-04 -17.148856 -1.579E-03 5.25 4 6.394E-04 6.886E-05 -17.149348 -4.923E-04 5.27 5 2.948E-04 2.401E-05 -17.149437 -8.941E-05 5.29 6 1.906E-04 9.227E-06 -17.149452 -1.446E-05 5.29 7 8.769E-05 5.164E-06 -17.149454 -2.621E-06 5.29 8 6.717E-05 3.048E-06 -17.149455 -7.779E-07 5.30 9 4.043E-05 1.740E-06 -17.149455 -2.485E-07 5.29 10 3.261E-05 9.678E-07 -17.149455 -1.144E-07 5.29 11 1.717E-05 5.691E-07 -17.149455 -3.951E-08 5.29 12 1.013E-05 3.710E-07 -17.149456 -1.381E-08 5.29 13 4.828E-06 2.250E-07 -17.149456 -6.508E-09 5.29 14 2.616E-06 1.274E-07 -17.149456 -2.238E-09 5.29 15 1.303E-06 7.781E-08 -17.149456 -5.429E-10 5.30 16 6.064E-07 4.552E-08 -17.149456 -4.017E-10 5.29 17 7.182E-07 2.802E-08 -17.149456 4.379E-10 5.29 18 2.174E-07 1.795E-08 -17.149456 -2.475E-10 5.30 19 1.642E-07 1.139E-08 -17.149456 2.651E-11 5.29 20 8.172E-08 7.069E-09 -17.149456 -1.682E-10 5.30 21 9.766E-08 1.034E-08 -17.149456 9.685E-11 5.29 22 1.120E-07 1.192E-08 -17.149456 -7.026E-11 5.29 23 1.475E-07 3.471E-08 -17.149456 3.697E-10 5.29 24 5.020E-08 3.523E-09 -17.149456 -2.403E-11 5.29 25 1.782E-08 2.518E-09 -17.149456 -4.138E-10 5.30 26 1.429E-08 2.175E-09 -17.149456 1.172E-10 5.36 27 1.249E-08 2.215E-09 -17.149456 3.067E-10 5.37 28 1.229E-08 1.716E-09 -17.149456 -1.334E-10 5.37 29 1.121E-08 1.616E-09 -17.149456 -1.274E-10 5.37 30 1.121E-08 1.476E-09 -17.149456 -2.380E-13 5.37 31 1.094E-08 1.569E-09 -17.149456 1.916E-10 5.37 32 1.141E-08 1.467E-09 -17.149456 -2.511E-10 5.37 33 8.941E-09 1.454E-09 -17.149456 7.875E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 13.0102 12.0298 12.5864 7.268E-04 -5.653E-04 2.703E-05 2 H 14.1108 13.5057 12.4725 1.386E-04 1.714E-04 -1.186E-05 3 H 11.3072 12.7399 12.5301 -8.601E-04 3.741E-04 -3.567E-05 **************************************************************** *** TOTAL STEP NR. 2851 GEOMETRY STEP NR. 103 *** *** GNMAX= 8.601125E-04 [4.67E-02] ETOT= -17.149456 *** *** GNORM= 4.445077E-04 DETOT= -6.894E-08 *** *** CNSTR= 0.000000E+00 TCPU= 175.10 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149455 TO -17.149456 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0821965 PREDICTED STEP SIZE: 0.0294489 PERFORMED STEP SIZE: 0.0294489 1 2.395E-03 7.559E-04 -17.138927 1.053E-02 5.22 2 2.055E-03 2.212E-04 -17.148449 -9.522E-03 5.23 3 4.144E-04 1.259E-04 -17.149192 -7.434E-04 5.25 4 4.982E-04 4.793E-05 -17.149408 -2.157E-04 5.27 5 2.157E-04 1.653E-05 -17.149449 -4.087E-05 5.30 6 1.355E-04 5.708E-06 -17.149455 -6.208E-06 5.29 7 6.789E-05 2.685E-06 -17.149456 -9.593E-07 5.29 8 4.506E-05 1.573E-06 -17.149456 -2.138E-07 5.29 9 2.215E-05 8.261E-07 -17.149456 -5.375E-08 5.29 10 1.406E-05 4.290E-07 -17.149456 -1.830E-08 5.30 11 4.968E-06 2.142E-07 -17.149456 -4.982E-09 5.29 12 1.771E-06 1.158E-07 -17.149456 -1.242E-09 5.29 13 1.826E-06 7.313E-08 -17.149456 -8.228E-10 5.30 14 1.401E-06 4.659E-08 -17.149456 4.293E-10 5.29 15 3.508E-07 2.831E-08 -17.149456 -1.703E-10 5.29 16 1.821E-07 1.615E-08 -17.149456 -7.461E-11 5.29 17 3.428E-07 2.699E-08 -17.149456 -2.954E-10 5.30 18 2.089E-07 3.806E-09 -17.149456 8.147E-10 5.30 19 3.498E-08 2.942E-09 -17.149456 -2.095E-10 5.29 20 2.088E-08 2.682E-09 -17.149456 -3.610E-10 5.29 21 1.589E-08 2.455E-09 -17.149456 -3.250E-11 5.37 22 1.169E-08 2.084E-09 -17.149456 -6.074E-11 5.37 23 1.024E-08 2.052E-09 -17.149456 -2.783E-11 5.37 24 1.296E-08 1.369E-09 -17.149456 -3.000E-11 5.37 25 8.196E-09 1.307E-09 -17.149456 4.273E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9932 12.0363 12.5872 4.681E-04 7.055E-06 -9.460E-06 2 H 14.1050 13.5022 12.4711 -1.853E-04 -1.926E-04 1.750E-05 3 H 11.2972 12.7595 12.5298 -2.693E-04 1.732E-04 -1.983E-05 **************************************************************** *** TOTAL STEP NR. 2876 GEOMETRY STEP NR. 104 *** *** GNMAX= 4.681442E-04 [1.96E-02] ETOT= -17.149456 *** *** GNORM= 2.092226E-04 DETOT= -7.692E-07 *** *** CNSTR= 0.000000E+00 TCPU= 132.54 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149456 TO -17.149456 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1643929 PREDICTED STEP SIZE: 0.0372589 PERFORMED STEP SIZE: 0.0372589 1 8.565E-04 2.752E-04 -17.147956 1.500E-03 5.22 2 5.015E-04 7.436E-05 -17.149337 -1.381E-03 5.23 3 2.525E-04 3.448E-05 -17.149429 -9.162E-05 5.26 4 1.771E-04 1.177E-05 -17.149452 -2.305E-05 5.27 5 6.828E-05 5.608E-06 -17.149455 -3.620E-06 5.29 6 4.282E-05 3.093E-06 -17.149456 -1.100E-06 5.30 7 3.031E-05 2.033E-06 -17.149457 -4.158E-07 5.29 8 2.603E-05 1.270E-06 -17.149457 -2.198E-07 5.29 9 2.495E-05 7.247E-07 -17.149457 -8.390E-08 5.30 10 1.614E-05 4.331E-07 -17.149457 -2.483E-08 5.29 11 8.090E-06 2.712E-07 -17.149457 -6.244E-09 5.29 12 3.877E-06 1.678E-07 -17.149457 -2.339E-09 5.29 13 2.004E-06 9.605E-08 -17.149457 -9.122E-10 5.29 14 1.308E-06 5.722E-08 -17.149457 -3.226E-10 5.30 15 8.486E-07 3.752E-08 -17.149457 -7.162E-11 5.29 16 7.726E-07 2.529E-08 -17.149457 -3.025E-10 5.29 17 7.213E-07 1.691E-08 -17.149457 -2.597E-10 5.29 18 3.912E-07 1.155E-08 -17.149457 -1.627E-10 5.29 19 1.696E-07 8.119E-09 -17.149457 3.651E-10 5.30 20 6.277E-08 5.582E-09 -17.149457 -4.146E-10 5.29 21 3.882E-08 4.047E-09 -17.149457 7.760E-10 5.30 22 3.240E-08 3.105E-09 -17.149457 -3.199E-10 5.29 23 2.190E-08 4.114E-09 -17.149457 4.210E-10 5.30 24 2.259E-08 4.563E-09 -17.149457 -7.213E-10 5.37 25 4.303E-08 8.278E-09 -17.149457 6.213E-10 5.37 26 1.710E-08 2.424E-09 -17.149457 -5.188E-10 5.37 27 1.702E-08 3.157E-09 -17.149457 7.599E-10 5.37 28 1.289E-08 2.311E-09 -17.149457 -4.952E-10 5.37 29 1.180E-08 1.702E-09 -17.149457 2.296E-10 5.37 30 1.048E-08 1.579E-09 -17.149457 2.772E-10 5.37 31 9.630E-09 1.650E-09 -17.149457 -8.083E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9974 12.0397 12.5881 3.574E-04 9.796E-06 -7.177E-07 2 H 14.0885 13.5204 12.4608 -1.454E-04 -1.522E-04 1.466E-05 3 H 11.2916 12.7399 12.5451 -1.998E-04 1.353E-04 -1.408E-05 **************************************************************** *** TOTAL STEP NR. 2907 GEOMETRY STEP NR. 105 *** *** GNMAX= 3.573967E-04 [1.96E-02] ETOT= -17.149457 *** *** GNORM= 1.601324E-04 DETOT= -7.553E-07 *** *** CNSTR= 0.000000E+00 TCPU= 164.53 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149456 TO -17.149457 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3287859 PREDICTED STEP SIZE: 0.3792970 PERFORMED STEP SIZE: 0.3287859 1 7.172E-03 2.137E-03 -17.055330 9.413E-02 5.22 2 4.150E-03 5.926E-04 -17.140138 -8.481E-02 5.22 3 1.840E-03 3.203E-04 -17.146659 -6.521E-03 5.25 4 1.125E-03 1.119E-04 -17.148816 -2.158E-03 5.26 5 6.031E-04 4.842E-05 -17.149143 -3.266E-04 5.29 6 3.514E-04 2.814E-05 -17.149228 -8.459E-05 5.29 7 1.567E-04 1.861E-05 -17.149262 -3.485E-05 5.29 8 1.264E-04 1.148E-05 -17.149282 -1.973E-05 5.29 9 1.369E-04 6.559E-06 -17.149290 -7.494E-06 5.29 10 8.722E-05 3.831E-06 -17.149292 -2.031E-06 5.30 11 5.861E-05 2.379E-06 -17.149292 -4.464E-07 5.29 12 4.250E-05 1.482E-06 -17.149292 -1.725E-07 5.29 13 2.219E-05 8.470E-07 -17.149292 -7.926E-08 5.29 14 1.319E-05 5.139E-07 -17.149292 -2.949E-08 5.30 15 6.088E-06 3.418E-07 -17.149292 -1.061E-08 5.29 16 5.649E-06 2.289E-07 -17.149292 -5.155E-09 5.29 17 4.978E-06 1.451E-07 -17.149292 -3.300E-09 5.29 18 3.993E-06 9.399E-08 -17.149292 -1.110E-09 5.29 19 2.091E-06 6.910E-08 -17.149292 -4.689E-10 5.30 20 7.678E-07 4.619E-08 -17.149292 -4.739E-11 5.29 21 8.156E-07 2.995E-08 -17.149292 1.832E-10 5.29 22 2.836E-07 2.072E-08 -17.149292 -8.102E-11 5.30 23 1.654E-07 1.457E-08 -17.149292 2.994E-10 5.29 24 1.388E-07 9.906E-09 -17.149292 -1.644E-10 5.30 25 1.365E-07 1.013E-08 -17.149292 -1.829E-10 5.28 26 1.402E-07 1.130E-08 -17.149292 1.281E-10 5.30 27 1.538E-07 1.259E-08 -17.149292 -8.209E-11 5.30 28 2.925E-07 3.211E-08 -17.149292 8.985E-12 5.29 29 1.216E-07 8.326E-09 -17.149292 4.963E-11 5.30 30 8.157E-08 4.335E-09 -17.149292 1.001E-10 5.29 31 6.439E-08 3.428E-09 -17.149292 -3.349E-10 5.29 32 6.089E-08 3.036E-09 -17.149292 2.072E-10 5.29 33 5.825E-08 3.152E-09 -17.149292 -1.256E-10 5.29 34 5.671E-08 3.435E-09 -17.149292 -2.284E-10 5.29 35 6.201E-08 4.381E-09 -17.149292 1.618E-10 5.30 36 5.356E-08 2.853E-09 -17.149292 1.706E-10 5.28 37 4.853E-08 2.571E-09 -17.149292 -5.219E-12 5.28 38 4.328E-08 2.405E-09 -17.149292 -5.052E-10 5.30 39 3.941E-08 2.209E-09 -17.149292 2.526E-10 5.29 40 3.677E-08 2.168E-09 -17.149292 -1.041E-10 5.29 41 3.342E-08 2.712E-09 -17.149292 2.557E-10 5.29 42 3.291E-08 1.644E-09 -17.149292 -2.919E-10 5.29 43 2.748E-08 2.127E-09 -17.149292 2.428E-10 5.29 44 2.736E-08 1.796E-09 -17.149292 -1.143E-10 5.38 45 2.448E-08 1.638E-09 -17.149292 3.452E-10 5.36 46 2.195E-08 1.779E-09 -17.149292 4.178E-11 5.38 47 2.077E-08 1.379E-09 -17.149292 -2.350E-11 5.37 48 2.025E-08 1.164E-09 -17.149292 1.029E-11 5.37 49 1.930E-08 1.247E-09 -17.149292 -1.510E-12 5.37 50 1.709E-08 1.868E-09 -17.149292 -3.521E-10 5.38 51 1.593E-08 1.859E-09 -17.149292 7.988E-11 5.37 52 1.694E-08 1.635E-09 -17.149292 -4.585E-11 5.37 53 1.763E-08 1.610E-09 -17.149292 2.109E-10 5.37 ODIIS| Insufficient progress; reset! 54 1.897E-08 1.283E-09 -17.149292 -1.654E-11 5.30 55 1.219E-08 2.161E-09 -17.149292 -5.138E-11 5.31 56 7.950E-09 1.535E-09 -17.149292 3.312E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 13.0378 12.0489 12.5920 3.786E-03 -8.510E-03 5.724E-04 2 H 13.9436 13.6625 12.3772 4.790E-03 6.937E-03 -1.005E-03 3 H 11.2433 12.5438 12.6770 -8.584E-03 1.576E-03 4.893E-04 **************************************************************** *** TOTAL STEP NR. 2963 GEOMETRY STEP NR. 106 *** *** GNMAX= 8.584455E-03 [1.96E-01] ETOT= -17.149292 *** *** GNORM= 5.115996E-03 DETOT= 1.646E-04 *** *** CNSTR= 0.000000E+00 TCPU= 297.02 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149457 TO -17.149292 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1643929 PREDICTED STEP SIZE: 0.3287859 PERFORMED STEP SIZE: 0.1643929 INVERTING L-BFGS DIRECTION 1 3.666E-03 1.084E-03 -17.125612 2.368E-02 5.22 2 1.599E-03 2.895E-04 -17.147536 -2.192E-02 5.25 3 1.031E-03 1.311E-04 -17.148978 -1.443E-03 5.24 4 5.347E-04 4.607E-05 -17.149358 -3.799E-04 5.27 5 2.556E-04 2.234E-05 -17.149417 -5.846E-05 5.29 6 1.637E-04 1.314E-05 -17.149435 -1.825E-05 5.29 7 1.163E-04 8.687E-06 -17.149443 -7.562E-06 5.30 8 1.011E-04 5.143E-06 -17.149447 -4.341E-06 5.29 9 1.064E-04 2.888E-06 -17.149448 -1.349E-06 5.29 10 6.529E-05 1.729E-06 -17.149449 -3.603E-07 5.29 11 3.550E-05 1.086E-06 -17.149449 -8.577E-08 5.29 12 2.137E-05 6.802E-07 -17.149449 -3.534E-08 5.29 13 8.645E-06 3.899E-07 -17.149449 -1.661E-08 5.30 14 5.899E-06 2.357E-07 -17.149449 -5.500E-09 5.29 15 3.262E-06 1.543E-07 -17.149449 -2.313E-09 5.29 16 3.625E-06 1.028E-07 -17.149449 -1.130E-09 5.29 17 3.396E-06 6.589E-08 -17.149449 -3.544E-10 5.29 18 1.967E-06 4.412E-08 -17.149449 -8.292E-10 5.29 19 9.083E-07 3.161E-08 -17.149449 1.232E-10 5.29 20 2.934E-07 2.034E-08 -17.149449 4.710E-10 5.29 21 1.620E-07 1.388E-08 -17.149449 -3.630E-10 5.29 22 1.634E-07 1.477E-08 -17.149449 -1.792E-10 5.30 23 1.620E-07 1.695E-08 -17.149449 2.926E-10 5.28 24 1.654E-07 1.661E-08 -17.149449 8.573E-11 5.30 25 1.702E-07 1.668E-08 -17.149449 -3.233E-10 5.29 26 1.569E-07 1.276E-08 -17.149449 3.313E-10 5.29 27 1.435E-07 9.590E-09 -17.149449 -4.212E-10 5.30 28 1.354E-07 8.776E-09 -17.149449 4.733E-10 5.29 29 1.286E-07 7.800E-09 -17.149449 -5.669E-10 5.29 30 1.214E-07 7.181E-09 -17.149449 4.083E-10 5.29 31 1.143E-07 6.607E-09 -17.149449 1.388E-11 5.30 32 1.077E-07 5.586E-09 -17.149449 2.055E-10 5.29 33 9.913E-08 4.781E-09 -17.149449 -4.442E-10 5.29 34 9.250E-08 4.190E-09 -17.149449 2.287E-10 5.29 35 8.680E-08 3.957E-09 -17.149449 -4.435E-10 5.29 36 8.061E-08 3.693E-09 -17.149449 3.654E-10 5.30 37 7.624E-08 3.481E-09 -17.149449 -2.320E-10 5.29 38 6.942E-08 3.144E-09 -17.149449 2.362E-10 5.29 39 6.517E-08 2.851E-09 -17.149449 4.970E-10 5.29 40 6.093E-08 2.711E-09 -17.149449 -4.534E-10 5.30 41 5.561E-08 2.519E-09 -17.149449 3.983E-10 5.30 42 5.295E-08 2.344E-09 -17.149449 -9.587E-11 5.29 43 4.808E-08 2.711E-09 -17.149449 -5.439E-10 5.29 44 4.502E-08 2.570E-09 -17.149449 3.634E-10 5.29 45 4.140E-08 2.193E-09 -17.149449 1.345E-10 5.30 46 3.933E-08 1.885E-09 -17.149449 -4.531E-10 5.29 47 3.761E-08 1.942E-09 -17.149449 3.318E-10 5.29 48 3.337E-08 2.035E-09 -17.149449 1.396E-10 5.29 49 3.213E-08 1.546E-09 -17.149449 -3.932E-10 5.30 50 3.038E-08 1.869E-09 -17.149449 -4.872E-11 5.29 51 2.679E-08 2.036E-09 -17.149449 1.619E-10 5.29 52 2.535E-08 1.517E-09 -17.149449 2.404E-10 5.37 53 2.379E-08 1.306E-09 -17.149449 3.144E-11 5.37 54 2.339E-08 1.031E-09 -17.149449 -1.297E-10 5.37 55 2.170E-08 1.303E-09 -17.149449 -4.349E-11 5.38 56 2.074E-08 1.550E-09 -17.149449 -2.404E-10 5.37 57 1.759E-08 1.711E-09 -17.149449 -1.795E-10 5.38 58 2.008E-08 2.456E-09 -17.149449 1.891E-10 5.37 59 2.056E-08 2.624E-09 -17.149449 3.381E-11 5.37 ODIIS| Insufficient progress; reset! 60 2.810E-08 3.586E-09 -17.149449 1.483E-10 5.29 61 3.008E-08 2.350E-09 -17.149449 2.650E-11 5.32 62 1.299E-08 1.664E-09 -17.149449 -2.619E-10 5.33 63 1.090E-08 1.375E-09 -17.149449 -1.752E-11 5.35 64 8.921E-09 1.234E-09 -17.149449 6.917E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9773 12.0351 12.5862 1.232E-03 -1.454E-03 1.273E-04 2 H 14.1609 13.4493 12.5027 6.442E-04 6.228E-04 -2.972E-05 3 H 11.3157 12.8379 12.4791 -1.860E-03 8.154E-04 -1.230E-04 **************************************************************** *** TOTAL STEP NR. 3027 GEOMETRY STEP NR. 107 *** *** GNMAX= 1.859857E-03 [2.94E-01] ETOT= -17.149449 *** *** GNORM= 9.770531E-04 DETOT= -1.564E-04 *** *** CNSTR= 0.000000E+00 TCPU= 339.38 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149457 TO -17.149449 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0821965 PREDICTED STEP SIZE: 0.1643929 PERFORMED STEP SIZE: 0.0821965 INVERTING L-BFGS DIRECTION 1 1.824E-03 5.448E-04 -17.143451 5.997E-03 5.21 2 8.614E-04 1.442E-04 -17.148987 -5.536E-03 5.23 3 6.516E-04 6.330E-05 -17.149347 -3.598E-04 5.26 4 3.790E-04 2.253E-05 -17.149435 -8.768E-05 5.27 5 1.164E-04 1.134E-05 -17.149449 -1.420E-05 5.29 6 6.093E-05 6.538E-06 -17.149454 -4.840E-06 5.29 7 4.346E-05 4.363E-06 -17.149456 -1.901E-06 5.29 8 3.723E-05 2.611E-06 -17.149457 -1.104E-06 5.30 9 3.970E-05 1.450E-06 -17.149457 -3.448E-07 5.29 10 2.528E-05 8.646E-07 -17.149457 -9.029E-08 5.29 11 1.408E-05 5.479E-07 -17.149457 -2.064E-08 5.30 12 8.019E-06 3.417E-07 -17.149457 -9.491E-09 5.29 13 3.510E-06 1.972E-07 -17.149457 -4.300E-09 5.29 14 2.251E-06 1.187E-07 -17.149457 -1.344E-09 5.29 15 1.362E-06 7.807E-08 -17.149457 -3.479E-10 5.29 16 1.505E-06 5.240E-08 -17.149457 -1.065E-09 5.30 17 1.484E-06 3.382E-08 -17.149457 2.109E-10 5.29 18 4.605E-07 2.234E-08 -17.149457 -3.566E-10 5.29 19 1.343E-07 1.455E-08 -17.149457 5.103E-10 5.29 20 9.951E-08 9.034E-09 -17.149457 -1.379E-10 5.29 21 1.067E-07 1.223E-08 -17.149457 -4.896E-10 5.30 22 4.733E-06 8.335E-07 -17.149457 4.353E-08 5.29 23 6.587E-08 1.004E-08 -17.149457 -4.344E-08 5.29 24 3.856E-08 2.894E-09 -17.149457 -3.172E-10 5.29 25 3.646E-08 2.303E-09 -17.149457 6.706E-10 5.30 26 3.231E-08 2.348E-09 -17.149457 5.607E-10 5.28 27 2.971E-08 1.935E-09 -17.149457 -5.445E-10 5.29 28 2.988E-08 2.256E-09 -17.149457 2.854E-10 5.38 29 3.126E-08 2.180E-09 -17.149457 -1.720E-11 5.37 30 2.650E-08 3.288E-09 -17.149457 -4.385E-11 5.38 31 2.580E-08 1.869E-09 -17.149457 -8.002E-11 5.37 32 2.276E-08 1.950E-09 -17.149457 2.388E-11 5.37 33 2.131E-08 1.672E-09 -17.149457 4.205E-10 5.38 34 2.064E-08 1.520E-09 -17.149457 -5.503E-10 5.37 35 1.993E-08 2.245E-09 -17.149457 -1.473E-11 5.37 36 2.039E-08 2.340E-09 -17.149457 5.107E-11 5.37 ODIIS| Insufficient progress; reset! 37 2.055E-08 2.406E-09 -17.149457 6.393E-11 5.29 38 1.232E-08 2.135E-09 -17.149457 3.937E-10 5.31 39 1.042E-08 1.341E-09 -17.149457 -2.741E-10 5.33 40 9.119E-09 1.417E-09 -17.149457 -1.196E-10 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 13.0075 12.0420 12.5891 4.448E-04 -7.873E-04 7.002E-05 2 H 14.0523 13.5559 12.4399 3.967E-04 4.952E-04 -5.202E-05 3 H 11.2795 12.6909 12.5781 -8.340E-04 2.887E-04 -4.896E-06 **************************************************************** *** TOTAL STEP NR. 3067 GEOMETRY STEP NR. 108 *** *** GNMAX= 8.339566E-04 [1.47E-01] ETOT= -17.149457 *** *** GNORM= 4.721903E-04 DETOT= -8.359E-06 *** *** CNSTR= 0.000000E+00 TCPU= 212.35 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149457 TO -17.149457 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2054912 PREDICTED STEP SIZE: 0.0416824 PERFORMED STEP SIZE: 0.0416824 1 3.430E-03 1.086E-03 -17.127977 2.148E-02 5.22 2 2.776E-03 3.186E-04 -17.147381 -1.940E-02 5.23 3 5.228E-04 1.815E-04 -17.148902 -1.521E-03 5.25 4 6.387E-04 6.927E-05 -17.149356 -4.532E-04 5.28 5 2.851E-04 2.406E-05 -17.149442 -8.615E-05 5.29 6 1.781E-04 8.656E-06 -17.149455 -1.356E-05 5.29 7 8.652E-05 4.355E-06 -17.149458 -2.282E-06 5.29 8 6.221E-05 2.531E-06 -17.149458 -5.276E-07 5.29 9 3.200E-05 1.307E-06 -17.149458 -1.311E-07 5.29 10 2.150E-05 6.693E-07 -17.149458 -3.948E-08 5.30 11 8.463E-06 3.281E-07 -17.149458 -9.361E-09 5.29 12 2.275E-06 1.767E-07 -17.149458 -2.772E-09 5.29 13 1.667E-06 1.099E-07 -17.149458 -1.079E-09 5.29 14 1.651E-06 6.612E-08 -17.149458 -2.793E-10 5.30 15 1.054E-06 4.053E-08 -17.149458 3.410E-10 5.29 16 4.662E-07 2.248E-08 -17.149458 -1.412E-10 5.30 17 1.582E-07 1.248E-08 -17.149458 -1.505E-10 5.29 18 2.655E-07 1.386E-08 -17.149458 -6.790E-11 5.30 19 1.473E-06 3.804E-08 -17.149458 -3.222E-10 5.29 20 4.389E-08 4.418E-09 -17.149458 -4.837E-10 5.29 21 1.671E-07 3.691E-09 -17.149458 3.238E-10 5.30 22 3.455E-08 2.616E-09 -17.149458 7.343E-10 5.29 23 1.930E-08 2.467E-09 -17.149458 -1.912E-10 5.29 24 1.536E-08 2.128E-09 -17.149458 -1.560E-10 5.37 25 1.401E-08 1.894E-09 -17.149458 1.539E-10 5.38 26 1.299E-08 1.869E-09 -17.149458 -2.977E-10 5.37 27 1.544E-08 2.402E-09 -17.149458 2.662E-11 5.37 28 9.927E-09 1.631E-09 -17.149458 -4.311E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9814 12.0367 12.5881 -3.982E-05 1.425E-05 3.298E-06 2 H 14.0458 13.5354 12.4440 -2.550E-05 -2.578E-05 2.389E-06 3 H 11.2641 12.7078 12.5730 8.229E-05 -1.597E-06 -3.841E-06 **************************************************************** *** TOTAL STEP NR. 3095 GEOMETRY STEP NR. 109 *** *** GNMAX= 8.228680E-05 [2.62E-02] ETOT= -17.149458 *** *** GNORM= 3.318118E-05 DETOT= -1.036E-06 *** *** CNSTR= 0.000000E+00 TCPU= 148.43 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149457 TO -17.149458 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.4109824 PREDICTED STEP SIZE: 0.0625598 PERFORMED STEP SIZE: 0.0625598 1 3.441E-03 1.002E-03 -17.130089 1.937E-02 5.22 2 2.748E-03 2.901E-04 -17.147611 -1.752E-02 5.23 3 6.244E-04 1.628E-04 -17.148990 -1.379E-03 5.25 4 6.500E-04 6.597E-05 -17.149360 -3.702E-04 5.27 5 2.908E-04 2.379E-05 -17.149440 -7.965E-05 5.29 6 2.025E-04 9.176E-06 -17.149454 -1.422E-05 5.29 7 1.171E-04 5.150E-06 -17.149457 -3.242E-06 5.30 8 7.368E-05 3.584E-06 -17.149458 -1.073E-06 5.29 9 5.634E-05 2.122E-06 -17.149459 -4.653E-07 5.29 10 4.278E-05 1.314E-06 -17.149459 -2.126E-07 5.29 11 2.219E-05 7.601E-07 -17.149459 -6.947E-08 5.29 12 1.098E-05 4.590E-07 -17.149459 -1.952E-08 5.29 13 6.727E-06 2.520E-07 -17.149459 -8.174E-09 5.29 14 3.028E-06 1.437E-07 -17.149459 -2.087E-09 5.29 15 1.685E-06 9.197E-08 -17.149459 -9.031E-10 5.30 16 9.203E-07 6.136E-08 -17.149459 -5.148E-10 5.29 17 1.023E-06 4.107E-08 -17.149459 -3.933E-12 5.29 18 9.802E-07 2.624E-08 -17.149459 -4.265E-10 5.29 19 6.594E-07 1.778E-08 -17.149459 4.365E-10 5.29 20 2.459E-07 1.178E-08 -17.149459 -2.738E-10 5.30 21 5.635E-08 7.758E-09 -17.149459 1.015E-10 5.30 22 4.300E-08 4.975E-09 -17.149459 4.696E-11 5.29 23 3.541E-08 3.626E-09 -17.149459 -6.906E-11 5.29 24 3.962E-08 4.892E-09 -17.149459 1.803E-10 5.29 25 4.484E-08 5.302E-09 -17.149459 5.056E-11 5.29 26 4.970E-08 6.149E-09 -17.149459 -1.763E-10 5.30 27 9.097E-08 1.295E-08 -17.149459 -2.588E-10 5.29 28 2.575E-08 5.368E-09 -17.149459 3.373E-10 5.29 29 2.467E-08 4.427E-09 -17.149459 -1.582E-10 5.38 30 1.665E-08 2.144E-09 -17.149459 2.221E-10 5.37 31 1.675E-08 1.826E-09 -17.149459 -1.324E-10 5.37 32 1.607E-08 1.560E-09 -17.149459 -4.723E-11 5.37 33 1.314E-08 1.964E-09 -17.149459 1.578E-10 5.37 34 1.381E-08 1.207E-09 -17.149459 -4.581E-11 5.37 35 1.253E-08 1.273E-09 -17.149459 5.364E-11 5.38 36 1.231E-08 1.174E-09 -17.149459 -2.898E-10 5.37 37 1.117E-08 1.417E-09 -17.149459 -6.067E-11 5.38 38 1.047E-08 1.294E-09 -17.149459 1.091E-10 5.37 39 9.671E-09 1.245E-09 -17.149459 -7.845E-11 5.39 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9580 12.0397 12.5875 8.430E-06 8.168E-05 -1.075E-05 2 H 14.0076 13.5472 12.4291 -2.795E-05 -7.959E-05 5.987E-06 3 H 11.2348 12.6956 12.5959 3.371E-05 -1.335E-05 -7.104E-08 **************************************************************** *** TOTAL STEP NR. 3134 GEOMETRY STEP NR. 110 *** *** GNMAX= 8.167814E-05 [3.82E-02] ETOT= -17.149459 *** *** GNORM= 4.126472E-05 DETOT= -8.366E-07 *** *** CNSTR= 0.000000E+00 TCPU= 207.12 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149458 TO -17.149459 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.6924840 PERFORMED STEP SIZE: 0.5000000 1 2.539E-02 6.979E-03 -16.163413 9.860E-01 5.21 2 2.118E-02 2.357E-03 -16.952082 -7.887E-01 5.20 3 7.249E-03 1.467E-03 -17.097276 -1.452E-01 5.24 4 4.052E-03 8.116E-04 -17.133055 -3.578E-02 5.25 5 3.169E-03 3.668E-04 -17.144954 -1.190E-02 5.27 6 1.778E-03 1.592E-04 -17.148129 -3.176E-03 5.27 7 7.322E-04 7.026E-05 -17.148994 -8.648E-04 5.28 8 3.370E-04 4.624E-05 -17.149185 -1.908E-04 5.29 9 3.095E-04 2.773E-05 -17.149289 -1.039E-04 5.29 10 2.571E-04 1.522E-05 -17.149338 -4.910E-05 5.29 11 1.443E-04 8.919E-06 -17.149349 -1.044E-05 5.29 12 1.073E-04 5.602E-06 -17.149351 -2.427E-06 5.29 13 1.061E-04 3.261E-06 -17.149352 -1.257E-06 5.29 14 4.560E-05 2.007E-06 -17.149353 -5.303E-07 5.29 15 2.015E-05 1.161E-06 -17.149353 -2.277E-07 5.29 16 1.481E-05 7.889E-07 -17.149353 -5.277E-08 5.29 17 1.589E-05 5.175E-07 -17.149353 -2.503E-08 5.30 18 1.497E-05 3.197E-07 -17.149353 -1.275E-08 5.29 19 8.632E-06 1.967E-07 -17.149353 -4.943E-09 5.29 20 3.556E-06 1.447E-07 -17.149353 -1.332E-09 5.29 21 1.295E-06 9.668E-08 -17.149353 -1.469E-09 5.29 22 1.576E-06 6.078E-08 -17.149353 -1.237E-10 5.29 23 1.398E-06 4.084E-08 -17.149353 1.226E-10 5.29 24 4.551E-07 2.886E-08 -17.149353 -1.782E-11 5.29 25 2.634E-07 2.080E-08 -17.149353 -3.982E-10 5.29 26 3.729E-07 3.487E-08 -17.149353 -1.442E-11 5.29 27 2.063E-07 1.805E-08 -17.149353 -7.240E-12 5.30 28 1.776E-07 5.117E-09 -17.149353 -1.786E-10 5.29 29 5.083E-07 6.039E-09 -17.149353 4.810E-12 5.29 30 6.318E-08 3.915E-09 -17.149353 -2.184E-10 5.29 31 3.024E-08 3.315E-09 -17.149353 5.839E-10 5.29 32 2.732E-08 2.860E-09 -17.149353 -1.954E-11 5.30 33 1.898E-08 2.633E-09 -17.149353 -3.620E-10 5.36 34 2.165E-08 4.136E-09 -17.149353 3.342E-10 5.38 35 1.721E-08 3.262E-09 -17.149353 2.610E-10 5.37 36 1.116E-08 2.215E-09 -17.149353 -5.465E-10 5.38 37 1.046E-08 1.909E-09 -17.149353 1.340E-10 5.37 38 8.623E-09 1.671E-09 -17.149353 -1.409E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.7885 12.0131 12.5855 3.289E-03 -6.305E-03 1.112E-04 2 H 13.7000 13.6102 12.3208 3.824E-03 5.045E-03 -9.808E-04 3 H 11.0114 12.5277 12.7752 -7.103E-03 1.220E-03 8.515E-04 **************************************************************** *** TOTAL STEP NR. 3172 GEOMETRY STEP NR. 111 *** *** GNMAX= 7.102992E-03 [3.08E-01] ETOT= -17.149353 *** *** GNORM= 4.003940E-03 DETOT= 1.060E-04 *** *** CNSTR= 0.000000E+00 TCPU= 201.24 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149459 TO -17.149353 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2500000 PREDICTED STEP SIZE: 0.5000000 PERFORMED STEP SIZE: 0.2500000 INVERTING L-BFGS DIRECTION 1 1.176E-02 3.609E-03 -16.892683 2.567E-01 5.21 2 1.056E-02 1.105E-03 -17.116377 -2.237E-01 5.23 3 2.630E-03 6.661E-04 -17.140687 -2.431E-02 5.23 4 1.882E-03 3.119E-04 -17.147296 -6.609E-03 5.26 5 1.441E-03 1.130E-04 -17.149026 -1.731E-03 5.28 6 1.069E-03 4.298E-05 -17.149350 -3.240E-04 5.29 7 5.406E-04 2.342E-05 -17.149418 -6.760E-05 5.30 8 3.275E-04 1.520E-05 -17.149440 -2.189E-05 5.29 9 2.519E-04 8.897E-06 -17.149448 -8.325E-06 5.29 10 1.582E-04 5.298E-06 -17.149452 -3.891E-06 5.29 11 6.938E-05 3.104E-06 -17.149453 -1.057E-06 5.29 12 4.136E-05 1.917E-06 -17.149453 -3.100E-07 5.30 13 1.538E-05 1.071E-06 -17.149453 -1.450E-07 5.29 14 7.690E-06 6.132E-07 -17.149453 -5.069E-08 5.30 15 3.150E-06 3.801E-07 -17.149453 -1.596E-08 5.29 16 1.947E-06 2.513E-07 -17.149453 -4.969E-09 5.29 17 3.120E-06 1.600E-07 -17.149453 -2.446E-09 5.29 18 3.946E-06 9.490E-08 -17.149453 -1.075E-09 5.29 19 2.258E-06 6.537E-08 -17.149453 -4.527E-10 5.29 20 6.719E-07 4.624E-08 -17.149453 -7.767E-10 5.30 21 2.254E-07 2.832E-08 -17.149453 4.518E-11 5.29 22 1.367E-07 1.795E-08 -17.149453 -1.233E-10 5.29 23 1.138E-07 1.072E-08 -17.149453 -5.940E-11 5.29 24 1.598E-07 3.101E-08 -17.149453 7.598E-10 5.30 25 6.105E-08 4.194E-09 -17.149453 -4.634E-10 5.29 26 5.311E-08 3.460E-09 -17.149453 -2.541E-10 5.29 27 4.435E-08 2.921E-09 -17.149453 8.097E-10 5.29 28 2.354E-08 3.930E-09 -17.149453 -2.427E-10 5.30 29 4.441E-08 7.537E-09 -17.149453 6.756E-11 5.37 30 1.705E-08 2.534E-09 -17.149453 -4.454E-10 5.37 31 1.955E-08 2.130E-09 -17.149453 -2.189E-10 5.38 32 1.241E-08 1.914E-09 -17.149453 -1.143E-10 5.37 33 1.038E-08 2.084E-09 -17.149453 1.775E-10 5.37 34 1.346E-08 1.941E-09 -17.149453 1.151E-10 5.37 35 7.982E-09 1.564E-09 -17.149453 1.927E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 13.0427 12.0530 12.5885 1.139E-03 -5.443E-04 6.707E-05 2 H 14.1614 13.5157 12.4833 2.983E-04 1.016E-04 -2.513E-06 3 H 11.3465 12.7796 12.5063 -1.450E-03 4.551E-04 -6.475E-05 **************************************************************** *** TOTAL STEP NR. 3207 GEOMETRY STEP NR. 112 *** *** GNMAX= 1.449640E-03 [4.61E-01] ETOT= -17.149453 *** *** GNORM= 6.675328E-04 DETOT= -1.004E-04 *** *** CNSTR= 0.000000E+00 TCPU= 185.56 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149459 TO -17.149453 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1250000 PREDICTED STEP SIZE: 0.2500000 PERFORMED STEP SIZE: 0.1250000 INVERTING L-BFGS DIRECTION 1 5.945E-03 1.825E-03 -17.084467 6.499E-02 5.22 2 5.023E-03 5.328E-04 -17.142842 -5.838E-02 5.22 3 1.044E-03 3.049E-04 -17.147741 -4.899E-03 5.25 4 9.817E-04 1.312E-04 -17.149069 -1.328E-03 5.27 5 4.880E-04 4.641E-05 -17.149382 -3.132E-04 5.29 6 3.927E-04 1.835E-05 -17.149438 -5.571E-05 5.29 7 2.270E-04 1.053E-05 -17.149451 -1.332E-05 5.29 8 1.436E-04 7.284E-06 -17.149456 -4.690E-06 5.29 9 1.199E-04 4.278E-06 -17.149458 -1.985E-06 5.29 10 8.680E-05 2.621E-06 -17.149459 -8.696E-07 5.29 11 4.518E-05 1.544E-06 -17.149459 -2.540E-07 5.29 12 2.590E-05 9.332E-07 -17.149459 -7.809E-08 5.29 13 1.532E-05 5.059E-07 -17.149459 -3.337E-08 5.30 14 7.499E-06 2.934E-07 -17.149459 -9.068E-09 5.29 15 3.781E-06 1.891E-07 -17.149459 -3.008E-09 5.29 16 2.181E-06 1.267E-07 -17.149459 -1.557E-09 5.30 17 2.464E-06 8.341E-08 -17.149459 -9.117E-10 5.29 18 2.230E-06 5.242E-08 -17.149459 -3.094E-10 5.30 19 1.425E-06 3.605E-08 -17.149459 -5.047E-11 5.29 20 5.670E-07 2.457E-08 -17.149459 -3.738E-10 5.29 21 3.267E-07 1.500E-08 -17.149459 8.321E-10 5.30 22 1.480E-07 9.605E-09 -17.149459 -8.126E-10 5.29 23 7.010E-08 6.381E-09 -17.149459 1.535E-10 5.29 24 5.415E-08 4.395E-09 -17.149459 4.148E-11 5.29 25 4.769E-08 3.543E-09 -17.149459 2.731E-10 5.29 26 4.423E-08 3.000E-09 -17.149459 -4.444E-10 5.29 27 4.146E-08 2.867E-09 -17.149459 -7.991E-11 5.29 28 4.107E-08 3.872E-09 -17.149459 1.057E-10 5.30 29 4.001E-08 2.673E-09 -17.149459 7.773E-11 5.29 30 3.890E-08 2.437E-09 -17.149459 -1.333E-10 5.30 31 3.557E-08 3.228E-09 -17.149459 2.567E-10 5.28 32 3.451E-08 2.203E-09 -17.149459 1.989E-10 5.30 33 3.161E-08 2.238E-09 -17.149459 -5.767E-10 5.29 34 3.015E-08 2.056E-09 -17.149459 -5.469E-11 5.29 35 2.660E-08 2.260E-09 -17.149459 2.179E-10 5.29 36 2.663E-08 1.506E-09 -17.149459 -2.894E-10 5.37 37 2.366E-08 2.489E-09 -17.149459 5.663E-10 5.37 38 2.191E-08 1.773E-09 -17.149459 -2.708E-10 5.37 39 1.960E-08 1.892E-09 -17.149459 2.946E-10 5.37 40 1.928E-08 1.358E-09 -17.149459 1.144E-10 5.38 41 1.880E-08 1.364E-09 -17.149459 1.747E-10 5.37 42 1.852E-08 1.468E-09 -17.149459 -9.794E-11 5.37 43 1.805E-08 1.333E-09 -17.149459 5.221E-11 5.37 44 1.792E-08 1.161E-09 -17.149459 -2.780E-10 5.37 45 1.733E-08 1.351E-09 -17.149459 -3.670E-10 5.37 46 1.543E-08 1.764E-09 -17.149459 1.060E-10 5.38 47 1.440E-08 1.316E-09 -17.149459 3.202E-11 5.37 48 1.445E-08 1.239E-09 -17.149459 1.452E-10 5.37 49 1.476E-08 8.815E-10 -17.149459 -8.622E-12 5.38 50 1.416E-08 1.151E-09 -17.149459 -1.102E-11 5.37 51 1.138E-08 1.312E-09 -17.149459 -4.124E-10 5.36 52 1.070E-08 1.734E-09 -17.149459 3.903E-10 5.37 53 1.034E-08 1.115E-09 -17.149459 2.190E-11 5.38 54 1.022E-08 9.255E-10 -17.149459 -1.604E-10 5.37 55 9.963E-09 9.293E-10 -17.149459 -9.805E-12 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9156 12.0330 12.5870 5.643E-05 -6.291E-04 4.488E-05 2 H 13.9307 13.5630 12.4020 4.323E-04 4.968E-04 -7.122E-05 3 H 11.1789 12.6536 12.6407 -4.997E-04 1.093E-04 2.520E-05 **************************************************************** *** TOTAL STEP NR. 3262 GEOMETRY STEP NR. 113 *** *** GNMAX= 6.291124E-04 [2.31E-01] ETOT= -17.149459 *** *** GNORM= 3.499257E-04 DETOT= -5.540E-06 *** *** CNSTR= 0.000000E+00 TCPU= 292.48 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149459 TO -17.149459 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0625000 PREDICTED STEP SIZE: 0.1250000 PERFORMED STEP SIZE: 0.0625000 INVERTING L-BFGS DIRECTION 1 2.998E-03 9.140E-04 -17.133175 1.628E-02 5.21 2 2.514E-03 2.636E-04 -17.147907 -1.473E-02 5.23 3 5.712E-04 1.473E-04 -17.149068 -1.161E-03 5.25 4 6.544E-04 5.947E-05 -17.149375 -3.076E-04 5.28 5 3.055E-04 2.206E-05 -17.149441 -6.592E-05 5.28 6 2.025E-04 8.496E-06 -17.149454 -1.254E-05 5.30 7 1.192E-04 4.800E-06 -17.149457 -2.799E-06 5.29 8 7.488E-05 3.310E-06 -17.149458 -8.977E-07 5.29 9 5.589E-05 1.932E-06 -17.149458 -3.794E-07 5.29 10 4.021E-05 1.209E-06 -17.149458 -1.671E-07 5.29 11 1.967E-05 7.007E-07 -17.149458 -5.651E-08 5.29 12 9.954E-06 4.259E-07 -17.149458 -1.783E-08 5.29 13 5.807E-06 2.325E-07 -17.149458 -6.668E-09 5.29 14 2.439E-06 1.319E-07 -17.149458 -1.754E-09 5.29 15 1.380E-06 8.406E-08 -17.149458 -1.115E-09 5.29 16 7.737E-07 5.572E-08 -17.149458 2.054E-10 5.29 17 3.203E-07 3.606E-08 -17.149458 -8.626E-10 5.30 18 3.911E-07 1.981E-08 -17.149458 5.619E-10 5.30 19 1.560E-07 1.080E-08 -17.149458 -1.696E-10 5.29 20 2.015E-07 1.744E-08 -17.149458 2.482E-10 5.29 21 2.525E-07 2.304E-08 -17.149458 -9.297E-10 5.30 22 6.113E-08 1.199E-08 -17.149458 5.994E-10 5.29 23 6.353E-08 5.075E-09 -17.149458 3.688E-10 5.29 24 5.932E-08 3.632E-09 -17.149458 -2.374E-10 5.30 25 7.279E-08 7.367E-09 -17.149458 -8.747E-11 5.28 26 6.965E-08 1.406E-08 -17.149458 -1.521E-10 5.30 27 1.664E-07 3.461E-08 -17.149458 -2.127E-10 5.29 28 4.963E-08 1.076E-08 -17.149458 6.119E-10 5.29 29 3.445E-08 2.170E-09 -17.149458 5.464E-11 5.29 30 3.166E-08 2.184E-09 -17.149458 -5.606E-10 5.30 31 2.983E-08 1.942E-09 -17.149458 2.149E-10 5.30 32 2.792E-08 1.746E-09 -17.149458 7.650E-11 5.37 33 2.603E-08 1.694E-09 -17.149458 2.729E-11 5.37 34 2.454E-08 1.512E-09 -17.149458 -7.543E-11 5.37 35 2.284E-08 1.404E-09 -17.149458 -2.142E-10 5.38 36 1.977E-08 1.700E-09 -17.149458 2.845E-10 5.37 37 1.835E-08 1.340E-09 -17.149458 2.666E-10 5.38 38 1.738E-08 1.130E-09 -17.149458 -4.142E-11 5.37 39 1.608E-08 1.246E-09 -17.149458 -1.685E-10 5.37 40 1.286E-08 1.597E-09 -17.149458 -3.265E-10 5.37 41 1.199E-08 1.430E-09 -17.149458 4.484E-12 5.39 42 1.259E-08 1.294E-09 -17.149458 -8.131E-11 5.37 43 1.042E-08 1.467E-09 -17.149458 5.047E-11 5.38 44 1.136E-08 1.150E-09 -17.149458 1.085E-10 5.37 45 9.383E-09 1.047E-09 -17.149458 -1.243E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9791 12.0430 12.5878 1.478E-04 1.883E-04 -2.131E-05 2 H 14.0461 13.5394 12.4426 -1.084E-04 -1.967E-04 1.824E-05 3 H 11.2627 12.7166 12.5735 -2.142E-05 4.810E-06 -1.975E-06 **************************************************************** *** TOTAL STEP NR. 3307 GEOMETRY STEP NR. 114 *** *** GNMAX= 1.966705E-04 [1.15E-01] ETOT= -17.149458 *** *** GNORM= 1.100469E-04 DETOT= 7.444E-07 *** *** CNSTR= 0.000000E+00 TCPU= 239.14 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149459 TO -17.149458 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0312500 PREDICTED STEP SIZE: 0.0625000 PERFORMED STEP SIZE: 0.0312500 INVERTING L-BFGS DIRECTION 1 1.498E-03 4.575E-04 -17.145384 4.074E-03 5.22 2 1.235E-03 1.314E-04 -17.149080 -3.696E-03 5.23 3 3.021E-04 7.270E-05 -17.149365 -2.850E-04 5.25 4 3.376E-04 2.862E-05 -17.149440 -7.481E-05 5.27 5 1.494E-04 1.083E-05 -17.149455 -1.539E-05 5.29 6 9.683E-05 4.244E-06 -17.149458 -3.040E-06 5.29 7 5.826E-05 2.413E-06 -17.149459 -7.156E-07 5.30 8 3.836E-05 1.686E-06 -17.149459 -2.296E-07 5.29 9 2.875E-05 9.904E-07 -17.149459 -1.008E-07 5.29 10 2.063E-05 6.205E-07 -17.149459 -4.386E-08 5.30 11 1.070E-05 3.553E-07 -17.149459 -1.482E-08 5.29 12 5.182E-06 2.161E-07 -17.149459 -4.191E-09 5.29 13 3.226E-06 1.186E-07 -17.149459 -1.697E-09 5.29 14 1.311E-06 6.654E-08 -17.149459 -1.075E-09 5.29 15 8.028E-07 4.282E-08 -17.149459 2.846E-10 5.29 16 2.553E-07 2.722E-08 -17.149459 -5.887E-10 5.29 17 1.623E-07 1.793E-08 -17.149459 -3.617E-12 5.29 18 3.398E-06 2.943E-07 -17.149459 5.777E-09 5.30 19 6.538E-08 6.804E-09 -17.149459 -5.647E-09 5.29 20 3.150E-08 2.936E-09 -17.149459 1.480E-10 5.29 21 2.450E-08 2.449E-09 -17.149459 1.711E-10 5.29 22 2.094E-08 1.942E-09 -17.149459 -7.232E-10 5.37 23 1.920E-08 1.751E-09 -17.149459 -1.786E-10 5.38 24 1.736E-08 1.514E-09 -17.149459 4.476E-11 5.37 25 1.481E-08 1.660E-09 -17.149459 8.570E-11 5.37 26 1.336E-08 1.380E-09 -17.149459 4.953E-11 5.37 27 1.250E-08 1.294E-09 -17.149459 2.066E-10 5.37 28 1.249E-08 9.974E-10 -17.149459 1.785E-10 5.37 29 1.248E-08 8.945E-10 -17.149459 -7.612E-11 5.38 30 1.182E-08 1.087E-09 -17.149459 6.528E-11 5.37 31 1.030E-08 9.669E-10 -17.149459 1.522E-10 5.37 32 9.784E-09 9.154E-10 -17.149459 -1.669E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9474 12.0380 12.5874 -2.305E-05 -3.503E-05 -1.787E-07 2 H 13.9884 13.5512 12.4223 5.057E-05 2.126E-05 -6.008E-06 3 H 11.2208 12.6851 12.6071 -1.913E-05 -1.215E-06 2.013E-06 **************************************************************** *** TOTAL STEP NR. 3339 GEOMETRY STEP NR. 115 *** *** GNMAX= 5.057312E-05 [5.77E-02] ETOT= -17.149459 *** *** GNORM= 2.398118E-05 DETOT= -1.174E-06 *** *** CNSTR= 0.000000E+00 TCPU= 170.04 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149459 TO -17.149459 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0781250 PREDICTED STEP SIZE: 0.0991694 PERFORMED STEP SIZE: 0.0781250 1 4.006E-03 1.175E-03 -17.122702 2.676E-02 5.21 2 3.250E-03 3.404E-04 -17.146865 -2.416E-02 5.23 3 7.419E-04 1.924E-04 -17.148797 -1.932E-03 5.25 4 7.962E-04 7.969E-05 -17.149317 -5.201E-04 5.28 5 4.006E-04 2.752E-05 -17.149433 -1.162E-04 5.28 6 2.632E-04 1.060E-05 -17.149452 -1.910E-05 5.29 7 1.451E-04 6.016E-06 -17.149457 -4.299E-06 5.29 8 8.638E-05 4.217E-06 -17.149458 -1.540E-06 5.29 9 6.761E-05 2.578E-06 -17.149459 -7.130E-07 5.29 10 5.474E-05 1.562E-06 -17.149459 -3.677E-07 5.30 11 2.624E-05 8.769E-07 -17.149459 -1.114E-07 5.29 12 1.216E-05 5.183E-07 -17.149459 -2.560E-08 5.29 13 6.122E-06 2.868E-07 -17.149459 -9.942E-09 5.29 14 2.120E-06 1.666E-07 -17.149459 -2.851E-09 5.30 15 1.150E-06 1.065E-07 -17.149459 -1.348E-09 5.29 16 8.623E-07 7.286E-08 -17.149459 1.817E-10 5.29 17 3.600E-07 4.853E-08 -17.149459 -9.300E-10 5.29 18 5.050E-07 2.655E-08 -17.149459 2.719E-10 5.29 19 2.048E-07 1.385E-08 -17.149459 -9.524E-10 5.29 20 2.609E-07 2.185E-08 -17.149459 7.424E-10 5.30 21 3.418E-07 3.007E-08 -17.149459 -2.089E-10 5.29 22 6.670E-08 1.384E-08 -17.149459 2.995E-10 5.29 23 8.197E-08 6.680E-09 -17.149459 2.214E-10 5.29 24 7.487E-08 4.459E-09 -17.149459 -3.550E-10 5.29 25 7.451E-08 4.883E-09 -17.149459 2.177E-10 5.29 26 7.358E-08 4.759E-09 -17.149459 -1.734E-10 5.29 27 7.283E-08 5.035E-09 -17.149459 1.272E-10 5.30 28 6.911E-08 6.333E-09 -17.149459 3.629E-11 5.29 29 6.395E-08 3.786E-09 -17.149459 -2.800E-10 5.29 30 6.359E-08 4.129E-09 -17.149459 8.335E-11 5.29 31 6.244E-08 4.277E-09 -17.149459 -5.022E-10 5.30 32 6.348E-08 6.082E-09 -17.149459 1.203E-10 5.29 ODIIS| Insufficient progress; reset! 33 7.098E-08 1.020E-08 -17.149459 3.216E-10 5.22 34 1.116E-07 5.778E-09 -17.149459 -1.617E-10 5.23 35 1.513E-07 4.436E-09 -17.149459 3.030E-10 5.25 36 3.208E-08 3.425E-09 -17.149459 2.218E-10 5.27 37 2.257E-08 2.900E-09 -17.149459 -1.599E-10 5.29 38 1.993E-08 2.583E-09 -17.149459 -6.085E-10 5.37 39 1.885E-08 2.062E-09 -17.149459 2.145E-11 5.37 40 1.582E-08 2.809E-09 -17.149459 1.615E-10 5.37 41 6.279E-08 7.238E-09 -17.149459 1.378E-10 5.38 42 1.288E-08 2.115E-09 -17.149459 -2.463E-10 5.37 43 1.233E-08 1.422E-09 -17.149459 1.183E-11 5.38 44 1.141E-08 1.742E-09 -17.149459 2.638E-10 5.37 45 1.116E-08 1.571E-09 -17.149459 9.003E-11 5.37 46 1.077E-08 1.123E-09 -17.149459 5.863E-11 5.37 47 1.046E-08 1.069E-09 -17.149459 -2.185E-11 5.37 48 1.045E-08 9.421E-10 -17.149459 5.471E-13 5.37 49 1.007E-08 9.737E-10 -17.149459 3.412E-11 5.37 50 1.017E-08 1.014E-09 -17.149459 1.222E-10 5.37 51 1.020E-08 9.218E-10 -17.149459 6.839E-12 5.37 52 1.029E-08 8.381E-10 -17.149459 2.508E-11 5.38 53 1.034E-08 7.849E-10 -17.149459 -8.882E-12 5.37 54 9.999E-09 9.631E-10 -17.149459 -1.235E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9238 12.0515 12.5875 2.846E-04 -3.255E-04 7.744E-06 2 H 13.9425 13.5779 12.4003 2.453E-04 2.105E-04 -3.672E-05 3 H 11.1885 12.6763 12.6378 -5.371E-04 1.224E-04 2.532E-05 **************************************************************** *** TOTAL STEP NR. 3393 GEOMETRY STEP NR. 116 *** *** GNMAX= 5.371374E-04 [4.59E-02] ETOT= -17.149459 *** *** GNORM= 2.575539E-04 DETOT= -1.631E-08 *** *** CNSTR= 0.000000E+00 TCPU= 286.73 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149459 TO -17.149459 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0976562 PREDICTED STEP SIZE: 0.0315607 PERFORMED STEP SIZE: 0.0315607 1 1.392E-03 4.348E-04 -17.145775 3.684E-03 5.21 2 1.255E-03 1.255E-04 -17.149112 -3.337E-03 5.23 3 3.156E-04 7.029E-05 -17.149373 -2.609E-04 5.26 4 3.693E-04 2.695E-05 -17.149443 -7.015E-05 5.27 5 1.795E-04 9.846E-06 -17.149456 -1.368E-05 5.29 6 9.396E-05 3.636E-06 -17.149459 -2.456E-06 5.29 7 5.509E-05 2.044E-06 -17.149459 -4.904E-07 5.29 8 3.281E-05 1.452E-06 -17.149460 -1.678E-07 5.29 9 2.358E-05 9.071E-07 -17.149460 -8.355E-08 5.29 10 1.905E-05 5.607E-07 -17.149460 -4.826E-08 5.30 11 8.901E-06 3.116E-07 -17.149460 -1.592E-08 5.29 12 3.856E-06 1.838E-07 -17.149460 -3.835E-09 5.29 13 1.584E-06 1.009E-07 -17.149460 -1.148E-09 5.30 14 9.763E-07 5.793E-08 -17.149460 -5.266E-10 5.29 15 3.656E-07 3.717E-08 -17.149460 1.842E-10 5.30 16 1.627E-07 2.442E-08 -17.149460 4.100E-11 5.29 17 1.512E-07 1.702E-08 -17.149460 -1.397E-10 5.29 18 1.519E-07 1.824E-08 -17.149460 -4.603E-10 5.30 19 1.522E-07 2.089E-08 -17.149460 4.530E-11 5.29 20 1.577E-07 2.071E-08 -17.149460 1.604E-10 5.29 21 1.642E-07 2.071E-08 -17.149460 -1.356E-11 5.29 22 1.513E-07 1.568E-08 -17.149460 -2.418E-10 5.30 23 1.465E-07 1.471E-08 -17.149460 4.250E-10 5.29 24 1.387E-07 1.306E-08 -17.149460 -3.201E-10 5.29 25 1.319E-07 1.219E-08 -17.149460 1.546E-10 5.29 26 1.230E-07 1.069E-08 -17.149460 -2.367E-10 5.29 27 1.122E-07 8.976E-09 -17.149460 7.460E-10 5.29 28 1.010E-07 7.336E-09 -17.149460 -6.827E-10 5.29 29 9.371E-08 6.600E-09 -17.149460 7.420E-10 5.30 30 8.614E-08 5.834E-09 -17.149460 -6.410E-10 5.28 31 7.825E-08 5.168E-09 -17.149460 5.937E-10 5.29 32 7.171E-08 4.666E-09 -17.149460 -6.970E-11 5.29 33 6.417E-08 4.150E-09 -17.149460 -7.277E-10 5.30 34 5.930E-08 3.963E-09 -17.149460 -2.856E-11 5.30 35 5.333E-08 3.866E-09 -17.149460 6.530E-10 5.29 36 4.918E-08 3.406E-09 -17.149460 4.636E-11 5.29 37 4.559E-08 3.191E-09 -17.149460 1.803E-11 5.29 38 4.152E-08 2.721E-09 -17.149460 -3.321E-10 5.29 39 3.705E-08 2.600E-09 -17.149460 -3.208E-10 5.30 40 3.414E-08 2.432E-09 -17.149460 2.572E-10 5.29 41 3.360E-08 2.118E-09 -17.149460 -1.716E-10 5.29 42 2.950E-08 2.524E-09 -17.149460 6.595E-10 5.29 43 2.941E-08 1.989E-09 -17.149460 -3.973E-10 5.37 44 2.300E-08 2.526E-09 -17.149460 2.419E-10 5.38 45 2.375E-08 1.525E-09 -17.149460 -4.784E-11 5.37 46 2.144E-08 2.021E-09 -17.149460 -8.992E-11 5.37 47 1.977E-08 2.158E-09 -17.149460 2.746E-10 5.38 48 1.642E-08 2.177E-09 -17.149460 -3.068E-10 5.37 49 1.844E-08 1.671E-09 -17.149460 3.072E-10 5.37 50 1.493E-08 1.740E-09 -17.149460 -3.229E-10 5.37 51 1.418E-08 1.680E-09 -17.149460 5.882E-11 5.37 52 1.441E-08 1.366E-09 -17.149460 -2.808E-11 5.38 53 1.374E-08 1.629E-09 -17.149460 1.243E-10 5.37 54 1.223E-08 1.152E-09 -17.149460 -2.576E-11 5.37 55 1.084E-08 1.588E-09 -17.149460 2.475E-10 5.37 56 1.022E-08 1.260E-09 -17.149460 -2.050E-10 5.37 57 9.281E-09 1.139E-09 -17.149460 3.353E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9310 12.0447 12.5881 -4.096E-05 -8.571E-05 1.497E-05 2 H 13.9601 13.5646 12.4097 8.515E-05 7.331E-05 -1.390E-05 3 H 11.2004 12.6803 12.6248 -4.672E-05 7.894E-06 4.458E-06 **************************************************************** *** TOTAL STEP NR. 3450 GEOMETRY STEP NR. 117 *** *** GNMAX= 8.571447E-05 [1.76E-02] ETOT= -17.149460 *** *** GNORM= 5.199450E-05 DETOT= -3.085E-07 *** *** CNSTR= 0.000000E+00 TCPU= 302.68 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149459 TO -17.149460 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1953125 PREDICTED STEP SIZE: 0.0070245 PERFORMED STEP SIZE: 0.0070245 1 3.700E-04 1.145E-04 -17.149222 2.373E-04 5.22 2 2.682E-04 3.317E-05 -17.149438 -2.156E-04 5.23 3 5.949E-05 1.819E-05 -17.149454 -1.601E-05 5.25 4 7.053E-05 6.185E-06 -17.149459 -4.809E-06 5.28 5 2.873E-05 2.302E-06 -17.149460 -7.443E-07 5.29 6 1.547E-05 9.251E-07 -17.149460 -1.328E-07 5.29 7 6.990E-06 5.037E-07 -17.149460 -2.661E-08 5.29 8 6.602E-06 2.881E-07 -17.149460 -7.917E-09 5.29 9 3.930E-06 1.697E-07 -17.149460 -2.545E-09 5.30 10 3.207E-06 9.698E-08 -17.149460 -6.798E-10 5.29 11 2.076E-06 5.977E-08 -17.149460 -4.502E-10 5.30 12 1.179E-06 4.028E-08 -17.149460 -1.851E-10 5.29 13 6.616E-07 2.519E-08 -17.149460 -3.219E-10 5.29 14 4.324E-07 1.413E-08 -17.149460 1.488E-11 5.30 15 1.772E-07 8.261E-09 -17.149460 2.650E-10 5.29 16 2.918E-08 5.111E-09 -17.149460 -7.471E-10 5.29 17 2.174E-07 5.179E-08 -17.149460 1.116E-11 5.37 18 2.887E-07 2.539E-08 -17.149460 2.045E-10 5.37 19 7.038E-07 3.255E-08 -17.149460 1.231E-10 5.37 20 6.764E-08 2.430E-09 -17.149460 1.331E-10 5.38 21 2.989E-08 2.398E-09 -17.149460 1.428E-10 5.37 22 2.055E-08 1.726E-09 -17.149460 -4.604E-10 5.38 23 1.665E-08 1.557E-09 -17.149460 1.579E-11 5.37 24 1.508E-08 1.632E-09 -17.149460 2.538E-10 5.37 25 1.484E-08 1.485E-09 -17.149460 1.057E-10 5.38 26 1.499E-08 1.304E-09 -17.149460 -1.923E-10 5.37 27 1.447E-08 1.327E-09 -17.149460 8.347E-11 5.37 28 1.276E-08 1.178E-09 -17.149460 8.276E-11 5.38 29 1.267E-08 1.178E-09 -17.149460 7.885E-11 5.37 30 1.299E-08 1.125E-09 -17.149460 3.790E-11 5.38 31 1.296E-08 1.100E-09 -17.149460 1.975E-11 5.37 32 1.312E-08 1.018E-09 -17.149460 -4.805E-11 5.38 33 1.302E-08 1.076E-09 -17.149460 4.438E-11 5.37 34 1.313E-08 1.011E-09 -17.149460 1.569E-11 5.37 35 1.340E-08 1.088E-09 -17.149460 1.564E-10 5.38 ODIIS| Insufficient progress; reset! 36 1.344E-08 9.801E-10 -17.149460 -2.411E-11 5.29 37 1.151E-08 2.092E-09 -17.149460 -7.461E-11 5.31 38 1.058E-08 1.518E-09 -17.149460 -3.269E-10 5.34 39 6.381E-09 1.449E-09 -17.149460 7.328E-11 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9337 12.0453 12.5880 -6.926E-05 -1.703E-04 2.196E-05 2 H 13.9585 13.5683 12.4081 1.416E-04 1.527E-04 -2.403E-05 3 H 11.2013 12.6761 12.6271 -7.293E-05 1.426E-05 5.627E-06 **************************************************************** *** TOTAL STEP NR. 3489 GEOMETRY STEP NR. 118 *** *** GNMAX= 1.703166E-04 [4.16E-03] ETOT= -17.149460 *** *** GNORM= 9.649055E-05 DETOT= -6.775E-08 *** *** CNSTR= 0.000000E+00 TCPU= 207.90 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149460 TO -17.149460 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3906250 PREDICTED STEP SIZE: 0.0269631 PERFORMED STEP SIZE: 0.0269631 1 6.563E-04 2.207E-04 -17.148486 9.740E-04 5.22 2 5.189E-04 6.076E-05 -17.149378 -8.917E-04 5.23 3 1.841E-04 3.105E-05 -17.149439 -6.175E-05 5.26 4 1.689E-04 1.102E-05 -17.149456 -1.665E-05 5.27 5 7.615E-05 4.589E-06 -17.149459 -2.899E-06 5.28 6 4.221E-05 2.373E-06 -17.149459 -6.795E-07 5.29 7 2.576E-05 1.535E-06 -17.149460 -2.406E-07 5.29 8 1.962E-05 1.024E-06 -17.149460 -1.167E-07 5.30 9 1.712E-05 6.024E-07 -17.149460 -5.791E-08 5.29 10 1.126E-05 3.492E-07 -17.149460 -2.035E-08 5.30 11 5.670E-06 2.049E-07 -17.149460 -4.187E-09 5.30 12 2.665E-06 1.239E-07 -17.149460 -1.212E-09 5.29 13 1.575E-06 7.016E-08 -17.149460 -9.375E-10 5.29 14 1.056E-06 4.251E-08 -17.149460 4.433E-10 5.30 15 3.759E-07 2.727E-08 -17.149460 3.940E-12 5.29 16 1.767E-07 1.874E-08 -17.149460 -3.233E-10 5.29 17 1.776E-07 2.038E-08 -17.149460 3.307E-10 5.30 18 1.799E-07 2.006E-08 -17.149460 -2.645E-10 5.29 19 1.912E-07 2.375E-08 -17.149460 -1.529E-10 5.29 20 2.724E-07 4.576E-08 -17.149460 1.112E-10 5.29 21 1.757E-07 1.790E-08 -17.149460 2.182E-10 5.29 22 1.300E-07 7.988E-09 -17.149460 1.829E-10 5.29 23 1.072E-07 4.632E-09 -17.149460 -1.895E-11 5.29 24 1.104E-07 5.441E-09 -17.149460 -3.961E-10 5.29 25 1.436E-07 1.315E-08 -17.149460 -7.542E-11 5.29 26 4.307E-08 8.543E-09 -17.149460 -2.940E-10 5.29 27 4.902E-08 2.664E-09 -17.149460 1.804E-10 5.30 28 3.383E-08 2.336E-09 -17.149460 1.020E-10 5.30 29 2.848E-08 1.836E-09 -17.149460 2.016E-10 5.29 30 2.397E-08 1.496E-09 -17.149460 -6.133E-11 5.37 31 2.294E-08 1.233E-09 -17.149460 4.827E-11 5.37 32 2.252E-08 1.257E-09 -17.149460 6.153E-11 5.38 33 2.137E-08 1.192E-09 -17.149460 5.652E-11 5.37 34 2.048E-08 1.144E-09 -17.149460 -1.227E-10 5.38 35 1.953E-08 1.080E-09 -17.149460 -3.910E-11 5.37 36 1.662E-08 1.176E-09 -17.149460 -9.436E-11 5.38 37 1.263E-08 1.188E-09 -17.149460 -2.166E-11 5.37 38 1.046E-08 1.235E-09 -17.149460 -1.823E-11 5.37 39 7.730E-09 1.334E-09 -17.149460 1.030E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9347 12.0496 12.5871 -4.936E-05 -3.066E-04 2.168E-05 2 H 13.9449 13.5818 12.4001 2.312E-04 2.715E-04 -4.178E-05 3 H 11.1969 12.6652 12.6387 -1.815E-04 3.952E-05 1.146E-05 **************************************************************** *** TOTAL STEP NR. 3528 GEOMETRY STEP NR. 119 *** *** GNMAX= 3.066073E-04 [1.36E-02] ETOT= -17.149460 *** *** GNORM= 1.701121E-04 DETOT= -1.463E-07 *** *** CNSTR= 0.000000E+00 TCPU= 207.04 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149460 TO -17.149460 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0087024 PERFORMED STEP SIZE: 0.0087024 1 4.001E-04 1.224E-04 -17.149188 2.721E-04 5.22 2 2.813E-04 3.526E-05 -17.149435 -2.476E-04 5.24 3 6.673E-05 1.908E-05 -17.149454 -1.818E-05 5.26 4 7.489E-05 6.349E-06 -17.149459 -5.425E-06 5.27 5 3.091E-05 2.431E-06 -17.149460 -8.112E-07 5.29 6 1.372E-05 1.025E-06 -17.149460 -1.541E-07 5.29 7 6.558E-06 5.787E-07 -17.149460 -3.344E-08 5.29 8 5.769E-06 3.375E-07 -17.149460 -1.171E-08 5.29 9 3.717E-06 2.032E-07 -17.149460 -3.322E-09 5.30 10 3.139E-06 1.181E-07 -17.149460 -2.016E-09 5.29 11 2.128E-06 7.382E-08 -17.149460 -9.748E-10 5.29 12 1.123E-06 4.922E-08 -17.149460 1.312E-10 5.29 13 4.859E-07 2.921E-08 -17.149460 1.631E-10 5.30 14 1.787E-07 1.793E-08 -17.149460 -5.606E-10 5.29 15 2.217E-07 2.854E-08 -17.149460 -4.567E-11 5.29 16 3.074E-07 4.225E-08 -17.149460 2.009E-10 5.30 17 4.588E-08 4.090E-09 -17.149460 1.894E-10 5.28 18 4.796E-08 2.794E-09 -17.149460 -7.959E-11 5.30 19 4.317E-08 2.776E-09 -17.149460 -7.238E-11 5.29 20 4.125E-08 2.153E-09 -17.149460 2.577E-10 5.29 21 3.302E-08 2.547E-09 -17.149460 5.132E-11 5.29 22 3.016E-08 2.160E-09 -17.149460 -2.509E-10 5.29 23 2.870E-08 2.242E-09 -17.149460 3.345E-11 5.30 24 2.846E-08 1.568E-09 -17.149460 -5.793E-11 5.37 25 2.684E-08 1.469E-09 -17.149460 -4.808E-11 5.37 26 2.292E-08 1.872E-09 -17.149460 -9.663E-13 5.37 27 2.175E-08 1.699E-09 -17.149460 -1.210E-10 5.38 28 1.976E-08 1.929E-09 -17.149460 3.893E-10 5.37 29 1.853E-08 1.438E-09 -17.149460 -3.046E-10 5.38 30 1.600E-08 1.613E-09 -17.149460 4.893E-11 5.48 31 1.504E-08 1.188E-09 -17.149460 -1.774E-10 5.38 32 1.420E-08 1.068E-09 -17.149460 -6.439E-11 5.38 33 1.177E-08 1.380E-09 -17.149460 4.080E-10 5.37 34 1.074E-08 1.139E-09 -17.149460 -3.294E-11 5.37 35 1.114E-08 1.246E-09 -17.149460 1.415E-10 5.37 36 1.162E-08 1.183E-09 -17.149460 -9.659E-11 5.38 37 1.135E-08 1.360E-09 -17.149460 4.653E-11 5.37 ODIIS| Insufficient progress; reset! 38 1.068E-08 1.436E-09 -17.149460 -1.312E-10 5.29 39 1.018E-08 1.689E-09 -17.149460 1.563E-11 5.32 40 6.875E-09 1.210E-09 -17.149460 -2.560E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9376 12.0501 12.5868 -6.842E-05 -2.717E-04 1.554E-05 2 H 13.9421 13.5857 12.3981 2.060E-04 2.476E-04 -3.922E-05 3 H 11.1979 12.6597 12.6417 -1.351E-04 2.951E-05 1.007E-05 **************************************************************** *** TOTAL STEP NR. 3568 GEOMETRY STEP NR. 120 *** *** GNMAX= 2.717244E-04 [5.53E-03] ETOT= -17.149460 *** *** GNORM= 1.502659E-04 DETOT= -1.423E-07 *** *** CNSTR= 0.000000E+00 TCPU= 212.84 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149460 TO -17.149460 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0414331 PERFORMED STEP SIZE: 0.0414331 1 8.869E-04 2.918E-04 -17.147732 1.728E-03 5.22 2 5.678E-04 7.812E-05 -17.149321 -1.590E-03 5.23 3 3.289E-04 3.697E-05 -17.149427 -1.056E-04 5.25 4 2.480E-04 1.287E-05 -17.149454 -2.680E-05 5.27 5 7.330E-05 6.113E-06 -17.149458 -4.435E-06 5.29 6 3.458E-05 3.391E-06 -17.149460 -1.332E-06 5.29 7 1.708E-05 2.214E-06 -17.149460 -5.088E-07 5.29 8 1.647E-05 1.384E-06 -17.149460 -2.613E-07 5.29 9 1.590E-05 7.624E-07 -17.149461 -1.021E-07 5.30 10 1.183E-05 4.362E-07 -17.149461 -2.593E-08 5.29 11 6.834E-06 2.651E-07 -17.149461 -5.981E-09 5.29 12 3.830E-06 1.628E-07 -17.149461 -1.900E-09 5.29 13 2.242E-06 9.419E-08 -17.149461 -1.225E-09 5.29 14 1.370E-06 5.769E-08 -17.149461 5.093E-11 5.30 15 4.934E-07 3.745E-08 -17.149461 -4.141E-10 5.29 16 2.869E-07 2.431E-08 -17.149461 -1.161E-10 5.29 17 1.860E-05 1.300E-06 -17.149460 1.459E-07 5.30 18 1.011E-07 8.404E-09 -17.149461 -1.458E-07 5.29 19 4.829E-08 3.867E-09 -17.149461 -1.925E-10 5.29 20 1.762E-07 1.494E-08 -17.149461 4.272E-10 5.30 21 9.177E-08 9.186E-09 -17.149461 -4.051E-10 5.29 22 3.200E-08 3.099E-09 -17.149461 -9.513E-11 5.29 23 1.498E-08 2.633E-09 -17.149461 3.061E-10 5.29 24 1.354E-08 2.304E-09 -17.149461 -1.845E-10 5.37 25 9.543E-09 1.782E-09 -17.149461 3.621E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9428 12.0480 12.5866 -6.989E-05 -1.768E-04 7.315E-06 2 H 13.9223 13.5983 12.3889 1.295E-04 1.638E-04 -3.125E-05 3 H 11.1949 12.6313 12.6569 -5.348E-05 1.468E-05 8.180E-06 **************************************************************** *** TOTAL STEP NR. 3593 GEOMETRY STEP NR. 121 *** *** GNMAX= 1.768291E-04 [2.84E-02] ETOT= -17.149461 *** *** GNORM= 9.657448E-05 DETOT= -4.843E-07 *** *** CNSTR= 0.000000E+00 TCPU= 132.28 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149460 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0396026 PERFORMED STEP SIZE: 0.0396026 1 7.639E-04 2.333E-04 -17.148256 1.204E-03 5.21 2 4.791E-04 5.925E-05 -17.149369 -1.113E-03 5.23 3 2.957E-04 2.712E-05 -17.149439 -6.968E-05 5.26 4 2.051E-04 1.018E-05 -17.149456 -1.690E-05 5.27 5 6.721E-05 5.176E-06 -17.149459 -3.233E-06 5.29 6 2.740E-05 3.124E-06 -17.149460 -1.086E-06 5.29 7 1.439E-05 2.052E-06 -17.149460 -4.882E-07 5.29 8 1.153E-05 1.240E-06 -17.149461 -2.545E-07 5.29 9 9.751E-06 6.478E-07 -17.149461 -8.740E-08 5.29 10 7.171E-06 3.609E-07 -17.149461 -1.626E-08 5.29 11 4.093E-06 2.109E-07 -17.149461 -3.852E-09 5.29 12 2.911E-06 1.272E-07 -17.149461 -1.876E-09 5.29 13 1.693E-06 7.844E-08 -17.149461 -2.271E-10 5.30 14 9.565E-07 5.161E-08 -17.149461 -1.987E-10 5.29 15 5.926E-07 3.551E-08 -17.149461 1.344E-10 5.29 16 1.992E-07 2.341E-08 -17.149461 -2.371E-10 5.29 17 2.388E-07 1.314E-08 -17.149461 -2.256E-10 5.30 18 1.726E-07 3.079E-08 -17.149461 1.645E-10 5.29 19 5.444E-08 4.406E-09 -17.149461 -5.802E-11 5.29 20 3.936E-08 3.375E-09 -17.149461 -4.602E-10 5.29 21 2.404E-08 3.756E-09 -17.149461 2.974E-10 5.30 22 2.791E-08 5.777E-09 -17.149461 2.542E-10 5.37 23 3.520E-08 5.275E-09 -17.149461 1.603E-10 5.36 24 1.261E-08 2.122E-09 -17.149461 -5.995E-10 5.38 25 1.257E-08 1.620E-09 -17.149461 8.280E-11 5.37 26 1.084E-08 1.630E-09 -17.149461 1.564E-10 5.37 27 1.066E-08 1.114E-09 -17.149461 -4.360E-11 5.38 28 1.008E-08 1.002E-09 -17.149461 1.690E-10 5.37 29 1.001E-08 1.253E-09 -17.149461 -6.684E-11 5.37 30 9.981E-09 1.114E-09 -17.149461 -1.035E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9454 12.0454 12.5869 6.176E-05 -1.491E-04 2.515E-06 2 H 13.9018 13.6087 12.3802 1.013E-04 1.089E-04 -2.782E-05 3 H 11.1900 12.6045 12.6714 -1.553E-04 3.718E-05 1.575E-05 **************************************************************** *** TOTAL STEP NR. 3623 GEOMETRY STEP NR. 122 *** *** GNMAX= 1.553132E-04 [2.68E-02] ETOT= -17.149461 *** *** GNORM= 9.110017E-05 DETOT= -2.907E-07 *** *** CNSTR= 0.000000E+00 TCPU= 159.29 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0317569 PERFORMED STEP SIZE: 0.0317569 1 9.641E-04 3.429E-04 -17.147172 2.289E-03 5.21 2 9.464E-04 9.765E-05 -17.149253 -2.081E-03 5.23 3 2.584E-04 5.331E-05 -17.149408 -1.553E-04 5.25 4 2.799E-04 1.913E-05 -17.149451 -4.313E-05 5.28 5 8.719E-05 7.170E-06 -17.149459 -7.510E-06 5.29 6 3.970E-05 2.998E-06 -17.149460 -1.412E-06 5.29 7 1.604E-05 1.780E-06 -17.149461 -3.394E-07 5.29 8 1.096E-05 1.206E-06 -17.149461 -1.285E-07 5.29 9 1.012E-05 7.199E-07 -17.149461 -6.571E-08 5.29 10 9.216E-06 4.029E-07 -17.149461 -2.902E-08 5.29 11 5.686E-06 2.197E-07 -17.149461 -6.482E-09 5.29 12 2.817E-06 1.308E-07 -17.149461 -1.768E-09 5.29 13 2.012E-06 7.081E-08 -17.149461 -2.915E-10 5.30 14 1.192E-06 4.098E-08 -17.149461 -2.858E-10 5.29 15 6.047E-07 2.701E-08 -17.149461 -1.157E-10 5.30 16 2.607E-07 1.875E-08 -17.149461 -2.137E-11 5.29 17 2.469E-07 1.283E-08 -17.149461 2.246E-10 5.28 18 8.922E-08 8.585E-09 -17.149461 -5.307E-10 5.31 19 6.985E-08 5.472E-09 -17.149461 6.173E-10 5.30 20 3.713E-08 3.499E-09 -17.149461 2.222E-10 5.29 21 2.974E-08 2.660E-09 -17.149461 -4.570E-10 5.30 22 1.930E-08 3.920E-09 -17.149461 1.433E-10 5.36 23 1.621E-08 3.403E-09 -17.149461 -6.269E-11 5.38 24 1.683E-08 3.508E-09 -17.149461 -7.254E-11 5.37 25 1.533E-08 3.237E-09 -17.149461 -1.246E-10 5.37 26 1.373E-08 2.171E-09 -17.149461 -7.085E-11 5.38 27 2.948E-08 6.136E-09 -17.149461 -9.594E-11 5.37 28 1.026E-08 2.099E-09 -17.149461 -2.020E-11 5.37 29 6.947E-09 1.447E-09 -17.149461 2.433E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9502 12.0399 12.5887 6.311E-07 3.270E-04 -1.080E-05 2 H 13.8875 13.6126 12.3756 -2.001E-04 -3.078E-04 3.082E-05 3 H 11.1899 12.5793 12.6802 2.095E-04 -3.169E-05 -5.589E-06 **************************************************************** *** TOTAL STEP NR. 3652 GEOMETRY STEP NR. 123 *** *** GNMAX= 3.270055E-04 [2.52E-02] ETOT= -17.149461 *** *** GNORM= 1.787843E-04 DETOT= -1.146E-09 *** *** CNSTR= 0.000000E+00 TCPU= 153.94 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0924885 PERFORMED STEP SIZE: 0.0924885 1 1.808E-03 5.336E-04 -17.142998 6.463E-03 5.21 2 1.194E-03 1.349E-04 -17.148953 -5.955E-03 5.24 3 6.616E-04 6.440E-05 -17.149334 -3.811E-04 5.25 4 4.583E-04 2.446E-05 -17.149430 -9.581E-05 5.27 5 1.593E-04 1.220E-05 -17.149449 -1.874E-05 5.29 6 6.873E-05 7.425E-06 -17.149455 -6.108E-06 5.29 7 3.684E-05 4.894E-06 -17.149458 -2.813E-06 5.29 8 2.455E-05 2.970E-06 -17.149459 -1.472E-06 5.30 9 2.414E-05 1.525E-06 -17.149460 -5.067E-07 5.29 10 1.722E-05 8.398E-07 -17.149460 -9.039E-08 5.29 11 1.024E-05 4.828E-07 -17.149460 -2.103E-08 5.29 12 7.593E-06 2.917E-07 -17.149460 -6.789E-09 5.29 13 4.470E-06 1.809E-07 -17.149460 -3.043E-09 5.30 14 2.652E-06 1.208E-07 -17.149460 -1.418E-09 5.29 15 1.454E-06 8.325E-08 -17.149460 -1.085E-09 5.29 16 1.262E-06 5.548E-08 -17.149460 -9.586E-11 5.29 17 1.096E-06 3.420E-08 -17.149460 -7.799E-10 5.29 18 8.189E-07 2.210E-08 -17.149460 3.080E-10 5.29 19 2.709E-07 1.469E-08 -17.149460 -4.964E-10 5.29 20 1.014E-07 1.016E-08 -17.149460 -9.351E-11 5.30 21 3.102E-07 3.845E-08 -17.149460 7.094E-10 5.29 22 1.407E-07 2.018E-08 -17.149460 1.625E-10 5.30 23 1.339E-07 1.433E-08 -17.149460 -4.449E-10 5.29 24 6.810E-08 5.619E-09 -17.149460 -1.936E-12 5.30 25 4.457E-08 4.030E-09 -17.149460 1.486E-10 5.29 26 4.175E-08 3.035E-09 -17.149460 -8.628E-11 5.29 27 4.708E-08 5.131E-09 -17.149460 -3.006E-10 5.30 28 2.302E-07 3.117E-08 -17.149460 9.973E-11 5.29 29 3.369E-07 4.527E-08 -17.149460 4.198E-10 5.29 30 9.182E-08 1.771E-08 -17.149460 -4.172E-10 5.29 31 2.264E-08 2.756E-09 -17.149460 1.983E-10 5.30 32 2.199E-08 1.995E-09 -17.149460 -3.190E-12 5.37 33 1.882E-08 1.754E-09 -17.149460 2.760E-10 5.38 34 1.683E-08 1.520E-09 -17.149460 -4.125E-10 5.37 35 1.601E-08 1.244E-09 -17.149460 2.044E-11 5.37 36 1.582E-08 1.281E-09 -17.149460 1.279E-13 5.38 37 1.517E-08 1.320E-09 -17.149460 -5.237E-11 5.37 38 1.526E-08 1.166E-09 -17.149460 -1.591E-11 5.40 39 1.355E-08 1.563E-09 -17.149460 -7.421E-11 5.37 40 1.324E-08 1.563E-09 -17.149460 1.965E-12 5.37 41 1.283E-08 1.619E-09 -17.149460 9.978E-11 5.38 42 1.336E-08 1.816E-09 -17.149460 -6.979E-11 5.37 43 1.336E-08 2.007E-09 -17.149460 -8.843E-11 5.37 ODIIS| Insufficient progress; reset! 44 1.212E-08 1.536E-09 -17.149460 5.176E-11 5.30 45 8.941E-09 1.847E-09 -17.149460 6.738E-10 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9547 12.0332 12.5901 4.372E-04 -6.883E-04 6.158E-05 2 H 13.8385 13.6360 12.3554 3.560E-04 5.077E-04 -9.846E-05 3 H 11.1780 12.5172 12.7139 -7.822E-04 1.587E-04 7.156E-05 **************************************************************** *** TOTAL STEP NR. 3697 GEOMETRY STEP NR. 124 *** *** GNMAX= 7.821988E-04 [6.21E-02] ETOT= -17.149460 *** *** GNORM= 4.352594E-04 DETOT= 8.283E-07 *** *** CNSTR= 0.000000E+00 TCPU= 239.00 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149461 TO -17.149460 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0462443 PREDICTED STEP SIZE: 0.0924885 PERFORMED STEP SIZE: 0.0462443 INVERTING L-BFGS DIRECTION 1 8.957E-04 2.667E-04 -17.147853 1.607E-03 5.22 2 5.069E-04 6.718E-05 -17.149340 -1.486E-03 5.23 3 3.158E-04 3.051E-05 -17.149431 -9.185E-05 5.25 4 2.150E-04 1.170E-05 -17.149453 -2.200E-05 5.27 5 7.450E-05 5.941E-06 -17.149458 -4.407E-06 5.29 6 2.882E-05 3.638E-06 -17.149459 -1.463E-06 5.29 7 1.636E-05 2.389E-06 -17.149460 -6.751E-07 5.29 8 1.603E-05 1.436E-06 -17.149460 -3.481E-07 5.29 9 1.357E-05 7.438E-07 -17.149460 -1.185E-07 5.30 10 9.674E-06 4.101E-07 -17.149460 -2.284E-08 5.29 11 5.550E-06 2.382E-07 -17.149460 -5.217E-09 5.29 12 3.684E-06 1.434E-07 -17.149460 -1.309E-09 5.29 13 2.002E-06 8.981E-08 -17.149460 -7.866E-10 5.29 14 1.165E-06 6.009E-08 -17.149460 -6.222E-10 5.29 15 6.783E-07 4.154E-08 -17.149460 2.405E-10 5.29 16 2.604E-07 2.739E-08 -17.149460 -2.457E-10 5.29 17 2.634E-07 1.545E-08 -17.149460 -1.357E-10 5.30 18 1.793E-07 3.784E-08 -17.149460 7.341E-11 5.29 19 6.704E-08 4.984E-09 -17.149460 -3.485E-10 5.29 20 4.696E-08 3.630E-09 -17.149460 7.798E-11 5.29 21 4.101E-08 3.162E-09 -17.149460 -9.365E-11 5.30 22 6.602E-08 1.012E-08 -17.149460 3.878E-10 5.29 23 5.660E-08 6.177E-09 -17.149460 2.041E-10 5.29 24 7.759E-08 9.992E-09 -17.149460 -2.777E-10 5.29 25 1.341E-07 2.660E-08 -17.149460 1.666E-10 5.29 26 3.061E-08 2.921E-09 -17.149460 -3.359E-10 5.29 27 2.677E-08 2.355E-09 -17.149460 -9.101E-11 5.30 28 1.912E-08 2.340E-09 -17.149460 -5.703E-10 5.37 29 1.798E-08 3.160E-09 -17.149460 5.946E-10 5.37 30 1.328E-08 2.242E-09 -17.149460 2.790E-10 5.37 31 1.148E-08 2.082E-09 -17.149460 -1.171E-10 5.37 32 1.173E-08 1.888E-09 -17.149460 -1.279E-10 5.37 33 8.748E-09 1.647E-09 -17.149460 3.965E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9480 12.0432 12.5880 -3.188E-05 4.419E-04 -2.838E-05 2 H 13.9119 13.6009 12.3857 -2.597E-04 -3.881E-04 4.208E-05 3 H 11.1959 12.6104 12.6633 3.007E-04 -6.072E-05 -9.568E-06 **************************************************************** *** TOTAL STEP NR. 3730 GEOMETRY STEP NR. 125 *** *** GNMAX= 4.419376E-04 [9.32E-02] ETOT= -17.149460 *** *** GNORM= 2.383310E-04 DETOT= -4.455E-07 *** *** CNSTR= 0.000000E+00 TCPU= 174.92 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149461 TO -17.149460 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0231221 PREDICTED STEP SIZE: 0.0462443 PERFORMED STEP SIZE: 0.0231221 INVERTING L-BFGS DIRECTION 1 4.486E-04 1.336E-04 -17.149058 4.029E-04 5.22 2 2.739E-04 3.361E-05 -17.149430 -3.728E-04 5.23 3 1.654E-04 1.557E-05 -17.149454 -2.327E-05 5.25 4 1.151E-04 5.933E-06 -17.149459 -5.657E-06 5.27 5 3.816E-05 3.013E-06 -17.149460 -1.120E-06 5.29 6 1.548E-05 1.836E-06 -17.149461 -3.761E-07 5.29 7 7.792E-06 1.206E-06 -17.149461 -1.732E-07 5.29 8 7.743E-06 7.283E-07 -17.149461 -8.853E-08 5.30 9 6.472E-06 3.755E-07 -17.149461 -3.048E-08 5.29 10 4.695E-06 2.069E-07 -17.149461 -5.899E-09 5.29 11 2.580E-06 1.196E-07 -17.149461 -3.325E-10 5.30 12 1.828E-06 7.223E-08 -17.149461 -4.880E-10 5.29 13 1.018E-06 4.497E-08 -17.149461 -9.213E-10 5.29 14 5.895E-07 3.013E-08 -17.149461 1.870E-10 5.28 15 1.935E-07 2.033E-08 -17.149461 -2.196E-10 5.30 16 1.364E-07 1.299E-08 -17.149461 -3.425E-10 5.29 17 1.311E-06 1.840E-07 -17.149461 2.800E-09 5.29 18 5.059E-08 3.641E-09 -17.149461 -2.002E-09 5.29 19 3.444E-08 2.928E-09 -17.149461 -2.305E-10 5.30 20 2.005E-08 3.248E-09 -17.149461 1.084E-10 5.28 21 1.595E-08 2.942E-09 -17.149461 -3.285E-10 5.38 22 1.572E-08 2.753E-09 -17.149461 2.222E-10 5.37 23 1.077E-08 2.020E-09 -17.149461 2.399E-10 5.37 24 9.185E-09 1.674E-09 -17.149461 -1.556E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9513 12.0382 12.5890 6.108E-05 1.698E-04 3.111E-06 2 H 13.8752 13.6184 12.3705 -1.134E-04 -1.867E-04 1.275E-05 3 H 11.1869 12.5638 12.6886 6.261E-05 1.907E-06 3.666E-06 **************************************************************** *** TOTAL STEP NR. 3754 GEOMETRY STEP NR. 126 *** *** GNMAX= 1.867017E-04 [4.66E-02] ETOT= -17.149461 *** *** GNORM= 9.681844E-05 DETOT= -5.944E-07 *** *** CNSTR= 0.000000E+00 TCPU= 127.14 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0289027 PREDICTED STEP SIZE: 0.1394375 PERFORMED STEP SIZE: 0.0289027 1 5.368E-04 1.533E-04 -17.148919 5.425E-04 5.21 2 2.653E-04 3.727E-05 -17.149422 -5.034E-04 5.23 3 2.230E-04 1.595E-05 -17.149452 -2.975E-05 5.26 4 1.364E-04 6.308E-06 -17.149459 -6.997E-06 5.27 5 4.354E-05 3.506E-06 -17.149460 -1.414E-06 5.30 6 1.872E-05 2.229E-06 -17.149461 -5.426E-07 5.29 7 1.435E-05 1.468E-06 -17.149461 -2.581E-07 5.29 8 1.405E-05 8.230E-07 -17.149461 -1.418E-07 5.29 9 1.137E-05 4.217E-07 -17.149461 -3.906E-08 5.29 10 7.368E-06 2.378E-07 -17.149461 -6.526E-09 5.30 11 4.045E-06 1.428E-07 -17.149461 -1.735E-09 5.29 12 2.740E-06 8.712E-08 -17.149461 -5.020E-10 5.29 13 1.503E-06 5.629E-08 -17.149461 -6.686E-10 5.29 14 7.623E-07 3.754E-08 -17.149461 2.492E-10 5.29 15 2.598E-07 2.498E-08 -17.149461 4.876E-11 5.29 16 1.801E-07 1.717E-08 -17.149461 -5.534E-10 5.29 17 1.801E-07 1.824E-08 -17.149461 6.295E-11 5.29 18 1.792E-07 1.761E-08 -17.149461 -5.418E-12 5.30 19 1.834E-07 1.948E-08 -17.149461 5.531E-10 5.29 20 1.873E-07 1.968E-08 -17.149461 -4.634E-10 5.29 21 1.691E-07 1.502E-08 -17.149461 -1.951E-10 5.29 22 1.597E-07 1.418E-08 -17.149461 3.863E-10 5.30 23 1.501E-07 1.245E-08 -17.149461 -1.175E-11 5.29 24 1.403E-07 1.173E-08 -17.149461 -2.570E-10 5.29 25 1.308E-07 1.140E-08 -17.149461 2.705E-10 5.29 26 1.175E-07 9.325E-09 -17.149461 -2.348E-10 5.29 27 1.084E-07 8.504E-09 -17.149461 -4.006E-11 5.30 28 9.870E-08 7.961E-09 -17.149461 -6.256E-11 5.29 29 8.880E-08 7.615E-09 -17.149461 3.430E-10 5.29 30 8.133E-08 6.644E-09 -17.149461 3.836E-10 5.29 31 7.311E-08 5.478E-09 -17.149461 -4.635E-10 5.29 32 6.665E-08 4.778E-09 -17.149461 -5.609E-10 5.29 33 6.018E-08 4.598E-09 -17.149461 4.189E-10 5.30 34 5.423E-08 4.242E-09 -17.149461 3.075E-10 5.29 35 5.020E-08 3.850E-09 -17.149461 -4.132E-10 5.28 36 4.402E-08 3.392E-09 -17.149461 3.982E-10 5.30 37 3.973E-08 3.021E-09 -17.149461 -3.444E-10 5.29 38 3.639E-08 2.909E-09 -17.149461 2.858E-10 5.29 39 3.277E-08 2.643E-09 -17.149461 -6.309E-10 5.29 40 2.815E-08 2.712E-09 -17.149461 3.669E-10 5.30 41 2.690E-08 2.312E-09 -17.149461 2.321E-10 5.37 42 2.502E-08 2.238E-09 -17.149461 -3.187E-10 5.37 43 2.038E-08 3.234E-09 -17.149461 -1.310E-10 5.38 44 2.059E-08 1.910E-09 -17.149461 -1.584E-10 5.36 45 1.972E-08 2.128E-09 -17.149461 -1.293E-10 5.38 46 1.819E-08 2.486E-09 -17.149461 1.093E-10 5.37 47 1.645E-08 2.187E-09 -17.149461 2.136E-10 5.37 48 1.594E-08 1.569E-09 -17.149461 -6.111E-11 5.37 49 1.476E-08 1.436E-09 -17.149461 9.079E-11 5.38 50 1.374E-08 1.578E-09 -17.149461 -1.193E-10 5.37 51 1.292E-08 1.404E-09 -17.149461 1.524E-10 5.37 52 1.200E-08 1.327E-09 -17.149461 7.297E-11 5.37 53 1.186E-08 1.273E-09 -17.149461 -2.246E-11 5.38 54 1.152E-08 1.235E-09 -17.149461 -4.546E-11 5.37 55 1.018E-08 1.440E-09 -17.149461 3.718E-10 5.38 56 1.045E-08 1.035E-09 -17.149461 1.892E-11 5.37 57 9.380E-09 1.063E-09 -17.149461 -1.336E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9529 12.0370 12.5896 1.663E-04 -4.095E-05 1.982E-05 2 H 13.8598 13.6266 12.3639 4.821E-06 -2.200E-05 -1.337E-05 3 H 11.1834 12.5450 12.6993 -1.602E-04 4.612E-05 2.018E-05 **************************************************************** *** TOTAL STEP NR. 3811 GEOMETRY STEP NR. 127 *** *** GNMAX= 1.663287E-04 [1.88E-02] ETOT= -17.149461 *** *** GNORM= 8.071063E-05 DETOT= -7.994E-08 *** *** CNSTR= 0.000000E+00 TCPU= 302.83 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0722567 PREDICTED STEP SIZE: 0.0109846 PERFORMED STEP SIZE: 0.0109846 1 5.080E-04 1.853E-04 -17.148808 6.533E-04 5.21 2 5.620E-04 5.392E-05 -17.149399 -5.909E-04 5.23 3 1.214E-04 3.062E-05 -17.149445 -4.648E-05 5.24 4 1.450E-04 1.161E-05 -17.149458 -1.302E-05 5.27 5 5.184E-05 4.001E-06 -17.149461 -2.472E-06 5.29 6 2.248E-05 1.334E-06 -17.149461 -3.774E-07 5.29 7 1.224E-05 6.486E-07 -17.149461 -5.537E-08 5.29 8 8.081E-06 4.169E-07 -17.149461 -1.385E-08 5.29 9 5.116E-06 2.497E-07 -17.149461 -5.498E-09 5.29 10 4.796E-06 1.468E-07 -17.149461 -2.760E-09 5.29 11 2.828E-06 7.943E-08 -17.149461 -1.899E-09 5.29 12 1.301E-06 4.638E-08 -17.149461 2.565E-10 5.30 13 4.446E-07 2.508E-08 -17.149461 -1.143E-10 5.29 14 1.540E-07 1.336E-08 -17.149461 1.180E-10 5.29 15 1.024E-07 6.634E-09 -17.149461 -2.508E-10 5.29 16 5.359E-07 7.291E-08 -17.149461 5.385E-10 5.29 17 4.589E-08 3.110E-09 -17.149461 9.415E-11 5.29 18 3.578E-08 2.519E-09 -17.149461 -2.949E-10 5.30 19 3.123E-08 2.146E-09 -17.149461 -1.779E-10 5.29 20 2.670E-08 2.100E-09 -17.149461 1.594E-10 5.29 21 2.635E-08 1.883E-09 -17.149461 -3.553E-11 5.38 22 2.774E-08 2.525E-09 -17.149461 1.552E-10 5.37 23 2.931E-08 2.924E-09 -17.149461 -2.897E-10 5.37 24 3.007E-08 3.771E-09 -17.149461 2.550E-11 5.37 25 2.782E-08 3.093E-09 -17.149461 4.567E-10 5.38 26 2.418E-08 2.037E-09 -17.149461 4.768E-12 5.37 27 2.363E-08 1.696E-09 -17.149461 -7.332E-10 5.36 28 2.306E-08 1.734E-09 -17.149461 -5.921E-11 5.37 29 2.281E-08 1.971E-09 -17.149461 2.293E-10 5.37 30 2.382E-08 1.887E-09 -17.149461 -2.043E-10 5.37 31 2.219E-08 2.128E-09 -17.149461 9.495E-11 5.38 ODIIS| Insufficient progress; reset! 32 2.073E-08 1.530E-09 -17.149461 -1.176E-10 5.29 33 1.128E-08 2.391E-09 -17.149461 8.166E-11 5.31 34 1.007E-08 1.546E-09 -17.149461 1.853E-10 5.33 35 8.990E-09 1.169E-09 -17.149461 -5.222E-11 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9506 12.0406 12.5891 7.389E-05 -9.159E-07 1.758E-05 2 H 13.8629 13.6271 12.3644 -5.051E-06 -3.171E-05 -1.126E-05 3 H 11.1829 12.5544 12.6974 -5.875E-05 2.115E-05 1.316E-05 **************************************************************** *** TOTAL STEP NR. 3846 GEOMETRY STEP NR. 128 *** *** GNMAX= 7.389222E-05 [9.39E-03] ETOT= -17.149461 *** *** GNORM= 3.496071E-05 DETOT= -4.498E-08 *** *** CNSTR= 0.000000E+00 TCPU= 186.00 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1445134 PREDICTED STEP SIZE: 0.0083863 PERFORMED STEP SIZE: 0.0083863 1 4.367E-04 1.555E-04 -17.149000 4.609E-04 5.21 2 4.655E-04 4.535E-05 -17.149417 -4.165E-04 5.23 3 9.267E-05 2.583E-05 -17.149450 -3.306E-05 5.26 4 1.100E-04 9.982E-06 -17.149459 -9.135E-06 5.27 5 4.939E-05 3.452E-06 -17.149461 -1.798E-06 5.29 6 2.621E-05 1.134E-06 -17.149461 -2.793E-07 5.29 7 1.436E-05 5.681E-07 -17.149461 -4.076E-08 5.29 8 8.289E-06 3.873E-07 -17.149461 -1.203E-08 5.30 9 5.370E-06 2.420E-07 -17.149461 -5.340E-09 5.29 10 4.772E-06 1.527E-07 -17.149461 -2.957E-09 5.28 11 2.540E-06 8.612E-08 -17.149461 -1.369E-09 5.29 12 1.073E-06 5.125E-08 -17.149461 -2.770E-10 5.29 13 4.039E-07 2.936E-08 -17.149461 -4.807E-10 5.29 14 3.375E-07 1.668E-08 -17.149461 1.964E-10 5.29 15 7.782E-08 1.007E-08 -17.149461 3.630E-10 5.30 16 6.245E-08 6.583E-09 -17.149461 -5.317E-10 5.29 17 8.595E-08 1.106E-08 -17.149461 2.842E-10 5.29 18 1.056E-07 1.279E-08 -17.149461 -2.808E-10 5.29 19 1.683E-07 3.268E-08 -17.149461 3.547E-10 5.29 20 1.106E-07 9.567E-09 -17.149461 -1.347E-10 5.29 21 3.500E-08 2.597E-09 -17.149461 -2.631E-10 5.30 22 2.181E-08 3.243E-09 -17.149461 3.507E-11 5.29 23 1.971E-08 2.308E-09 -17.149461 -3.011E-10 5.37 24 2.141E-08 1.903E-09 -17.149461 1.805E-10 5.37 25 1.804E-08 1.964E-09 -17.149461 -1.502E-11 5.38 26 1.600E-08 1.943E-09 -17.149461 -3.390E-10 5.37 27 1.750E-08 3.637E-09 -17.149461 5.849E-10 5.37 28 1.293E-08 1.917E-09 -17.149461 -7.688E-11 5.37 29 1.228E-08 1.539E-09 -17.149461 -5.253E-11 5.37 30 1.118E-08 1.579E-09 -17.149461 2.167E-10 5.37 31 1.025E-08 1.385E-09 -17.149461 9.668E-11 5.37 32 9.495E-09 1.135E-09 -17.149461 -1.879E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9484 12.0434 12.5886 1.595E-05 -5.041E-05 2.051E-05 2 H 13.8586 13.6311 12.3619 3.676E-05 3.183E-05 -2.116E-05 3 H 11.1804 12.5552 12.7006 -4.356E-05 1.170E-05 1.304E-05 **************************************************************** *** TOTAL STEP NR. 3878 GEOMETRY STEP NR. 129 *** *** GNMAX= 5.040509E-05 [4.31E-03] ETOT= -17.149461 *** *** GNORM= 3.024514E-05 DETOT= -2.603E-08 *** *** CNSTR= 0.000000E+00 TCPU= 169.95 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2890267 PREDICTED STEP SIZE: 0.0042714 PERFORMED STEP SIZE: 0.0042714 1 8.574E-05 3.064E-05 -17.149441 1.981E-05 5.22 2 7.322E-05 8.224E-06 -17.149460 -1.822E-05 5.23 3 2.831E-05 4.091E-06 -17.149461 -1.215E-06 5.26 4 2.445E-05 1.465E-06 -17.149461 -3.091E-07 5.27 5 1.238E-05 6.506E-07 -17.149461 -5.501E-08 5.29 6 6.419E-06 3.561E-07 -17.149461 -1.614E-08 5.29 7 4.620E-06 2.396E-07 -17.149461 -6.323E-09 5.29 8 3.383E-06 1.629E-07 -17.149461 -2.665E-09 5.29 9 2.822E-06 8.901E-08 -17.149461 -1.393E-09 5.29 10 1.588E-06 4.943E-08 -17.149461 -4.314E-10 5.29 11 7.277E-07 2.623E-08 -17.149461 -4.510E-10 5.30 12 3.991E-07 1.520E-08 -17.149461 3.135E-10 5.29 13 1.310E-07 9.167E-09 -17.149461 -2.391E-10 5.29 14 7.866E-08 6.180E-09 -17.149461 1.885E-10 5.30 15 5.548E-08 4.230E-09 -17.149461 1.226E-10 5.29 16 4.608E-08 3.304E-09 -17.149461 -4.158E-10 5.29 17 4.750E-08 3.721E-09 -17.149461 -3.946E-11 5.29 18 5.441E-08 6.501E-09 -17.149461 2.699E-10 5.30 19 5.800E-08 6.023E-09 -17.149461 3.575E-10 5.28 20 6.597E-08 5.441E-09 -17.149461 -2.176E-10 5.30 21 5.332E-08 4.187E-09 -17.149461 -3.515E-10 5.29 22 6.742E-08 6.847E-09 -17.149461 2.201E-10 5.29 23 1.105E-07 1.308E-08 -17.149461 3.359E-10 5.29 24 7.819E-08 9.529E-09 -17.149461 -2.368E-10 5.30 25 6.849E-08 8.388E-09 -17.149461 -7.640E-11 5.29 26 4.054E-08 2.970E-09 -17.149461 1.107E-10 5.29 27 3.421E-08 2.617E-09 -17.149461 1.336E-10 5.29 28 3.188E-08 2.310E-09 -17.149461 -4.793E-10 5.30 29 2.907E-08 2.042E-09 -17.149461 6.458E-11 5.29 30 2.591E-08 2.178E-09 -17.149461 -1.440E-10 5.38 31 2.442E-08 2.041E-09 -17.149461 4.376E-10 5.37 32 2.354E-08 1.679E-09 -17.149461 -6.233E-11 5.37 33 2.273E-08 1.983E-09 -17.149461 2.379E-10 5.38 34 2.187E-08 1.406E-09 -17.149461 1.283E-10 5.37 35 2.012E-08 1.649E-09 -17.149461 2.024E-11 5.37 36 1.859E-08 1.521E-09 -17.149461 -2.323E-10 5.37 37 1.826E-08 1.365E-09 -17.149461 -7.801E-11 5.38 38 1.734E-08 1.403E-09 -17.149461 -1.123E-12 5.37 39 1.608E-08 1.554E-09 -17.149461 6.166E-11 5.37 40 1.403E-08 1.333E-09 -17.149461 -2.518E-10 5.37 41 1.339E-08 1.815E-09 -17.149461 4.015E-11 5.37 42 1.354E-08 1.054E-09 -17.149461 -2.999E-11 5.37 43 1.152E-08 1.529E-09 -17.149461 -2.441E-12 5.37 44 1.048E-08 1.753E-09 -17.149461 2.181E-10 5.38 45 1.189E-08 1.795E-09 -17.149461 -2.371E-10 5.38 46 1.334E-08 2.281E-09 -17.149461 -2.989E-11 5.37 47 1.927E-08 2.740E-09 -17.149461 -5.029E-11 5.37 ODIIS| Insufficient progress; reset! 48 1.636E-08 2.268E-09 -17.149461 3.851E-12 5.29 49 1.897E-08 1.873E-09 -17.149461 -5.264E-11 5.31 50 7.611E-09 1.387E-09 -17.149461 1.511E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9482 12.0437 12.5881 3.727E-06 -5.930E-05 1.680E-05 2 H 13.8561 13.6326 12.3608 4.543E-05 4.412E-05 -2.334E-05 3 H 11.1797 12.5530 12.7023 -3.999E-05 8.902E-06 1.320E-05 **************************************************************** *** TOTAL STEP NR. 3928 GEOMETRY STEP NR. 130 *** *** GNMAX= 5.929799E-05 [2.52E-03] ETOT= -17.149461 *** *** GNORM= 3.369791E-05 DETOT= -1.535E-08 *** *** CNSTR= 0.000000E+00 TCPU= 265.95 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0138811 PERFORMED STEP SIZE: 0.0138811 1 2.594E-04 1.018E-04 -17.149248 2.137E-04 5.21 2 2.443E-04 2.751E-05 -17.149444 -1.965E-04 5.23 3 8.676E-05 1.347E-05 -17.149457 -1.305E-05 5.25 4 6.259E-05 4.608E-06 -17.149460 -3.357E-06 5.27 5 2.474E-05 2.066E-06 -17.149461 -5.403E-07 5.29 6 9.325E-06 1.113E-06 -17.149461 -1.539E-07 5.30 7 7.157E-06 7.432E-07 -17.149461 -5.845E-08 5.29 8 5.985E-06 4.956E-07 -17.149461 -2.885E-08 5.29 9 6.196E-06 2.632E-07 -17.149461 -1.258E-08 5.29 10 4.228E-06 1.436E-07 -17.149461 -2.936E-09 5.29 11 2.415E-06 7.727E-08 -17.149461 -1.065E-09 5.29 12 1.320E-06 4.541E-08 -17.149461 1.968E-10 5.29 13 4.396E-07 2.645E-08 -17.149461 -3.860E-10 5.29 14 2.540E-07 1.671E-08 -17.149461 4.613E-10 5.29 15 1.825E-07 1.073E-08 -17.149461 -4.632E-10 5.29 16 2.026E-07 1.239E-08 -17.149461 1.071E-10 5.29 17 2.156E-07 1.269E-08 -17.149461 3.229E-10 5.29 18 2.555E-07 1.455E-08 -17.149461 1.799E-10 5.29 19 2.826E-07 1.569E-08 -17.149461 -3.702E-10 5.29 20 2.201E-07 1.128E-08 -17.149461 -9.958E-11 5.29 21 2.156E-07 1.144E-08 -17.149461 -3.589E-11 5.29 22 2.221E-07 1.289E-08 -17.149461 2.126E-10 5.29 23 2.535E-07 1.366E-08 -17.149461 3.239E-10 5.30 24 2.673E-07 1.352E-08 -17.149461 -3.619E-10 5.29 25 2.246E-07 1.050E-08 -17.149461 -4.898E-11 5.29 26 2.081E-07 9.738E-09 -17.149461 2.266E-10 5.28 27 1.921E-07 8.879E-09 -17.149461 -3.088E-10 5.29 28 1.877E-07 8.476E-09 -17.149461 -2.900E-11 5.29 29 1.825E-07 8.580E-09 -17.149461 -2.601E-12 5.30 30 1.550E-07 7.217E-09 -17.149461 3.017E-10 5.29 31 1.359E-07 5.979E-09 -17.149461 -7.296E-10 5.30 32 1.217E-07 5.356E-09 -17.149461 8.346E-10 5.29 33 1.121E-07 4.887E-09 -17.149461 -3.182E-10 5.29 34 1.027E-07 4.459E-09 -17.149461 1.237E-10 5.28 35 9.491E-08 4.114E-09 -17.149461 -1.121E-10 5.29 36 8.457E-08 3.640E-09 -17.149461 1.568E-10 5.30 37 7.817E-08 3.444E-09 -17.149461 -8.258E-10 5.29 38 6.941E-08 3.156E-09 -17.149461 5.133E-10 5.29 39 6.393E-08 2.978E-09 -17.149461 -9.257E-11 5.30 40 5.599E-08 2.895E-09 -17.149461 -5.649E-11 5.29 41 5.142E-08 4.213E-09 -17.149461 5.828E-10 5.29 42 5.206E-08 2.845E-09 -17.149461 3.058E-10 5.29 43 4.877E-08 2.379E-09 -17.149461 -1.274E-09 5.29 44 4.679E-08 2.123E-09 -17.149461 3.079E-10 5.29 45 3.865E-08 3.143E-09 -17.149461 4.926E-10 5.29 46 4.221E-08 2.314E-09 -17.149461 7.385E-11 5.29 47 4.152E-08 1.991E-09 -17.149461 -2.333E-10 5.30 48 3.525E-08 3.286E-09 -17.149461 -2.000E-10 5.29 49 3.442E-08 1.987E-09 -17.149461 4.417E-11 5.29 50 3.309E-08 1.638E-09 -17.149461 2.173E-10 5.31 51 3.266E-08 1.171E-09 -17.149461 1.438E-10 5.29 52 2.933E-08 1.799E-09 -17.149461 -1.862E-10 5.29 53 2.890E-08 1.481E-09 -17.149461 2.074E-11 5.38 54 2.767E-08 1.493E-09 -17.149461 2.776E-10 5.37 55 2.671E-08 1.429E-09 -17.149461 -4.889E-11 5.37 56 2.347E-08 2.452E-09 -17.149461 -2.900E-10 5.37 57 2.385E-08 1.821E-09 -17.149461 4.222E-11 5.37 58 2.394E-08 1.435E-09 -17.149461 -3.433E-11 5.37 59 2.330E-08 1.591E-09 -17.149461 1.860E-10 5.37 60 2.290E-08 1.298E-09 -17.149461 1.630E-10 5.37 61 2.240E-08 1.379E-09 -17.149461 8.313E-11 5.37 62 2.165E-08 1.271E-09 -17.149461 -9.028E-11 5.37 63 2.164E-08 1.209E-09 -17.149461 -8.438E-11 5.37 64 1.948E-08 1.288E-09 -17.149461 -9.823E-12 5.37 65 1.739E-08 1.482E-09 -17.149461 -2.466E-10 5.37 66 1.557E-08 1.918E-09 -17.149461 5.086E-10 5.37 67 1.399E-08 1.153E-09 -17.149461 7.347E-11 5.38 68 1.311E-08 9.769E-10 -17.149461 -1.351E-10 5.37 69 1.260E-08 9.557E-10 -17.149461 1.250E-10 5.37 70 1.179E-08 8.961E-10 -17.149461 1.370E-11 5.38 71 1.150E-08 9.975E-10 -17.149461 -1.673E-10 5.37 72 1.136E-08 9.271E-10 -17.149461 -8.813E-11 5.37 73 1.022E-08 1.149E-09 -17.149461 -9.529E-11 5.37 74 9.356E-09 1.174E-09 -17.149461 -1.358E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9489 12.0429 12.5865 5.754E-07 -6.431E-05 -1.982E-06 2 H 13.8485 13.6365 12.3583 4.418E-05 4.801E-05 -2.438E-05 3 H 11.1784 12.5438 12.7071 -3.483E-05 9.609E-06 1.324E-05 **************************************************************** *** TOTAL STEP NR. 4002 GEOMETRY STEP NR. 131 *** *** GNMAX= 6.430979E-05 [9.25E-03] ETOT= -17.149461 *** *** GNORM= 3.411099E-05 DETOT= -4.121E-08 *** *** CNSTR= 0.000000E+00 TCPU= 393.16 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0178869 PERFORMED STEP SIZE: 0.0178869 1 3.252E-04 9.465E-05 -17.149242 2.196E-04 5.21 2 1.897E-04 2.275E-05 -17.149445 -2.035E-04 5.24 3 1.087E-04 1.029E-05 -17.149458 -1.237E-05 5.25 4 7.651E-05 4.137E-06 -17.149460 -2.784E-06 5.27 5 3.323E-05 2.214E-06 -17.149461 -6.193E-07 5.29 6 1.749E-05 1.409E-06 -17.149461 -2.230E-07 5.29 7 1.484E-05 9.071E-07 -17.149461 -1.104E-07 5.30 8 1.335E-05 5.226E-07 -17.149461 -5.072E-08 5.29 9 9.836E-06 2.582E-07 -17.149461 -1.547E-08 5.29 10 5.275E-06 1.407E-07 -17.149461 -2.817E-09 5.29 11 2.384E-06 7.813E-08 -17.149461 -4.494E-10 5.29 12 1.274E-06 4.487E-08 -17.149461 6.213E-10 5.29 13 4.313E-07 2.643E-08 -17.149461 -1.473E-10 5.29 14 1.857E-07 1.672E-08 -17.149461 1.961E-11 5.30 15 1.402E-07 1.096E-08 -17.149461 1.578E-10 5.29 16 1.133E-07 7.750E-09 -17.149461 -5.493E-10 5.29 17 1.104E-07 7.532E-09 -17.149461 1.770E-10 5.29 18 1.050E-07 7.041E-09 -17.149461 1.070E-11 5.29 19 1.015E-07 6.187E-09 -17.149461 -1.237E-10 5.29 20 1.035E-07 6.211E-09 -17.149461 3.906E-10 5.29 21 9.612E-08 5.349E-09 -17.149461 1.236E-10 5.30 22 8.929E-08 4.668E-09 -17.149461 -4.659E-10 5.29 23 8.450E-08 4.169E-09 -17.149461 4.438E-10 5.29 24 7.814E-08 3.843E-09 -17.149461 -1.703E-10 5.29 25 7.279E-08 3.666E-09 -17.149461 -2.618E-10 5.29 26 6.900E-08 3.462E-09 -17.149461 9.726E-11 5.30 27 6.381E-08 3.276E-09 -17.149461 -3.565E-10 5.29 28 6.044E-08 3.043E-09 -17.149461 3.653E-10 5.29 29 5.770E-08 2.929E-09 -17.149461 1.701E-10 5.30 30 5.365E-08 2.651E-09 -17.149461 6.267E-11 5.29 31 5.051E-08 2.520E-09 -17.149461 -3.378E-10 5.29 32 4.592E-08 2.496E-09 -17.149461 -3.009E-11 5.29 33 4.242E-08 2.243E-09 -17.149461 5.514E-11 5.30 34 4.189E-08 2.017E-09 -17.149461 7.347E-11 5.29 35 3.946E-08 2.080E-09 -17.149461 9.997E-12 5.30 36 3.881E-08 1.770E-09 -17.149461 -2.832E-10 5.29 37 3.518E-08 2.314E-09 -17.149461 -1.412E-10 5.29 38 3.129E-08 2.162E-09 -17.149461 2.737E-10 5.30 39 3.037E-08 1.645E-09 -17.149461 2.203E-11 5.29 40 2.927E-08 1.666E-09 -17.149461 -1.240E-10 5.29 41 2.599E-08 2.017E-09 -17.149461 5.430E-10 5.37 42 2.601E-08 1.253E-09 -17.149461 2.539E-11 5.37 43 2.470E-08 1.339E-09 -17.149461 8.711E-12 5.38 44 2.372E-08 1.301E-09 -17.149461 -4.637E-11 5.37 45 2.146E-08 1.708E-09 -17.149461 -3.082E-10 5.37 46 1.925E-08 1.743E-09 -17.149461 6.561E-11 5.37 47 1.850E-08 1.339E-09 -17.149461 8.472E-11 5.38 48 1.814E-08 9.924E-10 -17.149461 3.126E-13 5.38 49 1.774E-08 9.375E-10 -17.149461 -3.345E-11 5.37 50 1.635E-08 1.140E-09 -17.149461 9.069E-11 5.36 51 1.560E-08 1.104E-09 -17.149461 -1.754E-10 5.38 52 1.380E-08 1.546E-09 -17.149461 -1.273E-10 5.37 53 1.133E-08 1.725E-09 -17.149461 -2.872E-10 5.37 54 9.814E-09 1.930E-09 -17.149461 3.386E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9483 12.0420 12.5863 -1.159E-05 -1.045E-04 1.115E-06 2 H 13.8376 13.6411 12.3566 7.342E-05 8.888E-05 -3.165E-05 3 H 11.1751 12.5320 12.7121 -5.235E-05 7.462E-06 1.579E-05 **************************************************************** *** TOTAL STEP NR. 4056 GEOMETRY STEP NR. 132 *** *** GNMAX= 1.045368E-04 [1.18E-02] ETOT= -17.149461 *** *** GNORM= 5.617605E-05 DETOT= -6.856E-08 *** *** CNSTR= 0.000000E+00 TCPU= 286.73 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149461 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0605605 PERFORMED STEP SIZE: 0.0605605 1 1.026E-03 3.054E-04 -17.147119 2.342E-03 5.22 2 5.850E-04 7.173E-05 -17.149293 -2.174E-03 5.23 3 3.800E-04 3.143E-05 -17.149422 -1.288E-04 5.26 4 2.847E-04 1.288E-05 -17.149451 -2.871E-05 5.27 5 1.392E-04 7.182E-06 -17.149457 -6.507E-06 5.29 6 7.704E-05 4.690E-06 -17.149460 -2.425E-06 5.29 7 5.980E-05 3.019E-06 -17.149461 -1.216E-06 5.29 8 5.134E-05 1.676E-06 -17.149461 -5.709E-07 5.29 9 3.197E-05 8.070E-07 -17.149462 -1.573E-07 5.30 10 1.473E-05 4.295E-07 -17.149462 -2.098E-08 5.29 11 5.349E-06 2.331E-07 -17.149462 -5.440E-09 5.29 12 2.355E-06 1.282E-07 -17.149462 -1.410E-09 5.30 13 9.542E-07 7.547E-08 -17.149462 -4.154E-10 5.29 14 5.187E-07 4.933E-08 -17.149462 -4.687E-10 5.29 15 3.264E-07 3.439E-08 -17.149462 -2.577E-10 5.29 16 2.237E-07 2.351E-08 -17.149462 -2.065E-10 5.30 17 1.578E-07 1.472E-08 -17.149462 6.094E-11 5.28 18 7.602E-08 9.400E-09 -17.149462 1.308E-10 5.30 19 6.459E-08 6.423E-09 -17.149462 3.969E-10 5.29 20 5.431E-08 4.660E-09 -17.149462 -5.397E-11 5.30 21 5.690E-08 5.372E-09 -17.149462 7.670E-12 5.29 22 6.044E-08 5.978E-09 -17.149462 -9.386E-11 5.29 23 8.144E-08 1.063E-08 -17.149462 -5.124E-10 5.29 24 3.658E-08 7.695E-09 -17.149462 4.977E-10 5.29 25 6.951E-08 1.078E-08 -17.149462 -2.771E-10 5.30 26 1.250E-08 2.270E-09 -17.149462 -4.247E-11 5.29 27 1.292E-08 1.858E-09 -17.149462 1.931E-10 5.37 28 1.047E-08 1.496E-09 -17.149462 4.881E-11 5.37 29 1.047E-08 1.347E-09 -17.149462 2.128E-10 5.38 30 1.062E-08 1.120E-09 -17.149462 -7.628E-11 5.37 31 1.218E-08 1.075E-09 -17.149462 -1.096E-10 5.37 32 1.008E-08 9.941E-10 -17.149462 -2.488E-11 5.38 33 8.132E-09 1.211E-09 -17.149462 5.090E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9451 12.0417 12.5857 2.301E-05 -2.734E-04 7.429E-06 2 H 13.7992 13.6602 12.3547 1.710E-04 2.431E-04 -5.738E-05 3 H 11.1627 12.4938 12.7263 -1.865E-04 2.146E-05 3.029E-05 **************************************************************** *** TOTAL STEP NR. 4089 GEOMETRY STEP NR. 133 *** *** GNMAX= 2.734050E-04 [3.84E-02] ETOT= -17.149462 *** *** GNORM= 1.502268E-04 DETOT= -2.297E-07 *** *** CNSTR= 0.000000E+00 TCPU= 175.04 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149461 TO -17.149462 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0270044 PERFORMED STEP SIZE: 0.0270044 1 8.881E-04 2.492E-04 -17.148159 1.303E-03 5.21 2 6.751E-04 6.902E-05 -17.149347 -1.188E-03 5.23 3 2.111E-04 3.682E-05 -17.149435 -8.793E-05 5.25 4 2.197E-04 1.445E-05 -17.149456 -2.137E-05 5.27 5 1.036E-04 5.883E-06 -17.149460 -4.489E-06 5.30 6 5.709E-05 2.706E-06 -17.149461 -1.056E-06 5.29 7 3.748E-05 1.653E-06 -17.149462 -3.368E-07 5.29 8 2.470E-05 1.162E-06 -17.149462 -1.267E-07 5.30 9 1.939E-05 6.664E-07 -17.149462 -5.883E-08 5.29 10 1.231E-05 3.994E-07 -17.149462 -1.955E-08 5.29 11 5.377E-06 2.139E-07 -17.149462 -5.069E-09 5.29 12 2.287E-06 1.200E-07 -17.149462 -1.310E-09 5.29 13 1.274E-06 6.167E-08 -17.149462 -4.562E-11 5.29 14 5.056E-07 3.502E-08 -17.149462 -5.191E-10 5.30 15 2.759E-07 2.316E-08 -17.149462 -5.845E-11 5.28 16 1.957E-07 1.621E-08 -17.149462 1.513E-10 5.30 17 6.804E-08 1.100E-08 -17.149462 1.623E-11 5.29 18 5.916E-08 7.709E-09 -17.149462 2.140E-10 5.29 19 5.373E-08 5.500E-09 -17.149462 7.333E-12 5.29 20 4.800E-08 4.071E-09 -17.149462 -3.108E-10 5.30 21 4.602E-08 4.005E-09 -17.149462 -3.409E-10 5.29 22 4.680E-08 5.182E-09 -17.149462 6.693E-11 5.30 23 4.675E-08 4.395E-09 -17.149462 2.773E-10 5.29 24 4.859E-08 4.381E-09 -17.149462 -1.141E-10 5.29 25 4.339E-08 4.111E-09 -17.149462 2.414E-10 5.29 26 4.117E-08 3.351E-09 -17.149462 -3.027E-10 5.29 27 3.701E-08 3.082E-09 -17.149462 -2.290E-10 5.29 28 3.526E-08 3.178E-09 -17.149462 3.128E-10 5.29 29 3.323E-08 2.865E-09 -17.149462 -1.168E-11 5.29 30 3.047E-08 2.889E-09 -17.149462 2.201E-10 5.29 31 2.800E-08 2.590E-09 -17.149462 -1.942E-10 5.30 32 2.282E-08 2.706E-09 -17.149462 5.581E-11 5.37 33 2.275E-08 1.990E-09 -17.149462 6.136E-11 5.37 34 2.109E-08 2.246E-09 -17.149462 -5.500E-12 5.38 35 2.146E-08 2.983E-09 -17.149462 5.008E-11 5.38 36 1.938E-08 1.901E-09 -17.149462 -2.862E-10 5.36 37 1.684E-08 2.117E-09 -17.149462 -1.866E-11 5.37 38 1.631E-08 1.831E-09 -17.149462 6.488E-11 5.38 39 1.563E-08 1.439E-09 -17.149462 2.259E-10 5.37 40 1.502E-08 1.559E-09 -17.149462 9.939E-11 5.37 41 1.457E-08 1.463E-09 -17.149462 -3.586E-10 5.37 42 1.354E-08 1.486E-09 -17.149462 7.455E-11 5.37 43 1.202E-08 1.899E-09 -17.149462 -1.577E-10 5.37 44 1.163E-08 1.850E-09 -17.149462 -8.668E-11 5.38 45 1.149E-08 1.808E-09 -17.149462 3.044E-11 5.37 46 1.219E-08 1.841E-09 -17.149462 1.185E-10 5.36 ODIIS| Insufficient progress; reset! 47 1.204E-08 1.635E-09 -17.149462 -3.545E-11 5.30 48 8.218E-09 1.891E-09 -17.149462 8.296E-11 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9399 12.0425 12.5860 -1.579E-04 -9.754E-05 1.404E-05 2 H 13.7812 13.6683 12.3618 7.472E-05 1.129E-04 -3.541E-05 3 H 11.1544 12.4799 12.7260 8.689E-05 -2.351E-05 6.796E-06 **************************************************************** *** TOTAL STEP NR. 4137 GEOMETRY STEP NR. 134 *** *** GNMAX= 1.578655E-04 [1.80E-02] ETOT= -17.149462 *** *** GNORM= 8.324718E-05 DETOT= -4.698E-07 *** *** CNSTR= 0.000000E+00 TCPU= 255.05 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149462 TO -17.149462 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.1384303 PERFORMED STEP SIZE: 0.1384303 1 1.941E-03 6.459E-04 -17.138869 1.059E-02 5.21 2 9.139E-04 1.478E-04 -17.148727 -9.858E-03 5.23 3 9.115E-04 5.993E-05 -17.149281 -5.549E-04 5.25 4 5.780E-04 2.545E-05 -17.149411 -1.293E-04 5.26 5 2.918E-04 1.512E-05 -17.149439 -2.870E-05 5.30 6 1.843E-04 1.024E-05 -17.149450 -1.090E-05 5.29 7 1.277E-04 6.670E-06 -17.149456 -5.567E-06 5.29 8 1.078E-04 3.370E-06 -17.149459 -2.944E-06 5.30 9 6.844E-05 1.562E-06 -17.149460 -6.538E-07 5.29 10 3.047E-05 8.339E-07 -17.149460 -8.112E-08 5.31 11 1.029E-05 4.474E-07 -17.149460 -1.896E-08 5.29 12 3.533E-06 2.491E-07 -17.149460 -5.743E-09 5.29 13 1.805E-06 1.498E-07 -17.149460 -2.359E-09 5.29 14 8.902E-07 9.516E-08 -17.149460 -7.211E-10 5.29 15 7.149E-07 6.442E-08 -17.149460 -2.784E-10 5.29 16 4.817E-07 4.315E-08 -17.149460 -3.277E-10 5.30 17 3.378E-07 2.722E-08 -17.149460 -2.016E-10 5.30 18 2.122E-07 1.757E-08 -17.149460 1.276E-10 5.29 19 9.565E-08 1.112E-08 -17.149460 3.058E-10 5.29 20 7.896E-08 7.461E-09 -17.149460 -5.492E-10 5.28 21 8.491E-08 9.051E-09 -17.149460 7.025E-10 5.29 22 9.340E-08 9.519E-09 -17.149460 -2.431E-10 5.29 23 1.363E-07 1.666E-08 -17.149460 -2.685E-10 5.29 24 3.357E-08 7.473E-09 -17.149460 2.640E-10 5.29 25 2.650E-08 2.745E-09 -17.149460 1.882E-10 5.30 26 2.360E-08 2.344E-09 -17.149460 -3.943E-10 5.37 27 2.332E-08 1.741E-09 -17.149460 3.170E-10 5.37 28 2.101E-08 1.825E-09 -17.149460 3.554E-11 5.38 29 1.850E-08 1.574E-09 -17.149460 -2.647E-10 5.37 30 1.840E-08 1.694E-09 -17.149460 9.140E-11 5.37 31 1.739E-08 1.307E-09 -17.149460 -3.142E-10 5.37 32 1.754E-08 1.864E-09 -17.149460 3.663E-10 5.38 33 1.454E-08 1.533E-09 -17.149460 -1.202E-10 5.37 34 1.373E-08 1.498E-09 -17.149460 -2.752E-10 5.37 35 1.413E-08 1.527E-09 -17.149460 1.044E-10 5.38 36 1.423E-08 1.064E-09 -17.149460 1.749E-11 5.37 37 1.259E-08 1.263E-09 -17.149460 1.746E-10 5.37 38 1.250E-08 1.028E-09 -17.149460 6.445E-11 5.37 39 1.246E-08 9.168E-10 -17.149460 -1.257E-11 5.37 40 1.184E-08 9.625E-10 -17.149460 3.898E-11 5.38 41 1.137E-08 9.365E-10 -17.149460 -5.365E-11 5.37 42 1.158E-08 9.537E-10 -17.149460 3.277E-11 5.37 43 1.048E-08 1.019E-09 -17.149460 -1.450E-10 5.37 44 1.067E-08 9.006E-10 -17.149460 -1.561E-11 5.37 45 9.478E-09 1.067E-09 -17.149460 7.038E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9377 12.0463 12.5875 4.502E-04 -1.390E-03 7.202E-05 2 H 13.6958 13.7186 12.3860 6.964E-04 1.270E-03 -1.826E-04 3 H 11.1296 12.3903 12.7351 -1.145E-03 1.159E-04 1.174E-04 **************************************************************** *** TOTAL STEP NR. 4182 GEOMETRY STEP NR. 135 *** *** GNMAX= 1.389968E-03 [8.96E-02] ETOT= -17.149460 *** *** GNORM= 7.895192E-04 DETOT= 2.381E-06 *** *** CNSTR= 0.000000E+00 TCPU= 239.58 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149462 TO -17.149460 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0692152 PREDICTED STEP SIZE: 0.1384303 PERFORMED STEP SIZE: 0.0692152 INVERTING L-BFGS DIRECTION 1 1.006E-03 3.256E-04 -17.146782 2.678E-03 5.21 2 4.885E-04 7.364E-05 -17.149278 -2.496E-03 5.24 3 5.150E-04 2.980E-05 -17.149418 -1.400E-04 5.25 4 3.663E-04 1.255E-05 -17.149449 -3.128E-05 5.27 5 1.735E-04 7.622E-06 -17.149456 -6.943E-06 5.29 6 9.758E-05 5.138E-06 -17.149459 -2.795E-06 5.29 7 7.311E-05 3.326E-06 -17.149460 -1.423E-06 5.29 8 6.270E-05 1.703E-06 -17.149461 -7.247E-07 5.29 9 3.693E-05 7.778E-07 -17.149461 -1.674E-07 5.29 10 1.489E-05 4.074E-07 -17.149461 -1.917E-08 5.30 11 3.998E-06 2.198E-07 -17.149461 -4.618E-09 5.29 12 2.134E-06 1.242E-07 -17.149461 -1.495E-09 5.29 13 1.066E-06 7.467E-08 -17.149461 -1.030E-09 5.29 14 5.448E-07 4.748E-08 -17.149461 3.476E-10 5.30 15 1.923E-07 3.143E-08 -17.149461 1.180E-10 5.29 16 1.606E-07 2.177E-08 -17.149461 5.021E-11 5.29 17 1.385E-07 1.473E-08 -17.149461 -6.313E-10 5.29 18 1.328E-07 1.397E-08 -17.149461 3.101E-10 5.29 19 1.305E-07 1.273E-08 -17.149461 7.785E-11 5.29 20 1.271E-07 1.128E-08 -17.149461 -1.450E-10 5.28 21 1.278E-07 1.111E-08 -17.149461 1.291E-10 5.29 22 1.209E-07 9.342E-09 -17.149461 -4.842E-10 5.29 23 1.154E-07 8.360E-09 -17.149461 -2.870E-11 5.29 24 1.102E-07 8.075E-09 -17.149461 1.727E-10 5.30 25 1.041E-07 7.242E-09 -17.149461 6.208E-10 5.29 26 9.841E-08 6.311E-09 -17.149461 -2.672E-10 5.29 27 9.338E-08 5.603E-09 -17.149461 -3.486E-11 5.29 28 8.581E-08 5.047E-09 -17.149461 2.178E-10 5.29 29 8.038E-08 4.676E-09 -17.149461 -3.165E-10 5.29 30 7.562E-08 4.458E-09 -17.149461 -2.227E-10 5.30 31 6.947E-08 4.200E-09 -17.149461 1.063E-11 5.28 32 6.525E-08 3.622E-09 -17.149461 7.061E-10 5.30 33 6.022E-08 3.402E-09 -17.149461 -4.529E-10 5.29 34 5.363E-08 2.971E-09 -17.149461 -6.101E-10 5.29 35 5.067E-08 2.842E-09 -17.149461 6.548E-10 5.29 36 4.854E-08 2.682E-09 -17.149461 1.845E-10 5.29 37 4.554E-08 2.546E-09 -17.149461 2.612E-10 5.30 38 4.409E-08 2.339E-09 -17.149461 -4.302E-10 5.29 39 3.806E-08 2.611E-09 -17.149461 3.364E-10 5.29 40 3.746E-08 1.780E-09 -17.149461 4.324E-11 5.29 41 3.582E-08 2.208E-09 -17.149461 -2.275E-10 5.30 42 3.393E-08 2.090E-09 -17.149461 3.193E-10 5.29 43 2.747E-08 3.102E-09 -17.149461 -8.412E-11 5.29 44 2.825E-08 2.130E-09 -17.149461 -2.462E-10 5.37 45 3.088E-08 2.313E-09 -17.149461 -7.271E-11 5.37 46 2.428E-08 2.173E-09 -17.149461 -8.382E-11 5.38 47 1.721E-08 2.830E-09 -17.149461 2.618E-11 5.37 48 1.860E-08 1.679E-09 -17.149461 -1.705E-11 5.38 49 1.531E-08 1.774E-09 -17.149461 -1.095E-10 5.37 50 1.464E-08 1.751E-09 -17.149461 4.960E-11 5.37 51 1.494E-08 1.249E-09 -17.149461 1.340E-10 5.42 52 1.364E-08 1.231E-09 -17.149461 -1.032E-10 5.38 53 1.352E-08 1.336E-09 -17.149461 3.446E-12 5.37 54 1.331E-08 1.252E-09 -17.149461 8.706E-11 5.37 55 1.319E-08 1.003E-09 -17.149461 -2.590E-11 5.37 56 1.294E-08 9.905E-10 -17.149461 -1.316E-10 5.37 57 1.159E-08 1.340E-09 -17.149461 4.824E-10 5.37 58 1.083E-08 9.994E-10 -17.149461 -2.773E-11 5.37 59 1.060E-08 1.024E-09 -17.149461 1.468E-10 5.37 60 9.840E-09 1.008E-09 -17.149461 -2.558E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9411 12.0406 12.5853 -5.154E-05 -3.304E-04 1.493E-05 2 H 13.8239 13.6432 12.3497 2.037E-04 3.004E-04 -6.548E-05 3 H 11.1668 12.5247 12.7214 -1.474E-04 1.955E-05 2.549E-05 **************************************************************** *** TOTAL STEP NR. 4242 GEOMETRY STEP NR. 136 *** *** GNMAX= 3.303671E-04 [1.34E-01] ETOT= -17.149461 *** *** GNORM= 1.734603E-04 DETOT= -1.424E-06 *** *** CNSTR= 0.000000E+00 TCPU= 318.74 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149462 TO -17.149461 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0346076 PREDICTED STEP SIZE: 0.0692152 PERFORMED STEP SIZE: 0.0346076 INVERTING L-BFGS DIRECTION 1 4.951E-04 1.628E-04 -17.148793 6.678E-04 5.21 2 2.307E-04 3.680E-05 -17.149417 -6.239E-04 5.23 3 2.480E-04 1.458E-05 -17.149452 -3.460E-05 5.25 4 1.776E-04 6.206E-06 -17.149459 -7.595E-06 5.27 5 8.462E-05 3.794E-06 -17.149461 -1.707E-06 5.29 6 4.901E-05 2.552E-06 -17.149462 -6.949E-07 5.29 7 3.718E-05 1.652E-06 -17.149462 -3.498E-07 5.29 8 3.224E-05 8.385E-07 -17.149462 -1.799E-07 5.29 9 1.861E-05 3.881E-07 -17.149462 -4.068E-08 5.29 10 8.011E-06 2.032E-07 -17.149462 -4.429E-09 5.29 11 2.473E-06 1.097E-07 -17.149462 -8.877E-10 5.30 12 1.109E-06 6.100E-08 -17.149462 -7.457E-10 5.29 13 5.578E-07 3.664E-08 -17.149462 2.796E-10 5.29 14 1.779E-07 2.278E-08 -17.149462 -6.791E-10 5.29 15 1.287E-07 1.508E-08 -17.149462 4.830E-10 5.29 16 9.827E-08 9.819E-09 -17.149462 -3.454E-10 5.29 17 1.084E-07 1.152E-08 -17.149462 4.483E-11 5.30 18 1.183E-07 1.184E-08 -17.149462 -1.531E-10 5.29 19 2.198E-07 2.596E-08 -17.149462 4.199E-10 5.29 20 1.575E-07 1.857E-08 -17.149462 -1.501E-10 5.29 21 9.197E-08 7.794E-09 -17.149462 3.681E-10 5.30 22 6.778E-08 4.779E-09 -17.149462 -1.393E-10 5.29 23 7.481E-08 5.918E-09 -17.149462 5.393E-10 5.29 24 8.701E-08 7.058E-09 -17.149462 -5.462E-10 5.30 25 2.345E-07 2.979E-08 -17.149462 -4.103E-11 5.29 26 3.939E-08 3.006E-09 -17.149462 -1.089E-10 5.29 27 3.029E-08 2.474E-09 -17.149462 1.442E-10 5.30 28 2.452E-08 2.133E-09 -17.149462 -3.130E-10 5.28 29 1.965E-08 1.959E-09 -17.149462 -3.125E-10 5.37 30 1.699E-08 1.778E-09 -17.149462 3.419E-10 5.37 31 1.259E-08 1.881E-09 -17.149462 3.086E-10 5.38 32 1.076E-08 2.136E-09 -17.149462 -1.224E-10 5.37 33 1.071E-08 1.557E-09 -17.149462 4.222E-11 5.37 34 1.085E-08 1.079E-09 -17.149462 3.680E-11 5.38 35 1.066E-08 8.515E-10 -17.149462 -3.789E-11 5.37 36 1.001E-08 1.057E-09 -17.149462 -3.041E-11 5.37 37 9.391E-09 1.039E-09 -17.149462 1.257E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9394 12.0435 12.5864 -1.166E-04 -2.056E-04 2.355E-05 2 H 13.7598 13.6809 12.3679 1.278E-04 2.069E-04 -4.837E-05 3 H 11.1482 12.4575 12.7283 -8.050E-06 -8.490E-06 1.555E-05 **************************************************************** *** TOTAL STEP NR. 4279 GEOMETRY STEP NR. 137 *** *** GNMAX= 2.069405E-04 [6.72E-02] ETOT= -17.149462 *** *** GNORM= 1.146577E-04 DETOT= -1.298E-06 *** *** CNSTR= 0.000000E+00 TCPU= 196.34 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149462 TO -17.149462 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0865189 PREDICTED STEP SIZE: 0.1587938 PERFORMED STEP SIZE: 0.0865189 1 1.425E-03 4.766E-04 -17.144446 5.016E-03 5.21 2 6.423E-04 1.188E-04 -17.149103 -4.656E-03 5.23 3 6.209E-04 4.731E-05 -17.149381 -2.782E-04 5.25 4 3.745E-04 1.854E-05 -17.149443 -6.232E-05 5.27 5 1.735E-04 1.022E-05 -17.149455 -1.153E-05 5.29 6 1.135E-04 6.376E-06 -17.149459 -4.364E-06 5.29 7 8.400E-05 4.193E-06 -17.149461 -1.950E-06 5.30 8 6.775E-05 2.334E-06 -17.149462 -1.106E-06 5.29 9 5.208E-05 1.252E-06 -17.149462 -2.772E-07 5.29 10 2.495E-05 7.336E-07 -17.149462 -5.482E-08 5.29 11 1.088E-05 4.359E-07 -17.149462 -1.388E-08 5.29 12 6.906E-06 2.499E-07 -17.149462 -6.005E-09 5.29 13 4.012E-06 1.518E-07 -17.149462 -1.822E-09 5.29 14 2.222E-06 9.562E-08 -17.149462 -8.059E-10 5.29 15 1.439E-06 6.417E-08 -17.149462 -5.447E-10 5.29 16 1.237E-06 4.283E-08 -17.149462 1.568E-11 5.30 17 4.131E-07 2.785E-08 -17.149462 -5.631E-10 5.29 18 2.628E-07 1.683E-08 -17.149462 4.926E-10 5.29 19 1.248E-07 9.411E-09 -17.149462 2.886E-11 5.29 20 9.736E-08 5.856E-09 -17.149462 1.277E-10 5.30 21 7.864E-08 4.089E-09 -17.149462 -9.042E-10 5.29 22 7.853E-08 4.310E-09 -17.149462 7.135E-11 5.29 23 7.683E-08 4.136E-09 -17.149462 -4.129E-11 5.30 24 8.163E-08 5.365E-09 -17.149462 1.289E-10 5.29 25 9.337E-08 6.032E-09 -17.149462 8.879E-11 5.29 26 7.784E-08 3.815E-09 -17.149462 3.706E-11 5.29 27 6.668E-08 3.377E-09 -17.149462 -2.906E-10 5.29 28 6.321E-08 3.233E-09 -17.149462 -3.430E-11 5.30 29 6.347E-08 4.111E-09 -17.149462 2.587E-10 5.29 30 5.980E-08 3.160E-09 -17.149462 -1.528E-10 5.29 31 6.255E-08 3.962E-09 -17.149462 -1.675E-10 5.30 32 5.283E-08 3.215E-09 -17.149462 2.947E-10 5.29 33 5.370E-08 7.799E-09 -17.149462 1.642E-10 5.29 34 5.017E-08 3.990E-09 -17.149462 -3.738E-11 5.29 35 4.450E-08 2.856E-09 -17.149462 -4.625E-10 5.29 36 4.056E-08 2.563E-09 -17.149462 1.614E-10 5.29 37 3.809E-08 2.235E-09 -17.149462 1.899E-10 5.31 38 3.553E-08 2.185E-09 -17.149462 -7.156E-11 5.29 39 3.267E-08 2.201E-09 -17.149462 -1.054E-10 5.29 40 2.695E-08 2.226E-09 -17.149462 7.853E-10 5.29 41 2.509E-08 1.784E-09 -17.149462 -1.487E-10 5.37 42 2.502E-08 2.025E-09 -17.149462 -6.510E-11 5.37 43 2.575E-08 2.662E-09 -17.149462 9.046E-11 5.37 44 2.895E-08 2.780E-09 -17.149462 -9.851E-11 5.38 ODIIS| Insufficient progress; reset! 45 2.145E-08 1.950E-09 -17.149462 -1.658E-10 5.29 46 1.650E-08 2.206E-09 -17.149462 -3.553E-10 5.31 47 1.486E-08 1.709E-09 -17.149462 1.758E-10 5.33 48 7.717E-09 1.302E-09 -17.149462 4.548E-11 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9441 12.0486 12.5882 3.050E-04 -7.599E-04 4.522E-05 2 H 13.7118 13.7157 12.3940 3.922E-04 6.848E-04 -1.037E-04 3 H 11.1379 12.4018 12.7240 -6.911E-04 7.435E-05 7.120E-05 **************************************************************** *** TOTAL STEP NR. 4327 GEOMETRY STEP NR. 138 *** *** GNMAX= 7.599250E-04 [5.57E-02] ETOT= -17.149462 *** *** GNORM= 4.465081E-04 DETOT= -2.065E-08 *** *** CNSTR= 0.000000E+00 TCPU= 254.27 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149462 TO -17.149462 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1081487 PREDICTED STEP SIZE: 0.0463526 PERFORMED STEP SIZE: 0.0463526 1 1.061E-03 3.428E-04 -17.146868 2.594E-03 5.22 2 8.930E-04 9.159E-05 -17.149246 -2.378E-03 5.23 3 3.121E-04 4.684E-05 -17.149413 -1.662E-04 5.26 4 2.796E-04 1.834E-05 -17.149451 -3.889E-05 5.27 5 1.350E-04 8.041E-06 -17.149460 -8.272E-06 5.29 6 7.418E-05 4.176E-06 -17.149462 -2.282E-06 5.30 7 5.387E-05 2.644E-06 -17.149463 -8.858E-07 5.29 8 3.971E-05 1.789E-06 -17.149463 -3.568E-07 5.29 9 3.197E-05 9.881E-07 -17.149463 -1.489E-07 5.30 10 1.803E-05 5.790E-07 -17.149463 -3.794E-08 5.29 11 8.056E-06 3.098E-07 -17.149463 -9.668E-09 5.29 12 3.993E-06 1.733E-07 -17.149463 -2.376E-09 5.29 13 2.265E-06 9.148E-08 -17.149463 -1.022E-09 5.30 14 1.225E-06 5.549E-08 -17.149463 -5.180E-10 5.29 15 6.571E-07 3.837E-08 -17.149463 1.519E-10 5.29 16 2.615E-07 2.585E-08 -17.149463 6.127E-11 5.29 17 1.525E-07 1.797E-08 -17.149463 1.003E-10 5.30 18 1.359E-07 1.218E-08 -17.149463 -3.158E-10 5.28 19 1.314E-07 1.167E-08 -17.149463 -5.942E-11 5.29 20 1.254E-07 1.198E-08 -17.149463 4.344E-10 5.29 21 1.200E-07 1.115E-08 -17.149463 1.585E-10 5.29 22 1.176E-07 1.090E-08 -17.149463 -2.534E-11 5.30 23 1.069E-07 8.837E-09 -17.149463 -7.022E-10 5.29 24 9.831E-08 8.005E-09 -17.149463 4.889E-10 5.29 25 9.080E-08 7.097E-09 -17.149463 -3.904E-11 5.29 26 8.322E-08 6.482E-09 -17.149463 -2.516E-10 5.29 27 7.693E-08 6.291E-09 -17.149463 7.932E-10 5.29 28 6.915E-08 5.411E-09 -17.149463 -6.094E-10 5.29 29 6.376E-08 4.916E-09 -17.149463 2.375E-11 5.29 30 5.911E-08 4.494E-09 -17.149463 1.184E-10 5.30 31 5.282E-08 3.931E-09 -17.149463 -9.188E-11 5.29 32 4.780E-08 3.621E-09 -17.149463 3.845E-10 5.30 33 4.308E-08 3.321E-09 -17.149463 -5.078E-10 5.29 34 4.061E-08 3.124E-09 -17.149463 1.656E-10 5.29 35 3.705E-08 2.889E-09 -17.149463 -3.554E-10 5.29 36 3.282E-08 2.940E-09 -17.149463 2.212E-10 5.29 37 3.086E-08 2.389E-09 -17.149463 -4.230E-10 5.29 38 2.728E-08 2.560E-09 -17.149463 4.584E-10 5.29 39 2.776E-08 2.055E-09 -17.149463 1.210E-10 5.37 40 2.579E-08 2.308E-09 -17.149463 -3.575E-10 5.38 41 2.342E-08 2.092E-09 -17.149463 2.145E-10 5.36 42 2.192E-08 1.781E-09 -17.149463 1.013E-10 5.38 43 2.117E-08 1.564E-09 -17.149463 6.485E-11 5.37 44 2.023E-08 1.755E-09 -17.149463 -1.794E-11 5.37 45 1.987E-08 1.780E-09 -17.149463 4.866E-11 5.37 46 1.935E-08 1.376E-09 -17.149463 2.853E-11 5.38 47 1.890E-08 1.251E-09 -17.149463 4.045E-11 5.36 48 1.782E-08 1.435E-09 -17.149463 -9.549E-11 5.38 49 1.727E-08 1.474E-09 -17.149463 -1.098E-10 5.37 50 1.658E-08 1.737E-09 -17.149463 -1.914E-10 5.37 51 1.513E-08 1.564E-09 -17.149463 5.686E-11 5.38 52 1.468E-08 1.383E-09 -17.149463 -3.131E-10 5.37 53 1.364E-08 1.384E-09 -17.149463 2.797E-10 5.37 54 1.097E-08 1.679E-09 -17.149463 5.037E-10 5.38 55 1.155E-08 1.053E-09 -17.149463 4.323E-11 5.37 56 1.051E-08 1.172E-09 -17.149463 -1.191E-10 5.37 57 1.041E-08 1.058E-09 -17.149463 3.153E-11 5.38 58 1.015E-08 1.008E-09 -17.149463 7.171E-11 5.37 59 9.934E-09 1.062E-09 -17.149463 -2.402E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9497 12.0513 12.5899 1.043E-04 1.383E-04 1.674E-05 2 H 13.7414 13.7052 12.3985 -5.770E-05 -1.437E-04 -3.696E-07 3 H 11.1491 12.4300 12.7109 -3.634E-05 8.823E-06 1.525E-05 **************************************************************** *** TOTAL STEP NR. 4386 GEOMETRY STEP NR. 139 *** *** GNMAX= 1.436705E-04 [2.97E-02] ETOT= -17.149463 *** *** GNORM= 7.880217E-05 DETOT= -1.062E-06 *** *** CNSTR= 0.000000E+00 TCPU= 313.75 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149462 TO -17.149463 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2162974 PREDICTED STEP SIZE: 0.0310385 PERFORMED STEP SIZE: 0.0310385 1 5.399E-04 1.883E-04 -17.148714 7.496E-04 5.21 2 3.056E-04 4.834E-05 -17.149407 -6.936E-04 5.24 3 2.626E-04 2.100E-05 -17.149450 -4.296E-05 5.24 4 1.563E-04 7.914E-06 -17.149461 -1.031E-05 5.27 5 5.220E-05 4.205E-06 -17.149463 -1.901E-06 5.29 6 2.527E-05 2.540E-06 -17.149463 -7.268E-07 5.29 7 2.091E-05 1.705E-06 -17.149464 -3.229E-07 5.29 8 1.902E-05 1.036E-06 -17.149464 -1.892E-07 5.29 9 1.820E-05 5.707E-07 -17.149464 -6.190E-08 5.29 10 1.142E-05 3.393E-07 -17.149464 -1.356E-08 5.30 11 6.039E-06 2.127E-07 -17.149464 -3.047E-09 5.28 12 3.264E-06 1.305E-07 -17.149464 -1.365E-09 5.30 13 1.584E-06 7.807E-08 -17.149464 -9.689E-10 5.29 14 8.614E-07 4.863E-08 -17.149464 -3.078E-11 5.29 15 5.221E-07 3.219E-08 -17.149464 -1.604E-10 5.29 16 5.707E-07 2.147E-08 -17.149464 -9.884E-12 5.29 17 5.811E-07 1.395E-08 -17.149464 -6.686E-11 5.30 18 3.563E-07 9.600E-09 -17.149464 -5.921E-11 5.29 19 1.595E-07 6.995E-09 -17.149464 1.990E-10 5.29 20 5.526E-08 4.951E-09 -17.149464 -4.566E-10 5.30 21 4.232E-08 3.914E-09 -17.149464 3.082E-10 5.29 22 3.479E-08 3.148E-09 -17.149464 -2.092E-10 5.29 23 2.330E-08 3.493E-09 -17.149464 -1.539E-10 5.30 24 6.196E-08 1.490E-08 -17.149464 -8.048E-11 5.37 25 3.629E-08 6.528E-09 -17.149464 9.069E-11 5.37 26 2.943E-08 6.462E-09 -17.149464 -3.507E-10 5.37 27 3.799E-08 7.163E-09 -17.149464 5.991E-10 5.38 28 1.625E-08 1.993E-09 -17.149464 -3.962E-10 5.37 29 1.320E-08 1.966E-09 -17.149464 5.130E-10 5.37 30 1.207E-08 1.377E-09 -17.149464 2.554E-10 5.37 31 1.205E-08 1.258E-09 -17.149464 -6.376E-11 5.37 32 1.211E-08 1.163E-09 -17.149464 3.192E-11 5.37 33 1.123E-08 9.287E-10 -17.149464 6.304E-11 5.38 34 1.065E-08 1.077E-09 -17.149464 6.064E-11 5.37 35 1.071E-08 9.477E-10 -17.149464 -1.943E-10 5.37 36 1.040E-08 1.007E-09 -17.149464 -9.138E-11 5.37 37 1.001E-08 1.322E-09 -17.149464 -1.205E-10 5.37 38 9.732E-09 1.525E-09 -17.149464 -1.212E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9529 12.0517 12.5904 7.894E-05 5.950E-06 3.558E-05 2 H 13.7287 13.7151 12.4146 9.561E-06 -1.367E-05 -1.462E-05 3 H 11.1477 12.4109 12.7028 -7.608E-05 1.137E-05 1.733E-05 **************************************************************** *** TOTAL STEP NR. 4424 GEOMETRY STEP NR. 140 *** *** GNMAX= 7.893610E-05 [1.91E-02] ETOT= -17.149464 *** *** GNORM= 3.978101E-05 DETOT= -5.271E-07 *** *** CNSTR= 0.000000E+00 TCPU= 202.10 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149463 TO -17.149464 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.4325947 PREDICTED STEP SIZE: 0.3097055 PERFORMED STEP SIZE: 0.3097055 1 4.383E-03 1.480E-03 -17.097005 5.246E-02 5.21 2 1.826E-03 3.674E-04 -17.145193 -4.819E-02 5.23 3 1.909E-03 1.659E-04 -17.148148 -2.954E-03 5.25 4 7.901E-04 6.336E-05 -17.149070 -9.219E-04 5.27 5 4.794E-04 3.585E-05 -17.149226 -1.564E-04 5.28 6 2.837E-04 2.463E-05 -17.149283 -5.662E-05 5.30 7 2.092E-04 1.617E-05 -17.149316 -3.286E-05 5.29 8 1.963E-04 8.630E-06 -17.149335 -1.969E-05 5.29 9 1.523E-04 4.630E-06 -17.149340 -4.683E-06 5.29 10 8.788E-05 2.854E-06 -17.149341 -8.854E-07 5.30 11 5.136E-05 1.715E-06 -17.149341 -2.900E-07 5.29 12 3.295E-05 1.073E-06 -17.149341 -1.138E-07 5.29 13 1.667E-05 7.130E-07 -17.149341 -4.703E-08 5.29 14 7.369E-06 4.761E-07 -17.149341 -2.303E-08 5.30 15 5.280E-06 3.117E-07 -17.149341 -1.054E-08 5.29 16 4.043E-06 2.010E-07 -17.149341 -4.523E-09 5.29 17 3.819E-06 1.277E-07 -17.149341 -2.145E-09 5.29 18 3.013E-06 8.968E-08 -17.149341 -6.063E-10 5.29 19 1.854E-06 6.337E-08 -17.149341 -3.697E-10 5.29 20 1.056E-06 4.564E-08 -17.149341 -2.522E-10 5.30 21 5.151E-07 3.240E-08 -17.149341 2.425E-10 5.29 22 2.339E-07 2.313E-08 -17.149341 -4.609E-10 5.29 23 1.790E-07 1.574E-08 -17.149341 -1.073E-10 5.29 24 4.314E-07 4.914E-08 -17.149341 5.174E-11 5.29 25 2.586E-07 2.568E-08 -17.149341 2.231E-10 5.29 26 1.922E-07 1.518E-08 -17.149341 1.292E-10 5.29 27 1.840E-07 6.290E-09 -17.149341 -7.581E-11 5.30 28 6.898E-08 4.566E-09 -17.149341 -1.545E-10 5.29 29 4.481E-08 5.499E-09 -17.149341 -1.736E-10 5.30 30 4.854E-08 5.917E-09 -17.149341 -1.435E-10 5.29 31 4.848E-08 3.726E-09 -17.149341 3.440E-10 5.29 32 4.010E-08 3.123E-09 -17.149341 -1.244E-10 5.29 33 2.750E-08 3.257E-09 -17.149341 1.786E-10 5.29 34 3.267E-08 4.558E-09 -17.149341 -4.053E-10 5.38 35 4.979E-08 7.499E-09 -17.149341 5.884E-10 5.37 ODIIS| Insufficient progress; reset! 36 5.786E-08 8.597E-09 -17.149341 -6.787E-10 5.30 37 5.376E-08 2.577E-09 -17.149341 5.514E-10 5.30 38 1.519E-08 1.867E-09 -17.149341 1.617E-10 5.33 39 9.842E-09 1.787E-09 -17.149341 -2.752E-10 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9644 12.0650 12.5909 2.725E-03 -7.353E-03 2.286E-05 2 H 13.5842 13.8213 12.5740 3.616E-03 7.649E-03 -9.236E-05 3 H 11.1147 12.2344 12.6267 -6.321E-03 -2.787E-04 1.296E-04 **************************************************************** *** TOTAL STEP NR. 4463 GEOMETRY STEP NR. 141 *** *** GNMAX= 7.648938E-03 [1.77E-01] ETOT= -17.149341 *** *** GNORM= 4.386031E-03 DETOT= 1.226E-04 *** *** CNSTR= 0.000000E+00 TCPU= 206.48 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149464 TO -17.149341 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1548527 PREDICTED STEP SIZE: 0.3097055 PERFORMED STEP SIZE: 0.1548527 INVERTING L-BFGS DIRECTION 1 2.342E-03 7.633E-04 -17.135804 1.354E-02 5.22 2 1.299E-03 1.810E-04 -17.148479 -1.268E-02 5.22 3 1.308E-03 7.454E-05 -17.149210 -7.311E-04 5.25 4 6.851E-04 3.154E-05 -17.149389 -1.790E-04 5.27 5 3.282E-04 1.867E-05 -17.149428 -3.810E-05 5.30 6 2.146E-04 1.235E-05 -17.149444 -1.614E-05 5.29 7 1.686E-04 8.260E-06 -17.149452 -8.210E-06 5.29 8 1.506E-04 4.447E-06 -17.149457 -5.077E-06 5.29 9 1.191E-04 2.379E-06 -17.149458 -1.211E-06 5.29 10 5.645E-05 1.437E-06 -17.149458 -2.228E-07 5.29 11 2.580E-05 8.846E-07 -17.149458 -6.530E-08 5.29 12 1.631E-05 5.433E-07 -17.149458 -2.815E-08 5.29 13 1.039E-05 3.532E-07 -17.149458 -1.230E-08 5.30 14 5.913E-06 2.300E-07 -17.149458 -6.039E-09 5.29 15 4.147E-06 1.523E-07 -17.149458 -2.107E-09 5.29 16 3.391E-06 9.913E-08 -17.149458 -1.260E-09 5.30 17 2.412E-06 6.377E-08 -17.149458 -8.005E-10 5.28 18 1.586E-06 4.308E-08 -17.149458 1.660E-10 5.30 19 5.194E-07 2.961E-08 -17.149458 -2.222E-10 5.28 20 2.593E-07 2.088E-08 -17.149458 -2.886E-10 5.30 21 3.966E-07 4.021E-08 -17.149458 3.126E-10 5.29 22 4.630E-07 4.574E-08 -17.149458 4.224E-10 5.30 23 5.472E-07 5.267E-08 -17.149458 -9.812E-11 5.29 24 1.282E-07 1.245E-08 -17.149458 1.869E-10 5.29 25 1.149E-07 6.597E-09 -17.149458 -6.060E-10 5.29 26 1.148E-07 6.824E-09 -17.149458 2.603E-10 5.29 27 1.122E-07 6.428E-09 -17.149458 -1.180E-10 5.29 28 1.088E-07 6.593E-09 -17.149458 -3.889E-10 5.29 29 1.098E-07 6.937E-09 -17.149458 1.928E-10 5.30 30 1.017E-07 5.222E-09 -17.149458 3.121E-10 5.29 31 9.273E-08 4.540E-09 -17.149458 -1.797E-10 5.29 32 8.561E-08 4.053E-09 -17.149458 -3.344E-10 5.30 33 8.059E-08 3.910E-09 -17.149458 -1.950E-10 5.29 34 7.445E-08 3.853E-09 -17.149458 1.045E-09 5.29 35 7.172E-08 3.617E-09 -17.149458 -6.999E-10 5.29 36 6.441E-08 3.419E-09 -17.149458 -2.063E-10 5.30 37 5.850E-08 3.087E-09 -17.149458 3.165E-10 5.29 38 5.523E-08 2.941E-09 -17.149458 -1.297E-10 5.29 39 4.801E-08 2.816E-09 -17.149458 -5.025E-11 5.29 40 4.290E-08 7.346E-09 -17.149458 2.856E-10 5.30 41 4.652E-08 5.498E-09 -17.149458 -1.319E-10 5.29 42 4.211E-08 2.209E-09 -17.149458 3.098E-10 5.29 43 3.894E-08 2.512E-09 -17.149458 -7.189E-11 5.29 44 4.184E-08 3.268E-09 -17.149458 -9.657E-11 5.30 45 7.856E-08 1.249E-08 -17.149458 -5.349E-10 5.29 ODIIS| Insufficient progress; reset! 46 7.273E-08 1.255E-08 -17.149458 4.040E-10 5.22 47 5.713E-08 3.081E-09 -17.149458 2.683E-10 5.23 48 2.573E-08 2.410E-09 -17.149458 -1.637E-10 5.25 49 2.142E-08 2.140E-09 -17.149458 -6.625E-10 5.35 50 1.542E-08 2.021E-09 -17.149458 5.306E-10 5.37 51 1.379E-08 2.148E-09 -17.149458 -2.693E-11 5.37 52 1.240E-08 1.851E-09 -17.149458 2.293E-10 5.37 53 1.199E-08 1.410E-09 -17.149458 -9.422E-12 5.38 54 1.182E-08 1.366E-09 -17.149458 -8.099E-11 5.37 55 1.168E-08 1.542E-09 -17.149458 -1.278E-11 5.38 56 1.053E-08 1.995E-09 -17.149458 -4.860E-12 5.36 57 1.266E-08 2.116E-09 -17.149458 -1.911E-10 5.38 58 1.476E-08 2.656E-09 -17.149458 2.092E-10 5.37 59 1.233E-08 2.246E-09 -17.149458 3.021E-11 5.37 60 1.249E-08 1.815E-09 -17.149458 -1.823E-12 5.37 61 1.013E-08 1.528E-09 -17.149458 -4.019E-10 5.37 62 8.405E-09 1.312E-09 -17.149458 3.481E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9472 12.0450 12.5901 3.921E-04 -1.052E-03 9.961E-05 2 H 13.8009 13.6621 12.3349 6.391E-04 9.154E-04 -1.812E-04 3 H 11.1642 12.4992 12.7409 -1.023E-03 1.313E-04 1.144E-04 **************************************************************** *** TOTAL STEP NR. 4525 GEOMETRY STEP NR. 142 *** *** GNMAX= 1.052191E-03 [2.65E-01] ETOT= -17.149458 *** *** GNORM= 6.348828E-04 DETOT= -1.171E-04 *** *** CNSTR= 0.000000E+00 TCPU= 328.85 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149464 TO -17.149458 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0774264 PREDICTED STEP SIZE: 0.1548527 PERFORMED STEP SIZE: 0.0774264 INVERTING L-BFGS DIRECTION 1 1.154E-03 3.833E-04 -17.146046 3.412E-03 5.22 2 5.495E-04 9.033E-05 -17.149230 -3.184E-03 5.23 3 6.579E-04 3.458E-05 -17.149407 -1.769E-04 5.25 4 2.918E-04 1.516E-05 -17.149448 -4.069E-05 5.27 5 1.239E-04 9.114E-06 -17.149457 -8.978E-06 5.29 6 8.689E-05 6.039E-06 -17.149460 -3.888E-06 5.30 7 6.979E-05 4.027E-06 -17.149462 -1.968E-06 5.29 8 6.343E-05 2.101E-06 -17.149464 -1.228E-06 5.29 9 4.808E-05 1.137E-06 -17.149464 -2.656E-07 5.29 10 2.458E-05 6.850E-07 -17.149464 -4.939E-08 5.29 11 1.170E-05 4.243E-07 -17.149464 -1.454E-08 5.30 12 7.354E-06 2.586E-07 -17.149464 -6.721E-09 5.29 13 4.535E-06 1.718E-07 -17.149464 -2.255E-09 5.30 14 2.233E-06 1.134E-07 -17.149464 -1.781E-09 5.29 15 1.603E-06 7.482E-08 -17.149464 -9.029E-10 5.29 16 1.334E-06 4.799E-08 -17.149464 1.862E-10 5.29 17 4.442E-07 3.107E-08 -17.149464 -1.163E-11 5.29 18 2.350E-07 1.966E-08 -17.149464 -4.935E-10 5.29 19 2.710E-06 2.550E-07 -17.149464 5.911E-09 5.29 20 1.398E-07 1.076E-08 -17.149464 -6.192E-09 5.29 21 8.537E-08 4.857E-09 -17.149464 -3.031E-10 5.28 22 7.724E-08 3.896E-09 -17.149464 8.422E-10 5.30 23 6.700E-08 3.529E-09 -17.149464 -5.436E-10 5.29 24 6.299E-08 3.228E-09 -17.149464 1.632E-10 5.29 25 6.034E-08 3.219E-09 -17.149464 1.297E-11 5.30 26 5.688E-08 2.957E-09 -17.149464 1.719E-10 5.28 27 5.489E-08 2.764E-09 -17.149464 -8.047E-10 5.30 28 4.903E-08 2.803E-09 -17.149464 9.532E-10 5.29 29 4.724E-08 2.128E-09 -17.149464 2.557E-11 5.29 30 4.424E-08 2.218E-09 -17.149464 -4.283E-10 5.29 31 3.629E-08 3.285E-09 -17.149464 6.759E-10 5.29 32 3.860E-08 2.015E-09 -17.149464 -4.096E-10 5.29 33 3.579E-08 1.485E-09 -17.149464 1.879E-10 5.29 34 3.742E-08 2.075E-09 -17.149464 8.436E-11 5.30 35 3.383E-08 2.013E-09 -17.149464 -2.383E-10 5.29 36 3.291E-08 1.834E-09 -17.149464 -2.487E-10 5.29 37 2.792E-08 2.475E-09 -17.149464 5.992E-10 5.30 38 2.769E-08 1.333E-09 -17.149464 1.052E-11 5.37 39 2.680E-08 1.620E-09 -17.149464 3.967E-11 5.37 40 2.579E-08 1.587E-09 -17.149464 -2.951E-10 5.37 41 2.501E-08 1.549E-09 -17.149464 -1.801E-10 5.37 42 2.222E-08 1.682E-09 -17.149464 2.156E-11 5.37 43 2.172E-08 1.458E-09 -17.149464 -3.399E-10 5.38 44 2.014E-08 1.414E-09 -17.149464 -3.541E-10 5.37 45 1.754E-08 1.556E-09 -17.149464 3.814E-10 5.36 46 1.694E-08 1.268E-09 -17.149464 3.665E-11 5.38 47 1.596E-08 1.133E-09 -17.149464 -2.396E-11 5.37 48 1.549E-08 1.133E-09 -17.149464 -1.016E-10 5.37 49 1.318E-08 1.389E-09 -17.149464 1.469E-10 5.38 50 1.287E-08 1.211E-09 -17.149464 -1.778E-10 5.37 51 1.221E-08 1.116E-09 -17.149464 -3.564E-11 5.37 52 1.047E-08 1.157E-09 -17.149464 -1.092E-10 5.38 53 9.239E-09 1.274E-09 -17.149464 2.528E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9558 12.0550 12.5905 2.468E-04 -7.102E-04 6.788E-05 2 H 13.6926 13.7417 12.4545 4.029E-04 6.923E-04 -7.350E-05 3 H 11.1394 12.3668 12.6838 -6.352E-04 2.590E-05 4.796E-05 **************************************************************** *** TOTAL STEP NR. 4578 GEOMETRY STEP NR. 143 *** *** GNMAX= 7.102468E-04 [1.32E-01] ETOT= -17.149464 *** *** GNORM= 4.247252E-04 DETOT= -5.514E-06 *** *** CNSTR= 0.000000E+00 TCPU= 281.58 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149464 TO -17.149464 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1935659 PREDICTED STEP SIZE: 0.0393374 PERFORMED STEP SIZE: 0.0393374 1 8.891E-04 2.897E-04 -17.147799 1.665E-03 5.21 2 5.548E-04 7.823E-05 -17.149331 -1.532E-03 5.23 3 2.981E-04 3.670E-05 -17.149432 -1.016E-04 5.25 4 2.111E-04 1.257E-05 -17.149458 -2.603E-05 5.28 5 7.471E-05 6.054E-06 -17.149462 -4.116E-06 5.28 6 4.678E-05 3.333E-06 -17.149464 -1.305E-06 5.29 7 3.347E-05 2.214E-06 -17.149464 -4.946E-07 5.30 8 2.845E-05 1.401E-06 -17.149465 -2.685E-07 5.29 9 2.784E-05 8.009E-07 -17.149465 -1.048E-07 5.29 10 1.828E-05 4.815E-07 -17.149465 -3.100E-08 5.29 11 9.418E-06 3.026E-07 -17.149465 -6.970E-09 5.30 12 4.598E-06 1.880E-07 -17.149465 -2.482E-09 5.29 13 2.406E-06 1.075E-07 -17.149465 -1.508E-09 5.29 14 1.469E-06 6.328E-08 -17.149465 -7.133E-11 5.29 15 9.677E-07 4.125E-08 -17.149465 -3.763E-10 5.30 16 8.585E-07 2.782E-08 -17.149465 -1.962E-10 5.29 17 8.398E-07 1.852E-08 -17.149465 1.658E-10 5.30 18 2.685E-07 1.242E-08 -17.149465 -3.779E-10 5.29 19 8.622E-08 8.273E-09 -17.149465 6.364E-10 5.30 20 5.674E-08 5.386E-09 -17.149465 -5.413E-10 5.29 21 6.230E-08 8.204E-09 -17.149465 9.233E-10 5.29 22 7.315E-08 9.446E-09 -17.149465 -3.638E-10 5.30 23 4.565E-07 8.579E-08 -17.149465 2.833E-10 5.29 24 6.664E-08 5.777E-09 -17.149465 -5.861E-10 5.29 25 3.041E-08 2.652E-09 -17.149465 -2.717E-11 5.29 26 2.920E-08 2.238E-09 -17.149465 3.766E-11 5.29 27 2.671E-08 2.201E-09 -17.149465 4.120E-11 5.37 28 2.509E-08 1.983E-09 -17.149465 -6.262E-11 5.38 29 2.434E-08 1.824E-09 -17.149465 -2.175E-10 5.37 30 2.014E-08 2.231E-09 -17.149465 -1.188E-10 5.38 31 1.971E-08 1.755E-09 -17.149465 1.571E-10 5.37 32 1.959E-08 1.490E-09 -17.149465 -5.710E-11 5.37 33 1.749E-08 1.780E-09 -17.149465 -2.989E-11 5.37 34 1.574E-08 3.382E-09 -17.149465 -1.651E-10 5.38 35 1.585E-08 2.573E-09 -17.149465 6.945E-11 5.37 36 1.374E-08 1.644E-09 -17.149465 1.432E-10 5.37 37 1.212E-08 1.485E-09 -17.149465 4.123E-11 5.37 38 1.203E-08 1.193E-09 -17.149465 -4.228E-13 5.37 39 1.179E-08 1.075E-09 -17.149465 -3.195E-11 5.38 40 1.067E-08 1.238E-09 -17.149465 -7.712E-11 5.36 41 9.446E-09 1.299E-09 -17.149465 -2.655E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9508 12.0522 12.5892 -7.582E-05 -1.382E-04 4.103E-05 2 H 13.7099 13.7261 12.4365 7.954E-05 1.459E-04 -2.729E-05 3 H 11.1412 12.3909 12.6917 7.608E-06 -3.292E-06 1.100E-05 **************************************************************** *** TOTAL STEP NR. 4619 GEOMETRY STEP NR. 144 *** *** GNMAX= 1.459340E-04 [2.41E-02] ETOT= -17.149465 *** *** GNORM= 7.822992E-05 DETOT= -6.694E-07 *** *** CNSTR= 0.000000E+00 TCPU= 218.01 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149464 TO -17.149465 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3871319 PREDICTED STEP SIZE: 0.0196780 PERFORMED STEP SIZE: 0.0196780 1 3.123E-04 1.062E-04 -17.149201 2.635E-04 5.21 2 1.935E-04 2.585E-05 -17.149445 -2.443E-04 5.23 3 1.401E-04 1.182E-05 -17.149460 -1.453E-05 5.26 4 9.130E-05 4.890E-06 -17.149464 -3.557E-06 5.27 5 3.652E-05 2.656E-06 -17.149464 -8.289E-07 5.29 6 2.243E-05 1.726E-06 -17.149465 -3.250E-07 5.30 7 1.832E-05 1.169E-06 -17.149465 -1.718E-07 5.29 8 1.718E-05 7.031E-07 -17.149465 -9.815E-08 5.29 9 1.472E-05 3.643E-07 -17.149465 -3.300E-08 5.29 10 8.493E-06 2.036E-07 -17.149465 -6.360E-09 5.29 11 4.202E-06 1.199E-07 -17.149465 -1.770E-09 5.30 12 2.263E-06 7.273E-08 -17.149465 -5.789E-10 5.29 13 1.275E-06 4.691E-08 -17.149465 1.748E-10 5.29 14 4.096E-07 3.073E-08 -17.149465 -3.117E-11 5.29 15 2.167E-07 2.011E-08 -17.149465 1.657E-10 5.29 16 1.394E-07 1.236E-08 -17.149465 -3.409E-10 5.30 17 1.566E-07 1.609E-08 -17.149465 -1.007E-10 5.29 18 9.197E-07 1.621E-07 -17.149465 2.272E-09 5.29 19 7.336E-08 1.573E-08 -17.149465 -1.898E-09 5.30 20 4.602E-08 3.716E-09 -17.149465 3.341E-10 5.29 21 3.576E-08 2.366E-09 -17.149465 -6.681E-10 5.30 22 2.697E-08 2.600E-09 -17.149465 9.441E-11 5.29 23 2.368E-08 2.606E-09 -17.149465 -2.357E-10 5.38 24 2.141E-08 2.432E-09 -17.149465 -1.177E-11 5.37 25 2.124E-08 2.101E-09 -17.149465 9.222E-11 5.37 26 2.270E-08 1.865E-09 -17.149465 -4.316E-10 5.37 27 2.138E-08 1.824E-09 -17.149465 -2.424E-10 5.37 28 1.780E-08 2.058E-09 -17.149465 3.405E-10 5.37 29 1.464E-08 2.821E-09 -17.149465 7.737E-10 5.38 30 1.472E-08 1.801E-09 -17.149465 1.290E-10 5.37 31 1.467E-08 1.358E-09 -17.149465 -5.610E-10 5.37 32 1.395E-08 1.226E-09 -17.149465 2.598E-10 5.38 33 1.381E-08 1.146E-09 -17.149465 6.007E-11 5.37 34 1.272E-08 1.316E-09 -17.149465 -2.123E-10 5.38 35 1.235E-08 1.314E-09 -17.149465 2.739E-11 5.37 36 1.193E-08 1.339E-09 -17.149465 3.119E-12 5.38 37 1.170E-08 1.066E-09 -17.149465 1.094E-11 5.37 38 1.126E-08 1.135E-09 -17.149465 7.038E-11 5.37 39 1.057E-08 9.971E-10 -17.149465 -8.666E-11 5.38 40 1.046E-08 9.684E-10 -17.149465 1.965E-11 5.36 41 1.020E-08 1.099E-09 -17.149465 1.209E-10 5.36 42 9.879E-09 1.072E-09 -17.149465 8.021E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9498 12.0531 12.5889 -9.000E-05 -1.483E-04 3.760E-05 2 H 13.7018 13.7313 12.4491 1.013E-04 1.677E-04 -2.765E-05 3 H 11.1381 12.3825 12.6843 -6.105E-07 -1.371E-05 1.145E-05 **************************************************************** *** TOTAL STEP NR. 4661 GEOMETRY STEP NR. 145 *** *** GNMAX= 1.676744E-04 [1.26E-02] ETOT= -17.149465 *** *** GNORM= 8.879972E-05 DETOT= -3.312E-07 *** *** CNSTR= 0.000000E+00 TCPU= 223.72 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149465 TO -17.149465 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.1640372 PERFORMED STEP SIZE: 0.1640372 1 5.318E-03 1.762E-03 -17.087418 6.205E-02 5.22 2 4.528E-03 5.072E-04 -17.143306 -5.589E-02 5.22 3 1.342E-03 2.861E-04 -17.147848 -4.541E-03 5.25 4 9.828E-04 1.220E-04 -17.149096 -1.248E-03 5.27 5 5.461E-04 4.119E-05 -17.149386 -2.902E-04 5.29 6 3.626E-04 1.794E-05 -17.149435 -4.879E-05 5.29 7 2.011E-04 1.118E-05 -17.149449 -1.366E-05 5.29 8 1.324E-04 7.871E-06 -17.149455 -6.008E-06 5.29 9 1.247E-04 4.891E-06 -17.149458 -3.219E-06 5.29 10 9.940E-05 2.761E-06 -17.149460 -1.591E-06 5.29 11 4.647E-05 1.525E-06 -17.149460 -3.618E-07 5.29 12 2.453E-05 8.842E-07 -17.149460 -7.435E-08 5.29 13 1.223E-05 4.992E-07 -17.149460 -2.528E-08 5.30 14 6.344E-06 3.033E-07 -17.149460 -1.028E-08 5.29 15 3.513E-06 2.009E-07 -17.149460 -4.100E-09 5.29 16 2.388E-06 1.420E-07 -17.149460 -1.100E-09 5.29 17 2.087E-06 9.512E-08 -17.149460 -1.060E-09 5.29 18 1.970E-06 5.716E-08 -17.149460 -1.033E-09 5.29 19 1.456E-06 3.766E-08 -17.149460 1.754E-10 5.29 20 4.844E-07 2.543E-08 -17.149460 -3.100E-10 5.29 21 2.325E-07 1.791E-08 -17.149460 2.057E-10 5.30 22 1.948E-07 1.217E-08 -17.149460 1.615E-10 5.29 23 1.720E-07 8.802E-09 -17.149460 -4.305E-10 5.29 24 1.618E-07 8.120E-09 -17.149460 2.678E-10 5.29 25 1.531E-07 7.543E-09 -17.149460 -5.231E-11 5.30 26 1.447E-07 7.095E-09 -17.149460 3.711E-10 5.30 27 1.403E-07 6.691E-09 -17.149460 -4.223E-10 5.29 28 1.263E-07 5.739E-09 -17.149460 -1.202E-10 5.29 29 1.183E-07 5.301E-09 -17.149460 -7.639E-11 5.29 30 1.089E-07 5.095E-09 -17.149460 3.822E-10 5.29 31 1.012E-07 4.611E-09 -17.149460 -1.959E-10 5.29 32 9.228E-08 4.317E-09 -17.149460 4.221E-12 5.29 33 8.548E-08 3.852E-09 -17.149460 1.028E-10 5.30 34 7.895E-08 3.474E-09 -17.149460 5.800E-11 5.29 35 7.217E-08 3.102E-09 -17.149460 -2.164E-10 5.29 36 6.618E-08 2.869E-09 -17.149460 -7.540E-11 5.30 37 6.077E-08 2.714E-09 -17.149460 3.364E-10 5.29 38 5.858E-08 2.504E-09 -17.149460 -3.370E-10 5.29 39 5.616E-08 2.916E-09 -17.149460 2.676E-11 5.29 40 5.228E-08 2.559E-09 -17.149460 9.804E-11 5.29 41 4.882E-08 2.312E-09 -17.149460 -1.514E-10 5.30 42 4.356E-08 2.833E-09 -17.149460 -6.240E-11 5.29 43 4.260E-08 2.797E-09 -17.149460 1.339E-10 5.29 44 4.192E-08 2.507E-09 -17.149460 2.218E-10 5.29 45 4.184E-08 2.203E-09 -17.149460 1.474E-12 5.29 46 4.483E-08 3.005E-09 -17.149460 -2.202E-10 5.30 ODIIS| Insufficient progress; reset! 47 3.840E-08 2.209E-09 -17.149460 3.613E-10 5.21 48 2.327E-08 2.503E-09 -17.149460 -2.125E-10 5.23 49 1.763E-08 2.243E-09 -17.149460 1.573E-10 5.33 50 1.189E-08 1.732E-09 -17.149460 -2.188E-11 5.36 51 1.370E-08 1.799E-09 -17.149460 -1.757E-10 5.37 52 8.520E-09 1.605E-09 -17.149460 -7.156E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9215 12.0786 12.5840 8.314E-04 -1.853E-03 -4.196E-05 2 H 13.6136 13.7915 12.5388 6.552E-04 1.651E-03 -4.791E-05 3 H 11.0935 12.3399 12.6377 -1.498E-03 2.361E-04 4.950E-05 **************************************************************** *** TOTAL STEP NR. 4713 GEOMETRY STEP NR. 146 *** *** GNMAX= 1.853049E-03 [8.97E-02] ETOT= -17.149460 *** *** GNORM= 1.032037E-03 DETOT= 4.949E-06 *** *** CNSTR= 0.000000E+00 TCPU= 275.13 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149465 TO -17.149460 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0820186 PREDICTED STEP SIZE: 0.1640372 PERFORMED STEP SIZE: 0.0820186 INVERTING L-BFGS DIRECTION 1 2.685E-03 8.837E-04 -17.133841 1.562E-02 5.21 2 2.618E-03 2.523E-04 -17.147984 -1.414E-02 5.24 3 5.771E-04 1.410E-04 -17.149090 -1.106E-03 5.25 4 6.486E-04 5.444E-05 -17.149387 -2.967E-04 5.26 5 3.013E-04 2.059E-05 -17.149445 -5.875E-05 5.29 6 1.678E-04 8.532E-06 -17.149457 -1.166E-05 5.29 7 1.012E-04 5.240E-06 -17.149460 -3.045E-06 5.30 8 6.529E-05 3.805E-06 -17.149461 -1.270E-06 5.29 9 5.911E-05 2.376E-06 -17.149462 -7.273E-07 5.29 10 4.562E-05 1.423E-06 -17.149463 -3.629E-07 5.29 11 2.163E-05 7.846E-07 -17.149463 -9.291E-08 5.29 12 1.007E-05 4.568E-07 -17.149463 -2.108E-08 5.28 13 5.405E-06 2.430E-07 -17.149463 -7.456E-09 5.29 14 3.489E-06 1.427E-07 -17.149463 -2.082E-09 5.30 15 2.093E-06 9.506E-08 -17.149463 -1.195E-09 5.28 16 1.224E-06 6.712E-08 -17.149463 -3.336E-10 5.30 17 1.056E-06 4.591E-08 -17.149463 3.136E-10 5.29 18 3.845E-07 3.016E-08 -17.149463 -9.251E-10 5.29 19 2.677E-07 1.834E-08 -17.149463 8.517E-10 5.30 20 1.301E-07 1.066E-08 -17.149463 -3.761E-10 5.29 21 1.381E-07 1.440E-08 -17.149463 2.036E-10 5.29 22 1.563E-07 1.682E-08 -17.149463 -1.059E-10 5.30 23 1.536E-07 3.103E-08 -17.149463 -6.813E-11 5.29 24 9.291E-08 4.871E-09 -17.149463 3.164E-10 5.29 25 1.403E-07 9.349E-09 -17.149463 -9.548E-10 5.30 26 4.352E-08 6.940E-09 -17.149463 5.174E-10 5.29 27 4.910E-08 9.132E-09 -17.149463 -2.969E-10 5.29 28 1.905E-08 2.193E-09 -17.149463 3.621E-10 5.29 29 1.753E-08 1.447E-09 -17.149463 8.704E-11 5.37 30 1.543E-08 1.574E-09 -17.149463 -4.603E-10 5.38 31 1.476E-08 1.574E-09 -17.149463 2.929E-11 5.37 32 1.524E-08 1.395E-09 -17.149463 -1.838E-10 5.37 33 1.471E-08 1.279E-09 -17.149463 -3.187E-11 5.37 34 1.408E-08 1.379E-09 -17.149463 1.799E-10 5.37 35 1.300E-08 1.240E-09 -17.149463 9.100E-11 5.37 36 1.204E-08 1.126E-09 -17.149463 1.693E-10 5.38 37 1.163E-08 8.910E-10 -17.149463 8.657E-11 5.37 38 1.182E-08 7.997E-10 -17.149463 -1.371E-10 5.37 39 1.155E-08 8.028E-10 -17.149463 2.719E-11 5.37 40 1.147E-08 7.732E-10 -17.149463 -6.332E-11 5.38 41 1.073E-08 1.033E-09 -17.149463 1.339E-11 5.36 42 1.109E-08 8.263E-10 -17.149463 1.267E-11 5.37 43 1.140E-08 7.846E-10 -17.149463 1.496E-10 5.38 ODIIS| Insufficient progress; reset! 44 1.169E-08 7.557E-10 -17.149463 -7.851E-13 5.29 45 9.797E-09 1.641E-09 -17.149463 4.156E-11 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9639 12.0403 12.5913 -5.331E-04 -3.911E-04 1.259E-04 2 H 13.7459 13.7012 12.4042 4.485E-04 5.596E-04 -9.349E-05 3 H 11.1603 12.4038 12.7077 1.013E-04 -1.802E-04 1.814E-05 **************************************************************** *** TOTAL STEP NR. 4758 GEOMETRY STEP NR. 147 *** *** GNMAX= 5.595539E-04 [1.35E-01] ETOT= -17.149463 *** *** GNORM= 3.364915E-04 DETOT= -2.623E-06 *** *** CNSTR= 0.000000E+00 TCPU= 239.16 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149465 TO -17.149463 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0410093 PREDICTED STEP SIZE: 0.0820186 PERFORMED STEP SIZE: 0.0410093 INVERTING L-BFGS DIRECTION 1 1.340E-03 4.424E-04 -17.145562 3.901E-03 5.22 2 1.181E-03 1.254E-04 -17.149108 -3.546E-03 5.23 3 3.124E-04 6.882E-05 -17.149376 -2.681E-04 5.24 4 3.085E-04 2.685E-05 -17.149447 -7.079E-05 5.28 5 1.473E-04 9.957E-06 -17.149461 -1.454E-05 5.29 6 8.340E-05 4.271E-06 -17.149464 -2.809E-06 5.29 7 5.103E-05 2.650E-06 -17.149465 -7.730E-07 5.30 8 3.411E-05 1.904E-06 -17.149465 -3.281E-07 5.29 9 3.073E-05 1.178E-06 -17.149465 -1.879E-07 5.29 10 2.455E-05 6.948E-07 -17.149465 -8.940E-08 5.29 11 1.103E-05 3.808E-07 -17.149465 -2.303E-08 5.28 12 4.811E-06 2.209E-07 -17.149465 -4.841E-09 5.30 13 2.823E-06 1.213E-07 -17.149465 -7.796E-10 5.29 14 1.684E-06 7.239E-08 -17.149465 -1.160E-09 5.29 15 1.047E-06 4.815E-08 -17.149465 -5.069E-11 5.29 16 6.534E-07 3.417E-08 -17.149465 -5.890E-10 5.29 17 5.401E-07 2.356E-08 -17.149465 4.093E-10 5.29 18 2.008E-07 1.540E-08 -17.149465 -3.962E-10 5.29 19 1.402E-07 9.259E-09 -17.149465 3.922E-11 5.30 20 6.332E-08 5.447E-09 -17.149465 4.959E-10 5.29 21 5.955E-08 4.098E-09 -17.149465 -3.241E-10 5.29 22 5.834E-08 4.363E-09 -17.149465 -4.304E-11 5.29 23 5.873E-08 5.588E-09 -17.149465 -1.076E-10 5.29 24 6.256E-08 9.090E-09 -17.149465 3.919E-11 5.29 25 6.776E-08 9.262E-09 -17.149465 5.539E-10 5.29 26 5.750E-08 5.178E-09 -17.149465 -3.105E-10 5.28 27 6.307E-08 6.859E-09 -17.149465 -3.933E-10 5.29 28 1.902E-07 3.388E-08 -17.149465 2.365E-10 5.29 29 5.554E-07 9.419E-08 -17.149465 2.610E-10 5.29 30 4.360E-08 3.251E-09 -17.149465 -3.129E-10 5.28 31 3.387E-08 2.743E-09 -17.149465 -1.174E-10 5.29 32 2.681E-08 2.721E-09 -17.149465 -2.353E-11 5.29 33 2.006E-08 3.467E-09 -17.149465 2.730E-10 5.36 34 1.662E-08 2.703E-09 -17.149465 4.216E-10 5.36 35 1.762E-08 1.912E-09 -17.149465 -1.979E-10 5.37 36 1.739E-08 1.805E-09 -17.149465 1.941E-10 5.37 37 1.540E-08 1.474E-09 -17.149465 -3.543E-10 5.37 38 1.508E-08 1.310E-09 -17.149465 2.752E-10 5.37 39 1.471E-08 1.070E-09 -17.149465 -1.307E-10 5.37 40 1.420E-08 1.002E-09 -17.149465 1.225E-10 5.38 41 1.371E-08 8.998E-10 -17.149465 2.839E-12 5.37 42 1.311E-08 1.176E-09 -17.149465 -2.953E-10 5.37 43 1.287E-08 1.045E-09 -17.149465 -1.201E-10 5.37 44 1.037E-08 1.263E-09 -17.149465 -2.967E-10 5.37 45 9.688E-09 1.166E-09 -17.149465 -6.002E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9427 12.0595 12.5876 1.281E-04 -3.004E-04 1.451E-05 2 H 13.6798 13.7463 12.4715 9.158E-05 2.510E-04 -2.650E-05 3 H 11.1269 12.3719 12.6727 -2.143E-04 6.394E-05 1.836E-05 **************************************************************** *** TOTAL STEP NR. 4803 GEOMETRY STEP NR. 148 *** *** GNMAX= 3.004433E-04 [6.73E-02] ETOT= -17.149465 *** *** GNORM= 1.596185E-04 DETOT= -2.774E-06 *** *** CNSTR= 0.000000E+00 TCPU= 238.91 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149465 TO -17.149465 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1025233 PREDICTED STEP SIZE: 0.0678180 PERFORMED STEP SIZE: 0.0678180 1 1.216E-03 4.087E-04 -17.145697 3.769E-03 5.21 2 9.727E-04 1.040E-04 -17.149162 -3.465E-03 5.23 3 5.454E-04 5.193E-05 -17.149386 -2.248E-04 5.25 4 3.921E-04 2.091E-05 -17.149443 -5.693E-05 5.27 5 1.500E-04 1.045E-05 -17.149456 -1.288E-05 5.29 6 5.982E-05 6.411E-06 -17.149461 -4.609E-06 5.30 7 3.401E-05 4.371E-06 -17.149463 -2.358E-06 5.29 8 2.452E-05 2.845E-06 -17.149465 -1.324E-06 5.29 9 2.251E-05 1.489E-06 -17.149465 -5.603E-07 5.29 10 1.628E-05 8.061E-07 -17.149465 -1.051E-07 5.30 11 1.021E-05 4.558E-07 -17.149465 -1.980E-08 5.29 12 5.472E-06 2.724E-07 -17.149465 -4.998E-09 5.29 13 3.216E-06 1.578E-07 -17.149465 -2.440E-09 5.29 14 1.968E-06 1.025E-07 -17.149465 -9.358E-10 5.30 15 1.118E-06 7.069E-08 -17.149465 -5.462E-10 5.29 16 1.061E-06 4.865E-08 -17.149465 1.492E-10 5.29 17 3.781E-07 3.225E-08 -17.149465 -9.905E-11 5.29 18 3.557E-07 1.923E-08 -17.149465 -3.644E-10 5.30 19 7.956E-07 1.552E-07 -17.149465 2.099E-09 5.31 20 1.402E-07 6.541E-09 -17.149465 -1.618E-09 5.29 21 1.197E-07 5.207E-09 -17.149465 -5.224E-10 5.28 22 1.165E-07 5.272E-09 -17.149465 -1.712E-10 5.29 23 1.140E-07 6.547E-09 -17.149465 2.901E-10 5.29 24 1.075E-07 4.619E-09 -17.149465 -1.528E-13 5.29 25 1.034E-07 5.306E-09 -17.149465 -2.517E-10 5.29 26 1.110E-07 1.659E-08 -17.149465 1.284E-10 5.29 27 8.798E-08 5.754E-09 -17.149465 1.066E-10 5.29 28 7.882E-08 5.033E-09 -17.149465 1.775E-11 5.30 29 7.218E-08 3.831E-09 -17.149465 9.440E-11 5.29 30 6.608E-08 3.253E-09 -17.149465 1.243E-10 5.29 31 6.004E-08 2.955E-09 -17.149465 -9.485E-11 5.29 32 5.447E-08 2.699E-09 -17.149465 9.178E-11 5.29 33 5.220E-08 2.361E-09 -17.149465 -3.956E-11 5.30 34 4.801E-08 2.931E-09 -17.149465 -7.888E-10 5.29 35 4.376E-08 3.037E-09 -17.149465 5.902E-11 5.29 36 4.056E-08 2.422E-09 -17.149465 6.145E-10 5.29 37 3.557E-08 2.162E-09 -17.149465 2.516E-11 5.28 38 3.365E-08 1.743E-09 -17.149465 -4.514E-10 5.29 39 3.234E-08 1.618E-09 -17.149465 -2.602E-10 5.29 40 2.815E-08 1.833E-09 -17.149465 -6.902E-11 5.29 41 2.663E-08 2.047E-09 -17.149465 -5.500E-11 5.36 42 2.564E-08 2.574E-09 -17.149465 1.613E-10 5.37 43 3.232E-08 3.657E-09 -17.149465 4.223E-10 5.37 ODIIS| Insufficient progress; reset! 44 3.669E-08 4.469E-09 -17.149465 -5.608E-11 5.28 45 4.346E-08 2.340E-09 -17.149465 -4.053E-10 5.30 46 4.238E-08 1.824E-09 -17.149465 4.428E-10 5.33 47 1.179E-08 1.764E-09 -17.149465 -3.794E-10 5.35 48 9.098E-09 1.404E-09 -17.149465 1.626E-10 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9428 12.0530 12.5883 -2.650E-05 -7.641E-04 3.985E-05 2 H 13.6641 13.7508 12.5197 4.796E-04 8.131E-04 -4.341E-05 3 H 11.1215 12.3421 12.6402 -4.480E-04 -4.404E-05 2.202E-05 **************************************************************** *** TOTAL STEP NR. 4851 GEOMETRY STEP NR. 149 *** *** GNMAX= 8.131107E-04 [4.82E-02] ETOT= -17.149465 *** *** GNORM= 4.323537E-04 DETOT= 1.577E-07 *** *** CNSTR= 0.000000E+00 TCPU= 254.20 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149465 TO -17.149465 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0339090 PREDICTED STEP SIZE: 0.0678180 PERFORMED STEP SIZE: 0.0339090 INVERTING L-BFGS DIRECTION 1 6.034E-04 2.042E-04 -17.148527 9.385E-04 5.21 2 4.395E-04 5.193E-05 -17.149391 -8.641E-04 5.23 3 2.840E-04 2.537E-05 -17.149446 -5.471E-05 5.25 4 1.958E-04 1.029E-05 -17.149459 -1.380E-05 5.26 5 6.983E-05 5.152E-06 -17.149463 -3.170E-06 5.29 6 2.736E-05 3.183E-06 -17.149464 -1.132E-06 5.28 7 1.592E-05 2.173E-06 -17.149464 -5.813E-07 5.30 8 1.329E-05 1.403E-06 -17.149465 -3.267E-07 5.29 9 1.171E-05 7.346E-07 -17.149465 -1.368E-07 5.29 10 8.487E-06 3.953E-07 -17.149465 -2.663E-08 5.29 11 5.277E-06 2.255E-07 -17.149465 -4.360E-09 5.29 12 2.688E-06 1.341E-07 -17.149465 -1.361E-09 5.30 13 1.517E-06 7.857E-08 -17.149465 -5.431E-10 5.29 14 8.987E-07 5.128E-08 -17.149465 -2.174E-10 5.29 15 5.352E-07 3.558E-08 -17.149465 -4.734E-10 5.30 16 5.025E-07 2.453E-08 -17.149465 4.126E-11 5.29 17 1.778E-07 1.635E-08 -17.149465 9.652E-11 5.29 18 1.453E-07 1.140E-08 -17.149465 1.653E-10 5.29 19 1.312E-07 8.054E-09 -17.149465 1.899E-10 5.29 20 1.191E-07 5.708E-09 -17.149465 -4.534E-10 5.30 21 1.122E-07 5.225E-09 -17.149465 5.815E-11 5.29 22 1.073E-07 5.040E-09 -17.149465 -1.198E-10 5.29 23 1.004E-07 4.781E-09 -17.149465 4.637E-10 5.29 24 9.643E-08 4.639E-09 -17.149465 -1.782E-10 5.29 25 8.710E-08 4.226E-09 -17.149465 -2.078E-10 5.29 26 8.082E-08 3.715E-09 -17.149465 6.173E-10 5.29 27 7.629E-08 3.677E-09 -17.149465 -7.009E-10 5.30 28 7.040E-08 3.481E-09 -17.149465 3.247E-10 5.29 29 6.566E-08 3.272E-09 -17.149465 6.867E-11 5.29 30 6.130E-08 2.828E-09 -17.149465 8.446E-11 5.29 31 5.765E-08 2.719E-09 -17.149465 -2.278E-10 5.30 32 5.046E-08 2.798E-09 -17.149465 2.621E-10 5.29 33 4.884E-08 2.212E-09 -17.149465 -6.787E-10 5.29 34 4.443E-08 3.113E-09 -17.149465 2.081E-10 5.30 35 4.218E-08 2.147E-09 -17.149465 7.035E-11 5.29 36 3.928E-08 2.148E-09 -17.149465 -9.926E-11 5.29 37 3.713E-08 1.966E-09 -17.149465 9.274E-11 5.29 38 3.388E-08 2.100E-09 -17.149465 -9.416E-11 5.30 39 3.238E-08 2.589E-09 -17.149465 -2.967E-10 5.29 40 3.321E-08 3.482E-09 -17.149465 4.924E-10 5.29 41 4.110E-08 4.011E-09 -17.149465 -4.467E-10 5.29 ODIIS| Insufficient progress; reset! 42 3.622E-08 5.497E-09 -17.149465 5.471E-10 5.21 43 1.073E-08 1.903E-09 -17.149465 -1.164E-11 5.24 44 9.515E-09 1.421E-09 -17.149465 2.350E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9426 12.0627 12.5873 2.380E-04 -2.762E-04 1.651E-06 2 H 13.6876 13.7441 12.4474 3.061E-05 1.888E-04 -2.448E-05 3 H 11.1296 12.3868 12.6889 -2.630E-04 1.066E-04 2.267E-05 **************************************************************** *** TOTAL STEP NR. 4895 GEOMETRY STEP NR. 150 *** *** GNMAX= 2.762165E-04 [7.23E-02] ETOT= -17.149465 *** *** GNORM= 1.670520E-04 DETOT= 4.687E-07 *** *** CNSTR= 0.000000E+00 TCPU= 232.55 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149465 TO -17.149465 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0169545 PREDICTED STEP SIZE: 0.0339090 PERFORMED STEP SIZE: 0.0169545 INVERTING L-BFGS DIRECTION 1 3.031E-04 1.022E-04 -17.149230 2.344E-04 5.21 2 2.339E-04 2.597E-05 -17.149447 -2.166E-04 5.24 3 1.382E-04 1.279E-05 -17.149461 -1.382E-05 5.25 4 9.789E-05 5.165E-06 -17.149464 -3.480E-06 5.27 5 3.561E-05 2.593E-06 -17.149465 -7.930E-07 5.29 6 1.404E-05 1.594E-06 -17.149465 -2.853E-07 5.30 7 8.070E-06 1.087E-06 -17.149466 -1.472E-07 5.29 8 6.066E-06 7.047E-07 -17.149466 -8.121E-08 5.29 9 6.211E-06 3.682E-07 -17.149466 -3.488E-08 5.29 10 4.504E-06 1.985E-07 -17.149466 -6.338E-09 5.29 11 2.783E-06 1.131E-07 -17.149466 -8.067E-10 5.30 12 1.413E-06 6.755E-08 -17.149466 -9.576E-10 5.29 13 8.092E-07 3.941E-08 -17.149466 4.073E-10 5.29 14 2.514E-07 2.461E-08 -17.149466 -3.453E-10 5.29 15 1.274E-07 1.589E-08 -17.149466 4.099E-10 5.30 16 1.082E-07 1.012E-08 -17.149466 -2.950E-10 5.29 17 1.191E-07 1.266E-08 -17.149466 -2.703E-10 5.29 18 2.702E-07 4.458E-08 -17.149466 5.121E-10 5.29 19 2.392E-07 4.666E-08 -17.149466 3.876E-10 5.29 20 3.823E-07 5.694E-08 -17.149466 -7.824E-10 5.30 21 6.346E-08 8.153E-09 -17.149466 2.979E-10 5.29 22 4.144E-08 3.330E-09 -17.149466 -4.622E-10 5.29 23 3.939E-08 5.208E-09 -17.149466 1.902E-10 5.30 24 4.795E-08 6.464E-09 -17.149466 6.741E-11 5.29 25 5.394E-08 8.684E-09 -17.149466 3.482E-10 5.29 26 3.589E-08 2.940E-09 -17.149466 -1.822E-10 5.29 27 2.941E-08 5.525E-09 -17.149466 -1.272E-10 5.29 28 2.326E-08 3.517E-09 -17.149466 2.382E-10 5.37 29 2.290E-08 3.056E-09 -17.149466 -1.562E-10 5.37 30 2.381E-08 2.722E-09 -17.149466 -1.298E-10 5.37 31 2.568E-08 3.082E-09 -17.149466 -1.010E-10 5.37 32 2.044E-08 2.067E-09 -17.149466 -8.017E-11 5.38 33 2.201E-08 3.102E-09 -17.149466 5.078E-11 5.37 ODIIS| Insufficient progress; reset! 34 1.978E-08 1.571E-09 -17.149466 1.939E-10 5.29 35 1.304E-08 2.308E-09 -17.149466 4.959E-11 5.32 36 1.055E-08 1.410E-09 -17.149466 -2.677E-11 5.33 37 8.851E-09 1.612E-09 -17.149466 -6.381E-11 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9427 12.0578 12.5878 8.083E-05 -3.647E-04 2.152E-05 2 H 13.6759 13.7474 12.4836 1.558E-04 3.366E-04 -3.045E-05 3 H 11.1256 12.3644 12.6646 -2.313E-04 4.018E-05 1.846E-05 **************************************************************** *** TOTAL STEP NR. 4932 GEOMETRY STEP NR. 151 *** *** GNMAX= 3.646850E-04 [3.61E-02] ETOT= -17.149466 *** *** GNORM= 1.926418E-04 DETOT= -8.241E-07 *** *** CNSTR= 0.000000E+00 TCPU= 196.24 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149465 TO -17.149466 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0423862 PREDICTED STEP SIZE: 0.0495220 PERFORMED STEP SIZE: 0.0423862 1 8.604E-04 3.122E-04 -17.147405 2.060E-03 5.21 2 7.256E-04 8.338E-05 -17.149295 -1.889E-03 5.23 3 3.049E-04 4.267E-05 -17.149423 -1.279E-04 5.26 4 2.511E-04 1.694E-05 -17.149455 -3.237E-05 5.27 5 9.521E-05 7.791E-06 -17.149462 -7.156E-06 5.29 6 4.117E-05 4.329E-06 -17.149464 -2.252E-06 5.29 7 3.110E-05 2.914E-06 -17.149465 -1.022E-06 5.29 8 2.807E-05 2.009E-06 -17.149466 -5.187E-07 5.29 9 2.996E-05 1.135E-06 -17.149466 -2.528E-07 5.30 10 2.099E-05 6.661E-07 -17.149466 -6.466E-08 5.29 11 1.133E-05 3.948E-07 -17.149466 -1.431E-08 5.29 12 4.290E-06 2.346E-07 -17.149466 -3.954E-09 5.29 13 2.748E-06 1.265E-07 -17.149466 -8.030E-10 5.30 14 1.630E-06 7.618E-08 -17.149466 -9.875E-10 5.29 15 9.800E-07 5.068E-08 -17.149466 -3.162E-10 5.28 16 8.330E-07 3.510E-08 -17.149466 -3.445E-10 5.29 17 7.907E-07 2.376E-08 -17.149466 3.791E-10 5.30 18 2.739E-07 1.623E-08 -17.149466 2.835E-10 5.28 19 1.517E-07 1.153E-08 -17.149466 -3.912E-10 5.29 20 1.491E-07 1.187E-08 -17.149466 -8.384E-11 5.29 21 1.454E-07 1.267E-08 -17.149466 1.689E-10 5.29 22 1.450E-07 1.216E-08 -17.149466 -3.327E-11 5.30 23 1.482E-07 1.394E-08 -17.149466 -5.462E-10 5.30 24 1.327E-07 1.150E-08 -17.149466 4.243E-10 5.29 25 1.189E-07 8.936E-09 -17.149466 -2.750E-10 5.29 26 1.119E-07 8.183E-09 -17.149466 3.299E-10 5.29 27 1.055E-07 7.271E-09 -17.149466 -2.787E-11 5.29 28 9.863E-08 6.613E-09 -17.149466 -2.269E-10 5.29 29 9.465E-08 6.417E-09 -17.149466 1.403E-10 5.30 30 8.752E-08 5.626E-09 -17.149466 1.865E-10 5.29 31 8.173E-08 4.774E-09 -17.149466 -5.348E-10 5.29 32 7.561E-08 4.403E-09 -17.149466 2.090E-10 5.28 33 6.930E-08 4.016E-09 -17.149466 2.906E-10 5.29 34 6.518E-08 3.404E-09 -17.149466 1.730E-10 5.30 35 6.132E-08 3.288E-09 -17.149466 -3.262E-10 5.29 36 5.479E-08 2.817E-09 -17.149466 -4.941E-10 5.29 37 5.166E-08 3.087E-09 -17.149466 3.109E-10 5.29 38 5.213E-08 2.690E-09 -17.149466 -4.255E-11 5.29 39 4.953E-08 2.752E-09 -17.149466 2.545E-10 5.30 40 4.931E-08 2.243E-09 -17.149466 -1.225E-10 5.29 41 4.392E-08 2.875E-09 -17.149466 6.313E-10 5.30 42 4.038E-08 2.971E-09 -17.149466 -5.212E-10 5.29 43 4.471E-08 2.916E-09 -17.149466 4.554E-10 5.29 44 4.509E-08 2.587E-09 -17.149466 1.451E-10 5.30 45 4.415E-08 2.256E-09 -17.149466 -3.952E-10 5.28 46 4.024E-08 2.444E-09 -17.149466 1.276E-10 5.29 47 3.872E-08 2.083E-09 -17.149466 -5.122E-10 5.29 48 3.773E-08 1.969E-09 -17.149466 -1.869E-10 5.29 49 3.155E-08 2.445E-09 -17.149466 5.721E-10 5.29 50 2.973E-08 1.761E-09 -17.149466 -1.108E-10 5.29 51 2.818E-08 1.728E-09 -17.149466 -2.340E-10 5.38 52 2.419E-08 2.394E-09 -17.149466 3.866E-10 5.37 53 2.328E-08 1.479E-09 -17.149466 -1.482E-10 5.37 54 2.153E-08 1.503E-09 -17.149466 -2.578E-10 5.37 55 1.805E-08 1.824E-09 -17.149466 2.201E-11 5.37 56 1.685E-08 2.284E-09 -17.149466 1.901E-10 5.37 57 1.517E-08 1.408E-09 -17.149466 1.094E-12 5.37 58 1.422E-08 1.119E-09 -17.149466 2.898E-11 5.38 59 1.417E-08 1.028E-09 -17.149466 -8.622E-11 5.39 60 1.381E-08 9.076E-10 -17.149466 -4.498E-11 5.37 61 1.298E-08 1.319E-09 -17.149466 3.226E-10 5.37 62 1.224E-08 1.052E-09 -17.149466 1.509E-10 5.37 63 1.163E-08 9.697E-10 -17.149466 -7.812E-11 5.38 64 1.141E-08 1.033E-09 -17.149466 7.665E-11 5.37 65 1.149E-08 9.648E-10 -17.149466 3.780E-12 5.37 66 1.092E-08 8.459E-10 -17.149466 -2.755E-11 5.38 67 1.036E-08 9.438E-10 -17.149466 -1.184E-11 5.37 68 9.422E-09 1.120E-09 -17.149466 -2.892E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9372 12.0553 12.5873 4.901E-05 -2.609E-04 1.137E-05 2 H 13.6653 13.7486 12.5149 2.083E-04 2.936E-04 -2.202E-05 3 H 11.1178 12.3529 12.6428 -2.567E-04 -2.424E-05 1.606E-05 **************************************************************** *** TOTAL STEP NR. 5000 GEOMETRY STEP NR. 152 *** *** GNMAX= 2.935699E-04 [3.13E-02] ETOT= -17.149466 *** *** GNORM= 1.723620E-04 DETOT= -5.169E-07 *** *** CNSTR= 0.000000E+00 TCPU= 361.11 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149466 TO -17.149466 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0847725 PREDICTED STEP SIZE: 0.0439015 PERFORMED STEP SIZE: 0.0439015 1 1.566E-03 5.104E-04 -17.144392 5.074E-03 5.22 2 1.477E-03 1.460E-04 -17.148991 -4.599E-03 5.23 3 3.515E-04 8.165E-05 -17.149343 -3.522E-04 5.25 4 3.521E-04 3.095E-05 -17.149441 -9.809E-05 5.28 5 1.374E-04 1.182E-05 -17.149460 -1.902E-05 5.29 6 5.326E-05 5.054E-06 -17.149464 -3.928E-06 5.29 7 3.051E-05 3.238E-06 -17.149465 -1.098E-06 5.29 8 2.528E-05 2.367E-06 -17.149466 -5.079E-07 5.28 9 2.897E-05 1.474E-06 -17.149466 -3.282E-07 5.30 10 2.672E-05 8.576E-07 -17.149466 -1.582E-07 5.29 11 1.536E-05 4.815E-07 -17.149466 -3.420E-08 5.29 12 5.951E-06 2.796E-07 -17.149466 -6.790E-09 5.29 13 4.655E-06 1.379E-07 -17.149466 -2.210E-09 5.29 14 2.657E-06 7.192E-08 -17.149466 -6.812E-10 5.29 15 1.379E-06 4.284E-08 -17.149466 1.936E-10 5.30 16 3.553E-07 2.659E-08 -17.149466 -2.427E-10 5.28 17 1.873E-07 1.845E-08 -17.149466 -1.093E-10 5.29 18 4.637E-07 4.515E-08 -17.149466 3.232E-10 5.30 19 2.944E-07 4.060E-08 -17.149466 2.770E-10 5.29 20 3.332E-07 4.442E-08 -17.149466 -6.830E-10 5.29 21 1.308E-07 9.933E-09 -17.149466 4.936E-11 5.30 22 1.196E-07 6.071E-09 -17.149466 -3.255E-11 5.29 23 1.175E-07 6.003E-09 -17.149466 2.756E-10 5.29 24 1.141E-07 5.810E-09 -17.149466 -1.011E-09 5.29 25 1.101E-07 5.705E-09 -17.149466 9.339E-10 5.29 26 1.063E-07 5.530E-09 -17.149466 3.951E-10 5.29 27 1.013E-07 4.597E-09 -17.149466 -5.542E-10 5.29 28 9.455E-08 4.170E-09 -17.149466 -1.508E-10 5.29 29 8.894E-08 4.035E-09 -17.149466 1.033E-10 5.29 30 8.570E-08 3.856E-09 -17.149466 -3.489E-10 5.29 31 7.869E-08 3.684E-09 -17.149466 1.755E-10 5.29 32 7.368E-08 3.380E-09 -17.149466 3.383E-10 5.29 33 6.811E-08 2.981E-09 -17.149466 -2.569E-10 5.29 34 6.280E-08 2.835E-09 -17.149466 -6.832E-11 5.30 35 5.785E-08 2.923E-09 -17.149466 2.238E-10 5.29 36 5.627E-08 2.546E-09 -17.149466 -2.920E-10 5.29 37 5.231E-08 2.715E-09 -17.149466 -1.005E-10 5.29 38 4.763E-08 2.755E-09 -17.149466 -7.505E-11 5.29 39 4.188E-08 2.658E-09 -17.149466 3.037E-10 5.30 40 4.039E-08 3.397E-09 -17.149466 -2.917E-10 5.29 41 4.029E-08 2.581E-09 -17.149466 1.594E-11 5.30 42 3.888E-08 2.312E-09 -17.149466 4.065E-10 5.29 43 3.722E-08 1.968E-09 -17.149466 9.396E-11 5.30 44 3.611E-08 1.942E-09 -17.149466 1.517E-10 5.29 45 3.397E-08 1.717E-09 -17.149466 1.663E-10 5.29 46 3.298E-08 1.652E-09 -17.149466 -3.985E-10 5.29 47 3.195E-08 1.583E-09 -17.149466 -2.931E-10 5.30 48 2.848E-08 2.107E-09 -17.149466 5.320E-10 5.29 49 2.755E-08 1.538E-09 -17.149466 2.653E-10 5.37 50 2.683E-08 1.369E-09 -17.149466 -1.768E-10 5.37 51 2.535E-08 1.365E-09 -17.149466 -3.318E-10 5.38 52 2.221E-08 2.024E-09 -17.149466 1.467E-10 5.37 53 2.141E-08 1.511E-09 -17.149466 2.146E-10 5.37 54 2.105E-08 1.261E-09 -17.149466 -9.043E-11 5.38 55 2.026E-08 1.244E-09 -17.149466 6.911E-11 5.37 56 1.912E-08 1.303E-09 -17.149466 -3.102E-11 5.38 57 1.844E-08 1.322E-09 -17.149466 -1.345E-11 5.38 58 1.608E-08 1.815E-09 -17.149466 -5.050E-10 5.37 59 1.558E-08 1.642E-09 -17.149466 2.018E-10 5.37 60 1.490E-08 1.327E-09 -17.149466 -6.943E-11 5.37 61 1.438E-08 1.131E-09 -17.149466 -1.082E-10 5.37 62 1.281E-08 1.239E-09 -17.149466 1.052E-10 5.37 63 1.157E-08 1.409E-09 -17.149466 3.258E-12 5.38 64 1.099E-08 1.073E-09 -17.149466 8.052E-11 5.37 65 1.046E-08 9.573E-10 -17.149466 -8.243E-11 5.36 66 1.018E-08 1.016E-09 -17.149466 -2.744E-11 5.37 67 9.481E-09 1.016E-09 -17.149466 5.267E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9377 12.0440 12.5876 -4.295E-04 -6.509E-04 3.000E-05 2 H 13.6673 13.7385 12.5458 2.175E-04 6.214E-04 -1.825E-05 3 H 11.1190 12.3438 12.6173 2.127E-04 2.142E-05 -8.400E-07 **************************************************************** *** TOTAL STEP NR. 5067 GEOMETRY STEP NR. 153 *** *** GNMAX= 6.509475E-04 [3.09E-02] ETOT= -17.149466 *** *** GNORM= 3.477824E-04 DETOT= 6.119E-08 *** *** CNSTR= 0.000000E+00 TCPU= 355.91 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149466 TO -17.149466 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0219508 PREDICTED STEP SIZE: 0.0439015 PERFORMED STEP SIZE: 0.0219508 INVERTING L-BFGS DIRECTION 1 7.850E-04 2.553E-04 -17.148199 1.268E-03 5.21 2 7.028E-04 7.279E-05 -17.149349 -1.150E-03 5.24 3 1.792E-04 4.030E-05 -17.149435 -8.658E-05 5.25 4 1.697E-04 1.541E-05 -17.149459 -2.392E-05 5.27 5 6.651E-05 5.776E-06 -17.149464 -4.755E-06 5.29 6 2.482E-05 2.516E-06 -17.149465 -9.471E-07 5.30 7 1.357E-05 1.612E-06 -17.149465 -2.741E-07 5.29 8 1.153E-05 1.170E-06 -17.149465 -1.273E-07 5.29 9 1.306E-05 7.265E-07 -17.149466 -8.190E-08 5.30 10 1.227E-05 4.184E-07 -17.149466 -3.860E-08 5.29 11 7.294E-06 2.361E-07 -17.149466 -8.776E-09 5.29 12 2.792E-06 1.373E-07 -17.149466 -1.735E-09 5.29 13 2.369E-06 6.938E-08 -17.149466 -3.393E-10 5.29 14 1.365E-06 3.657E-08 -17.149466 1.887E-10 5.30 15 4.881E-07 2.056E-08 -17.149466 -5.438E-10 5.29 16 8.432E-08 1.251E-08 -17.149466 2.303E-10 5.30 17 7.616E-08 8.038E-09 -17.149466 -4.482E-10 5.29 18 8.057E-08 9.887E-09 -17.149466 3.403E-10 5.28 19 8.300E-08 1.041E-08 -17.149466 6.816E-11 5.29 20 8.925E-08 1.205E-08 -17.149466 -4.767E-11 5.30 21 5.788E-07 1.035E-07 -17.149466 5.171E-10 5.29 22 6.462E-08 4.518E-09 -17.149466 -4.789E-10 5.29 23 6.302E-08 3.435E-09 -17.149466 -5.667E-10 5.29 24 5.855E-08 3.035E-09 -17.149466 6.619E-10 5.29 25 5.573E-08 3.249E-09 -17.149466 -2.443E-10 5.29 26 4.977E-08 3.191E-09 -17.149466 -4.169E-10 5.29 27 5.052E-08 5.615E-09 -17.149466 7.710E-10 5.30 28 4.418E-08 6.327E-09 -17.149466 -6.526E-10 5.29 29 4.040E-08 2.811E-09 -17.149466 -5.311E-11 5.29 30 3.680E-08 2.052E-09 -17.149466 4.862E-10 5.30 31 2.321E-08 4.892E-09 -17.149466 -1.352E-10 5.29 32 2.766E-08 1.952E-09 -17.149466 -4.619E-12 5.37 33 1.961E-08 3.577E-09 -17.149466 1.997E-10 5.37 34 2.403E-08 1.645E-09 -17.149466 -5.447E-10 5.37 35 2.349E-08 1.452E-09 -17.149466 -1.003E-10 5.37 36 1.848E-08 1.534E-09 -17.149466 3.870E-10 5.38 37 1.662E-08 1.479E-09 -17.149466 7.688E-11 5.37 38 1.589E-08 1.201E-09 -17.149466 1.374E-10 5.36 39 1.566E-08 1.062E-09 -17.149466 -3.132E-10 5.37 40 1.494E-08 1.003E-09 -17.149466 1.268E-11 5.37 41 1.425E-08 1.020E-09 -17.149466 2.301E-11 5.38 42 1.336E-08 9.199E-10 -17.149466 7.505E-11 5.37 43 1.308E-08 7.904E-10 -17.149466 -4.319E-11 5.37 44 1.256E-08 8.513E-10 -17.149466 -5.937E-12 5.38 45 1.116E-08 1.030E-09 -17.149466 1.328E-11 5.37 46 1.075E-08 1.004E-09 -17.149466 -1.404E-10 5.37 47 1.054E-08 8.776E-10 -17.149466 2.011E-11 5.37 48 1.036E-08 8.570E-10 -17.149466 -3.556E-11 5.38 49 9.995E-09 8.531E-10 -17.149466 1.002E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9369 12.0610 12.5872 3.038E-04 -1.371E-04 -5.683E-06 2 H 13.6643 13.7537 12.4994 2.552E-04 2.069E-04 -2.573E-05 3 H 11.1172 12.3575 12.6556 -5.585E-04 -5.348E-05 3.359E-05 **************************************************************** *** TOTAL STEP NR. 5116 GEOMETRY STEP NR. 154 *** *** GNMAX= 5.585425E-04 [4.64E-02] ETOT= -17.149466 *** *** GNORM= 2.439802E-04 DETOT= 5.399E-07 *** *** CNSTR= 0.000000E+00 TCPU= 260.57 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149466 TO -17.149466 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0109754 PREDICTED STEP SIZE: 0.0219508 PERFORMED STEP SIZE: 0.0109754 INVERTING L-BFGS DIRECTION 1 3.921E-04 1.276E-04 -17.149149 3.163E-04 5.21 2 3.606E-04 3.642E-05 -17.149437 -2.877E-04 5.22 3 8.978E-05 2.023E-05 -17.149459 -2.176E-05 5.26 4 8.818E-05 7.638E-06 -17.149465 -6.022E-06 5.27 5 3.383E-05 2.909E-06 -17.149466 -1.166E-06 5.29 6 1.256E-05 1.259E-06 -17.149466 -2.401E-07 5.29 7 6.529E-06 8.053E-07 -17.149466 -6.855E-08 5.29 8 5.583E-06 5.868E-07 -17.149466 -3.133E-08 5.29 9 6.341E-06 3.650E-07 -17.149466 -2.011E-08 5.30 10 5.882E-06 2.119E-07 -17.149466 -1.027E-08 5.29 11 3.426E-06 1.194E-07 -17.149466 -1.882E-09 5.29 12 1.189E-06 6.959E-08 -17.149466 -7.287E-10 5.28 13 9.705E-07 3.474E-08 -17.149466 1.557E-10 5.29 14 2.456E-07 1.773E-08 -17.149466 3.324E-10 5.28 15 8.483E-08 9.387E-09 -17.149466 -7.881E-10 5.30 16 2.367E-07 2.405E-08 -17.149466 -9.290E-11 5.29 17 3.544E-08 2.867E-09 -17.149466 3.326E-10 5.30 18 2.286E-08 2.968E-09 -17.149466 1.608E-10 5.29 19 2.136E-08 2.171E-09 -17.149466 -1.690E-11 5.37 20 1.909E-08 2.518E-09 -17.149466 4.296E-11 5.38 21 1.871E-08 1.774E-09 -17.149466 -3.033E-11 5.37 22 1.398E-08 2.462E-09 -17.149466 1.782E-10 5.37 23 1.343E-08 1.685E-09 -17.149466 2.539E-10 5.38 24 1.268E-08 1.563E-09 -17.149466 1.047E-11 5.37 25 1.257E-08 1.496E-09 -17.149466 -3.532E-10 5.37 26 1.162E-08 1.423E-09 -17.149466 -1.006E-11 5.37 27 1.116E-08 1.861E-09 -17.149466 -2.010E-10 5.37 28 1.041E-08 1.830E-09 -17.149466 4.135E-10 5.37 29 1.053E-08 1.486E-09 -17.149466 -5.002E-11 5.37 30 1.017E-08 1.596E-09 -17.149466 1.564E-11 5.37 31 9.728E-09 1.459E-09 -17.149466 -1.714E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9373 12.0525 12.5874 -7.458E-05 -3.407E-04 1.809E-05 2 H 13.6658 13.7461 12.5226 1.977E-04 3.562E-04 -2.094E-05 3 H 11.1181 12.3507 12.6364 -1.224E-04 -1.123E-05 9.772E-06 **************************************************************** *** TOTAL STEP NR. 5147 GEOMETRY STEP NR. 155 *** *** GNMAX= 3.562277E-04 [2.32E-02] ETOT= -17.149466 *** *** GNORM= 1.836635E-04 DETOT= -7.329E-07 *** *** CNSTR= 0.000000E+00 TCPU= 164.90 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149466 TO -17.149466 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0274385 PREDICTED STEP SIZE: 0.0236688 PERFORMED STEP SIZE: 0.0236688 1 5.527E-04 2.074E-04 -17.148616 8.508E-04 5.21 2 4.752E-04 5.731E-05 -17.149393 -7.776E-04 5.23 3 1.822E-04 3.004E-05 -17.149448 -5.435E-05 5.26 4 1.573E-04 1.126E-05 -17.149462 -1.479E-05 5.27 5 5.771E-05 4.867E-06 -17.149465 -2.896E-06 5.29 6 2.290E-05 2.529E-06 -17.149466 -7.961E-07 5.30 7 1.242E-05 1.706E-06 -17.149466 -3.143E-07 5.29 8 1.022E-05 1.196E-06 -17.149466 -1.622E-07 5.29 9 1.195E-05 6.939E-07 -17.149467 -9.229E-08 5.30 10 9.321E-06 4.063E-07 -17.149467 -2.862E-08 5.29 11 5.646E-06 2.442E-07 -17.149467 -5.285E-09 5.29 12 1.988E-06 1.458E-07 -17.149467 -1.592E-09 5.29 13 1.606E-06 7.429E-08 -17.149467 -8.966E-10 5.31 14 8.947E-07 4.024E-08 -17.149467 3.963E-10 5.29 15 3.663E-07 2.331E-08 -17.149467 2.917E-11 5.30 16 1.273E-07 1.512E-08 -17.149467 -1.567E-10 5.29 17 1.300E-07 1.876E-08 -17.149467 -8.844E-11 5.29 18 2.404E-07 3.913E-08 -17.149467 1.083E-09 5.29 19 2.156E-07 4.121E-08 -17.149467 -7.302E-10 5.29 20 4.187E-07 5.915E-08 -17.149467 2.184E-10 5.29 21 1.535E-07 8.322E-09 -17.149467 -8.010E-10 5.30 22 1.262E-07 6.538E-09 -17.149467 2.361E-10 5.29 23 1.157E-07 5.190E-09 -17.149467 4.153E-10 5.29 24 1.040E-07 4.323E-09 -17.149467 -2.269E-10 5.29 25 9.708E-08 3.824E-09 -17.149467 -3.240E-10 5.29 26 9.082E-08 4.202E-09 -17.149467 6.995E-10 5.29 27 8.635E-08 3.692E-09 -17.149467 -1.619E-10 5.30 28 8.275E-08 3.442E-09 -17.149467 -5.940E-11 5.29 29 7.632E-08 3.752E-09 -17.149467 3.719E-10 5.30 30 6.893E-08 3.227E-09 -17.149467 -5.009E-10 5.29 31 6.330E-08 2.891E-09 -17.149467 -5.182E-11 5.29 32 5.902E-08 3.403E-09 -17.149467 -2.600E-10 5.29 33 5.862E-08 5.230E-09 -17.149467 -1.901E-10 5.29 34 5.700E-08 5.758E-09 -17.149467 2.553E-10 5.30 35 5.157E-08 4.270E-09 -17.149467 1.360E-11 5.29 36 6.426E-08 1.246E-08 -17.149467 1.524E-10 5.28 ODIIS| Insufficient progress; reset! 37 3.051E-08 2.408E-09 -17.149467 9.038E-11 5.22 38 1.766E-08 2.345E-09 -17.149467 1.070E-10 5.24 39 1.543E-08 1.639E-09 -17.149467 -5.349E-10 5.33 40 1.330E-08 1.646E-09 -17.149467 4.784E-10 5.35 41 1.155E-08 1.315E-09 -17.149467 -2.334E-10 5.37 42 1.135E-08 1.241E-09 -17.149467 1.566E-10 5.37 43 1.068E-08 1.079E-09 -17.149467 7.009E-11 5.37 44 1.040E-08 1.101E-09 -17.149467 -1.747E-10 5.37 45 1.014E-08 1.193E-09 -17.149467 2.264E-10 5.37 46 9.671E-09 1.298E-09 -17.149467 1.129E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9347 12.0490 12.5881 -2.831E-05 -4.532E-05 1.853E-05 2 H 13.6674 13.7405 12.5396 4.839E-05 5.397E-05 -6.479E-06 3 H 11.1160 12.3513 12.6218 -2.176E-05 -9.513E-06 4.748E-06 **************************************************************** *** TOTAL STEP NR. 5193 GEOMETRY STEP NR. 156 *** *** GNMAX= 5.397399E-05 [1.70E-02] ETOT= -17.149467 *** *** GNORM= 3.176669E-05 DETOT= -2.987E-07 *** *** CNSTR= 0.000000E+00 TCPU= 243.71 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149466 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0548769 PREDICTED STEP SIZE: 0.0386973 PERFORMED STEP SIZE: 0.0386973 1 7.691E-04 2.699E-04 -17.147915 1.551E-03 5.21 2 5.894E-04 7.136E-05 -17.149340 -1.424E-03 5.24 3 2.942E-04 3.606E-05 -17.149434 -9.421E-05 5.25 4 2.159E-04 1.438E-05 -17.149458 -2.416E-05 5.27 5 7.935E-05 6.729E-06 -17.149463 -5.384E-06 5.29 6 3.797E-05 3.882E-06 -17.149465 -1.757E-06 5.29 7 2.930E-05 2.651E-06 -17.149466 -8.359E-07 5.29 8 2.669E-05 1.801E-06 -17.149466 -4.512E-07 5.29 9 2.882E-05 9.982E-07 -17.149467 -2.133E-07 5.29 10 1.984E-05 5.713E-07 -17.149467 -4.974E-08 5.29 11 1.058E-05 3.351E-07 -17.149467 -9.693E-09 5.29 12 4.261E-06 1.957E-07 -17.149467 -2.346E-09 5.30 13 2.504E-06 1.055E-07 -17.149467 -9.899E-10 5.29 14 1.462E-06 6.355E-08 -17.149467 -6.896E-10 5.30 15 8.548E-07 4.243E-08 -17.149467 -7.140E-10 5.29 16 7.309E-07 2.956E-08 -17.149467 5.442E-10 5.29 17 2.640E-07 2.018E-08 -17.149467 -2.757E-10 5.30 18 2.622E-07 1.255E-08 -17.149467 5.161E-11 5.29 19 1.335E-07 7.448E-09 -17.149467 2.350E-10 5.29 20 1.164E-07 5.411E-09 -17.149467 2.758E-10 5.29 21 1.025E-07 4.160E-09 -17.149467 -5.924E-10 5.30 22 9.610E-08 3.687E-09 -17.149467 3.353E-10 5.29 23 9.143E-08 3.707E-09 -17.149467 -2.259E-10 5.29 24 8.628E-08 3.896E-09 -17.149467 -6.238E-11 5.30 25 8.285E-08 4.264E-09 -17.149467 -2.676E-10 5.29 26 7.252E-08 4.737E-09 -17.149467 4.935E-10 5.29 27 6.732E-08 2.990E-09 -17.149467 -3.136E-10 5.29 28 6.410E-08 2.932E-09 -17.149467 -9.497E-11 5.29 29 6.191E-08 3.569E-09 -17.149467 3.048E-12 5.30 30 5.647E-08 2.874E-09 -17.149467 3.782E-10 5.29 31 5.297E-08 2.485E-09 -17.149467 -3.113E-10 5.29 32 4.555E-08 2.884E-09 -17.149467 -1.830E-10 5.30 33 4.400E-08 2.507E-09 -17.149467 1.246E-10 5.29 34 4.193E-08 2.385E-09 -17.149467 1.063E-09 5.29 35 3.991E-08 2.040E-09 -17.149467 -3.467E-10 5.29 36 2.944E-08 3.533E-09 -17.149467 -6.670E-10 5.29 37 3.206E-08 3.117E-09 -17.149467 3.718E-10 5.38 38 3.222E-08 1.419E-09 -17.149467 1.974E-10 5.37 39 2.821E-08 2.069E-09 -17.149467 -4.316E-10 5.37 40 2.769E-08 2.132E-09 -17.149467 -3.832E-11 5.38 41 2.781E-08 2.340E-09 -17.149467 -6.426E-11 5.37 42 2.714E-08 2.314E-09 -17.149467 1.117E-10 5.37 43 2.860E-08 2.043E-09 -17.149467 7.720E-11 5.38 ODIIS| Insufficient progress; reset! 44 2.631E-08 1.886E-09 -17.149467 -2.149E-11 5.29 45 1.586E-08 2.425E-09 -17.149467 9.617E-11 5.31 46 1.320E-08 1.590E-09 -17.149467 4.005E-11 5.33 47 1.184E-08 1.485E-09 -17.149467 -4.263E-10 5.36 48 1.082E-08 1.461E-09 -17.149467 -4.076E-11 5.37 49 1.065E-08 1.422E-09 -17.149467 4.717E-11 5.37 50 1.113E-08 1.139E-09 -17.149467 1.020E-10 5.37 51 1.049E-08 1.170E-09 -17.149467 -1.670E-10 5.37 52 9.495E-09 1.274E-09 -17.149467 2.430E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9297 12.0486 12.5871 4.762E-05 -2.446E-04 5.908E-06 2 H 13.6582 13.7430 12.5689 1.561E-04 2.459E-04 -4.810E-06 3 H 11.1094 12.3452 12.6007 -2.094E-04 -2.781E-06 3.472E-06 **************************************************************** *** TOTAL STEP NR. 5245 GEOMETRY STEP NR. 157 *** *** GNMAX= 2.458640E-04 [2.93E-02] ETOT= -17.149467 *** *** GNORM= 1.456286E-04 DETOT= -5.998E-08 *** *** CNSTR= 0.000000E+00 TCPU= 276.12 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1097538 PREDICTED STEP SIZE: 0.0102398 PERFORMED STEP SIZE: 0.0102398 1 1.832E-04 7.419E-05 -17.149349 1.176E-04 5.21 2 1.969E-04 1.984E-05 -17.149457 -1.077E-04 5.24 3 8.417E-05 1.038E-05 -17.149464 -7.392E-06 5.25 4 6.540E-05 4.062E-06 -17.149466 -1.919E-06 5.27 5 2.514E-05 1.847E-06 -17.149467 -4.099E-07 5.30 6 9.892E-06 1.030E-06 -17.149467 -1.267E-07 5.28 7 5.342E-06 7.068E-07 -17.149467 -5.800E-08 5.30 8 4.104E-06 4.945E-07 -17.149467 -3.126E-08 5.29 9 4.025E-06 2.700E-07 -17.149467 -1.703E-08 5.29 10 2.955E-06 1.467E-07 -17.149467 -3.601E-09 5.28 11 1.863E-06 8.083E-08 -17.149467 -1.014E-09 5.29 12 7.989E-07 4.704E-08 -17.149467 1.687E-10 5.29 13 3.424E-07 2.407E-08 -17.149467 -1.810E-10 5.29 14 1.925E-07 1.318E-08 -17.149467 -6.866E-10 5.29 15 1.194E-07 1.663E-08 -17.149467 5.166E-10 5.30 16 5.874E-08 4.050E-09 -17.149467 2.411E-10 5.29 17 5.457E-08 3.423E-09 -17.149467 -5.683E-10 5.30 18 4.677E-08 2.941E-09 -17.149467 1.457E-10 5.29 19 4.706E-08 2.968E-09 -17.149467 3.006E-10 5.29 20 4.275E-08 2.761E-09 -17.149467 -2.512E-10 5.30 21 3.682E-08 4.252E-09 -17.149467 -1.176E-10 5.29 22 3.640E-08 2.482E-09 -17.149467 2.842E-10 5.29 23 3.524E-08 1.973E-09 -17.149467 1.986E-10 5.29 24 3.071E-08 2.085E-09 -17.149467 5.082E-10 5.30 25 3.019E-08 2.143E-09 -17.149467 -4.148E-10 5.29 26 3.178E-08 1.830E-09 -17.149467 -1.070E-10 5.29 27 2.862E-08 2.086E-09 -17.149467 2.434E-10 5.30 28 2.997E-08 1.811E-09 -17.149467 1.821E-10 5.37 29 2.984E-08 1.671E-09 -17.149467 -1.281E-10 5.37 30 2.941E-08 1.971E-09 -17.149467 -2.920E-10 5.37 31 2.896E-08 1.972E-09 -17.149467 1.317E-10 5.38 32 2.857E-08 1.670E-09 -17.149467 -1.366E-10 5.37 33 2.699E-08 1.827E-09 -17.149467 1.332E-10 5.37 34 2.532E-08 1.391E-09 -17.149467 1.382E-10 5.37 35 2.229E-08 1.636E-09 -17.149467 -1.884E-10 5.38 36 2.100E-08 1.564E-09 -17.149467 -2.014E-10 5.37 37 2.007E-08 1.654E-09 -17.149467 3.174E-10 5.37 38 1.882E-08 1.195E-09 -17.149467 1.056E-10 5.37 39 1.601E-08 1.319E-09 -17.149467 -3.167E-10 5.38 40 1.573E-08 1.216E-09 -17.149467 -1.193E-10 5.37 41 1.437E-08 1.522E-09 -17.149467 -1.179E-10 5.38 42 1.501E-08 1.685E-09 -17.149467 -4.974E-14 5.36 43 1.509E-08 2.148E-09 -17.149467 -2.789E-10 5.38 ODIIS| Insufficient progress; reset! 44 1.326E-08 2.369E-09 -17.149467 1.696E-10 5.30 45 1.120E-08 1.911E-09 -17.149467 1.378E-11 5.31 46 8.435E-09 1.243E-09 -17.149467 1.028E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9300 12.0497 12.5864 1.002E-05 -8.075E-05 -4.301E-06 2 H 13.6594 13.7432 12.5612 2.897E-05 6.463E-05 -3.391E-06 3 H 11.1104 12.3484 12.6064 -4.443E-05 1.631E-05 2.639E-06 **************************************************************** *** TOTAL STEP NR. 5291 GEOMETRY STEP NR. 158 *** *** GNMAX= 8.074854E-05 [7.65E-03] ETOT= -17.149467 *** *** GNORM= 3.931959E-05 DETOT= -9.331E-08 *** *** CNSTR= 0.000000E+00 TCPU= 244.61 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2195077 PREDICTED STEP SIZE: 0.0075778 PERFORMED STEP SIZE: 0.0075778 1 1.482E-04 5.562E-05 -17.149402 6.433E-05 5.22 2 1.296E-04 1.492E-05 -17.149461 -5.896E-05 5.23 3 5.981E-05 7.696E-06 -17.149465 -3.985E-06 5.26 4 4.615E-05 2.979E-06 -17.149466 -1.058E-06 5.27 5 1.607E-05 1.357E-06 -17.149467 -2.227E-07 5.29 6 6.665E-06 7.668E-07 -17.149467 -6.924E-08 5.29 7 5.135E-06 5.292E-07 -17.149467 -3.124E-08 5.29 8 4.754E-06 3.677E-07 -17.149467 -1.782E-08 5.29 9 5.455E-06 2.038E-07 -17.149467 -8.883E-09 5.29 10 3.895E-06 1.134E-07 -17.149467 -2.926E-09 5.29 11 2.052E-06 6.501E-08 -17.149467 8.355E-11 5.29 12 5.165E-07 3.321E-08 -17.149467 7.552E-11 5.30 13 2.969E-07 1.717E-08 -17.149467 -4.454E-10 5.29 14 1.502E-06 1.620E-07 -17.149467 1.122E-09 5.29 15 1.092E-07 2.711E-09 -17.149467 -4.596E-10 5.29 16 8.235E-08 2.355E-09 -17.149467 -6.169E-10 5.30 17 5.796E-08 2.061E-09 -17.149467 1.013E-10 5.29 18 4.604E-08 1.950E-09 -17.149467 1.570E-10 5.29 19 4.093E-08 1.408E-09 -17.149467 -3.401E-11 5.30 20 3.740E-08 1.307E-09 -17.149467 -1.101E-10 5.29 21 3.034E-08 1.435E-09 -17.149467 -1.147E-11 5.29 22 2.845E-08 1.125E-09 -17.149467 2.356E-11 5.29 23 2.362E-08 1.322E-09 -17.149467 -2.301E-10 5.38 24 2.481E-08 1.278E-09 -17.149467 3.862E-12 5.37 25 2.607E-08 1.064E-09 -17.149467 1.028E-10 5.37 26 2.494E-08 1.242E-09 -17.149467 -8.684E-11 5.37 27 2.454E-08 1.271E-09 -17.149467 -6.892E-12 5.38 28 2.009E-08 1.126E-09 -17.149467 5.568E-11 5.37 29 1.771E-08 9.714E-10 -17.149467 5.680E-11 5.37 30 1.671E-08 8.100E-10 -17.149467 -3.126E-12 5.37 31 1.601E-08 8.015E-10 -17.149467 -9.269E-11 5.38 32 1.407E-08 9.770E-10 -17.149467 1.112E-10 5.37 33 1.388E-08 8.408E-10 -17.149467 -1.511E-10 5.37 34 1.256E-08 8.012E-10 -17.149467 9.180E-11 5.37 35 1.150E-08 7.890E-10 -17.149467 5.493E-11 5.37 36 1.074E-08 6.809E-10 -17.149467 1.020E-11 5.38 37 1.039E-08 6.374E-10 -17.149467 -8.352E-12 5.37 38 1.001E-08 6.041E-10 -17.149467 1.858E-12 5.39 39 1.006E-08 5.985E-10 -17.149467 8.029E-12 5.36 40 9.395E-09 5.936E-10 -17.149467 4.110E-12 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9309 12.0493 12.5863 1.453E-05 -5.336E-05 -6.417E-06 2 H 13.6600 13.7429 12.5669 2.539E-05 4.226E-05 -2.466E-06 3 H 11.1112 12.3473 12.6017 -4.458E-05 1.069E-05 2.062E-06 **************************************************************** *** TOTAL STEP NR. 5331 GEOMETRY STEP NR. 159 *** *** GNMAX= 5.336102E-05 [5.67E-03] ETOT= -17.149467 *** *** GNORM= 2.913917E-05 DETOT= -3.462E-08 *** *** CNSTR= 0.000000E+00 TCPU= 212.96 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.4390153 PREDICTED STEP SIZE: 0.0262737 PERFORMED STEP SIZE: 0.0262737 1 5.713E-04 1.987E-04 -17.148665 8.013E-04 5.21 2 4.282E-04 5.369E-05 -17.149400 -7.343E-04 5.24 3 2.053E-04 2.742E-05 -17.149449 -4.953E-05 5.25 4 1.601E-04 1.031E-05 -17.149463 -1.340E-05 5.27 5 5.682E-05 4.718E-06 -17.149465 -2.655E-06 5.29 6 2.249E-05 2.636E-06 -17.149466 -8.186E-07 5.29 7 1.372E-05 1.809E-06 -17.149467 -3.591E-07 5.29 8 1.317E-05 1.243E-06 -17.149467 -1.995E-07 5.29 9 1.604E-05 6.978E-07 -17.149467 -1.038E-07 5.29 10 1.179E-05 3.974E-07 -17.149467 -2.664E-08 5.29 11 6.961E-06 2.381E-07 -17.149467 -4.514E-09 5.30 12 2.551E-06 1.404E-07 -17.149467 -1.711E-09 5.29 13 1.838E-06 7.192E-08 -17.149467 2.606E-10 5.29 14 4.385E-07 3.888E-08 -17.149467 -1.021E-09 5.30 15 2.579E-07 2.121E-08 -17.149467 1.265E-11 5.28 16 9.898E-08 1.236E-08 -17.149467 -6.467E-11 5.29 17 1.085E-07 1.780E-08 -17.149467 3.296E-10 5.29 18 1.173E-07 2.079E-08 -17.149467 1.244E-10 5.29 19 6.645E-07 4.630E-08 -17.149467 3.979E-11 5.30 20 1.024E-07 1.324E-08 -17.149467 -1.327E-10 5.29 21 2.104E-07 1.331E-08 -17.149467 -3.801E-10 5.30 22 1.105E-07 4.781E-09 -17.149467 2.319E-10 5.29 23 1.001E-07 4.029E-09 -17.149467 1.050E-10 5.29 24 9.017E-08 3.272E-09 -17.149467 -1.600E-10 5.29 25 8.393E-08 2.965E-09 -17.149467 2.768E-10 5.29 26 8.062E-08 3.095E-09 -17.149467 -5.099E-11 5.29 27 7.567E-08 3.884E-09 -17.149467 -3.677E-10 5.30 28 6.808E-08 3.829E-09 -17.149467 4.321E-10 5.29 29 5.578E-08 4.080E-09 -17.149467 -2.372E-10 5.29 30 5.620E-08 2.857E-09 -17.149467 -1.028E-10 5.30 31 4.758E-08 2.255E-09 -17.149467 7.809E-10 5.29 32 4.415E-08 2.449E-09 -17.149467 -5.895E-10 5.29 33 4.344E-08 2.683E-09 -17.149467 1.160E-10 5.29 34 4.437E-08 2.810E-09 -17.149467 -1.555E-10 5.29 35 4.083E-08 6.029E-09 -17.149467 1.058E-10 5.29 36 4.146E-08 2.590E-09 -17.149467 1.052E-10 5.29 ODIIS| Insufficient progress; reset! 37 3.871E-08 2.223E-09 -17.149467 -3.743E-10 5.22 38 2.146E-08 2.452E-09 -17.149467 -1.512E-10 5.23 39 1.473E-08 1.881E-09 -17.149467 7.782E-11 5.33 40 1.210E-08 1.743E-09 -17.149467 1.647E-10 5.35 41 1.044E-08 1.538E-09 -17.149467 2.294E-10 5.38 42 1.016E-08 1.166E-09 -17.149467 1.132E-10 5.36 43 9.864E-09 1.106E-09 -17.149467 -1.835E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9348 12.0488 12.5858 1.514E-05 -7.523E-05 -1.420E-05 2 H 13.6578 13.7453 12.5865 5.559E-05 7.459E-05 -7.026E-08 3 H 11.1139 12.3397 12.5870 -7.231E-05 -5.424E-07 3.104E-08 **************************************************************** *** TOTAL STEP NR. 5374 GEOMETRY STEP NR. 160 *** *** GNMAX= 7.522790E-05 [1.95E-02] ETOT= -17.149467 *** *** GNORM= 4.710924E-05 DETOT= -9.588E-08 *** *** CNSTR= 0.000000E+00 TCPU= 227.57 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0323745 PERFORMED STEP SIZE: 0.0323745 1 1.491E-03 5.028E-04 -17.144692 4.774E-03 5.21 2 1.466E-03 1.464E-04 -17.149009 -4.316E-03 5.24 3 3.208E-04 8.326E-05 -17.149348 -3.390E-04 5.25 4 3.764E-04 3.060E-05 -17.149446 -9.824E-05 5.27 5 1.300E-04 1.079E-05 -17.149464 -1.752E-05 5.30 6 5.800E-05 3.793E-06 -17.149466 -2.813E-06 5.29 7 2.907E-05 1.971E-06 -17.149467 -4.484E-07 5.29 8 2.170E-05 1.265E-06 -17.149467 -1.255E-07 5.29 9 1.397E-05 7.492E-07 -17.149467 -4.840E-08 5.30 10 1.377E-05 4.251E-07 -17.149467 -2.680E-08 5.29 11 8.210E-06 2.284E-07 -17.149467 -8.002E-09 5.28 12 3.965E-06 1.354E-07 -17.149467 -2.450E-09 5.29 13 1.931E-06 7.357E-08 -17.149467 -3.981E-10 5.29 14 7.822E-07 3.880E-08 -17.149467 -4.224E-10 5.30 15 2.357E-07 2.186E-08 -17.149467 5.103E-11 5.29 16 1.336E-07 1.166E-08 -17.149467 1.571E-11 5.29 17 1.092E-07 7.110E-09 -17.149467 -1.020E-10 5.29 18 1.460E-07 1.375E-08 -17.149467 8.333E-11 5.29 19 1.618E-07 1.472E-08 -17.149467 -1.379E-10 5.30 20 3.540E-07 6.797E-08 -17.149467 2.962E-10 5.29 21 1.068E-07 9.610E-09 -17.149467 -1.122E-11 5.30 22 3.613E-08 3.175E-09 -17.149467 -8.263E-11 5.29 23 3.096E-08 4.466E-09 -17.149467 -4.240E-11 5.29 24 4.815E-08 5.901E-09 -17.149467 3.266E-10 5.29 25 6.227E-08 9.674E-09 -17.149467 -1.799E-10 5.29 26 1.737E-08 2.445E-09 -17.149467 -2.183E-10 5.30 27 1.356E-08 2.703E-09 -17.149467 1.897E-10 5.37 28 1.072E-08 1.416E-09 -17.149467 -3.093E-10 5.38 29 1.071E-08 1.196E-09 -17.149467 4.536E-11 5.37 30 8.648E-09 1.175E-09 -17.149467 1.595E-10 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9441 12.0418 12.5850 1.849E-04 -8.206E-05 -2.426E-05 2 H 13.6473 13.7465 12.5890 1.474E-05 3.306E-05 2.287E-07 3 H 11.1197 12.3122 12.5893 -1.938E-04 3.794E-05 6.467E-07 **************************************************************** *** TOTAL STEP NR. 5404 GEOMETRY STEP NR. 161 *** *** GNMAX= 1.937959E-04 [2.75E-02] ETOT= -17.149467 *** *** GNORM= 9.534228E-05 DETOT= -1.046E-07 *** *** CNSTR= 0.000000E+00 TCPU= 158.90 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0225924 PERFORMED STEP SIZE: 0.0225924 1 4.259E-04 1.595E-04 -17.148949 5.185E-04 5.22 2 3.129E-04 4.275E-05 -17.149426 -4.776E-04 5.23 3 1.794E-04 1.983E-05 -17.149458 -3.139E-05 5.26 4 1.508E-04 6.832E-06 -17.149465 -7.745E-06 5.28 5 6.519E-05 3.174E-06 -17.149467 -1.252E-06 5.29 6 3.792E-05 1.757E-06 -17.149467 -3.563E-07 5.29 7 2.432E-05 1.149E-06 -17.149467 -1.328E-07 5.29 8 1.815E-05 7.195E-07 -17.149467 -6.546E-08 5.29 9 1.394E-05 3.942E-07 -17.149467 -2.544E-08 5.30 10 7.457E-06 2.164E-07 -17.149467 -6.088E-09 5.29 11 3.276E-06 1.186E-07 -17.149467 -1.578E-09 5.30 12 1.667E-06 6.395E-08 -17.149467 -4.229E-10 5.29 13 8.920E-07 3.335E-08 -17.149467 -1.567E-10 5.29 14 5.160E-07 1.873E-08 -17.149467 2.311E-10 5.29 15 2.082E-07 1.153E-08 -17.149467 -1.769E-12 5.29 16 1.432E-07 7.729E-09 -17.149467 4.619E-10 5.29 17 1.055E-07 5.273E-09 -17.149467 -3.134E-10 5.30 18 1.254E-07 6.904E-09 -17.149467 -3.539E-10 5.29 19 3.204E-07 3.010E-08 -17.149467 -5.769E-11 5.30 20 6.182E-08 4.789E-09 -17.149467 1.326E-10 5.29 21 4.432E-08 2.698E-09 -17.149467 3.502E-10 5.29 22 3.433E-08 2.229E-09 -17.149467 -2.869E-10 5.29 23 1.521E-08 2.973E-09 -17.149467 4.767E-11 5.30 24 1.511E-08 1.448E-09 -17.149467 -8.240E-11 5.37 25 1.431E-08 1.905E-09 -17.149467 -1.542E-10 5.38 26 1.470E-08 2.298E-09 -17.149467 1.602E-10 5.37 27 1.322E-08 1.538E-09 -17.149467 -5.989E-11 5.37 28 1.203E-08 1.405E-09 -17.149467 -1.203E-11 5.38 29 1.229E-08 1.274E-09 -17.149467 -1.508E-11 5.36 30 8.642E-09 1.150E-09 -17.149467 1.563E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9446 12.0445 12.5837 6.730E-05 -1.588E-04 -4.338E-05 2 H 13.6328 13.7555 12.5928 6.750E-05 1.352E-04 1.112E-06 3 H 11.1179 12.2985 12.5909 -1.286E-04 1.603E-05 7.690E-07 **************************************************************** *** TOTAL STEP NR. 5434 GEOMETRY STEP NR. 162 *** *** GNMAX= 1.587619E-04 [1.46E-02] ETOT= -17.149467 *** *** GNORM= 8.897598E-05 DETOT= -1.438E-07 *** *** CNSTR= 0.000000E+00 TCPU= 159.18 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0373970 PERFORMED STEP SIZE: 0.0373970 1 9.969E-04 3.231E-04 -17.147392 2.075E-03 5.21 2 7.832E-04 8.959E-05 -17.149289 -1.896E-03 5.23 3 2.560E-04 4.668E-05 -17.149422 -1.334E-04 5.26 4 2.478E-04 1.670E-05 -17.149459 -3.638E-05 5.27 5 1.023E-04 6.783E-06 -17.149465 -6.432E-06 5.29 6 6.158E-05 3.402E-06 -17.149466 -1.456E-06 5.29 7 3.749E-05 2.199E-06 -17.149467 -4.966E-07 5.29 8 3.022E-05 1.494E-06 -17.149467 -2.379E-07 5.29 9 2.762E-05 8.923E-07 -17.149467 -1.261E-07 5.29 10 1.921E-05 5.201E-07 -17.149467 -4.690E-08 5.30 11 9.501E-06 3.052E-07 -17.149467 -1.024E-08 5.29 12 4.208E-06 1.835E-07 -17.149467 -3.536E-09 5.29 13 2.614E-06 1.030E-07 -17.149467 -5.848E-10 5.30 14 1.668E-06 6.142E-08 -17.149467 -5.703E-10 5.29 15 1.092E-06 4.062E-08 -17.149467 -3.969E-10 5.29 16 7.014E-07 2.801E-08 -17.149467 3.620E-10 5.29 17 2.520E-07 1.867E-08 -17.149467 -4.459E-10 5.29 18 1.833E-07 1.150E-08 -17.149467 1.371E-10 5.29 19 7.872E-08 6.606E-09 -17.149467 -9.470E-11 5.29 20 1.091E-07 1.164E-08 -17.149467 1.970E-10 5.30 21 1.340E-07 1.404E-08 -17.149467 -4.109E-10 5.29 22 5.968E-08 1.390E-08 -17.149467 5.753E-10 5.29 23 4.682E-08 3.338E-09 -17.149467 -7.228E-11 5.29 24 3.990E-08 2.995E-09 -17.149467 -1.693E-10 5.29 25 3.218E-08 2.657E-09 -17.149467 -5.488E-11 5.29 26 4.727E-08 4.619E-09 -17.149467 -1.901E-10 5.29 27 7.347E-08 1.513E-08 -17.149467 3.467E-11 5.29 28 3.683E-08 6.725E-09 -17.149467 1.387E-10 5.30 29 1.648E-08 2.704E-09 -17.149467 3.462E-10 5.28 30 1.924E-08 2.486E-09 -17.149467 -4.975E-10 5.38 31 1.664E-08 1.722E-09 -17.149467 4.544E-11 5.37 32 1.580E-08 1.711E-09 -17.149467 2.276E-10 5.37 33 1.541E-08 1.320E-09 -17.149467 -1.469E-10 5.37 34 1.471E-08 1.245E-09 -17.149467 -8.121E-11 5.37 35 1.457E-08 1.598E-09 -17.149467 -9.510E-11 5.37 36 1.400E-08 1.777E-09 -17.149467 1.093E-10 5.37 ODIIS| Insufficient progress; reset! 37 1.451E-08 1.964E-09 -17.149467 2.258E-10 5.29 38 1.151E-08 1.905E-09 -17.149467 -5.093E-10 5.31 39 7.715E-09 1.489E-09 -17.149467 -2.591E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9443 12.0511 12.5827 -1.273E-05 -6.532E-05 -5.584E-05 2 H 13.6116 13.7703 12.5807 6.764E-05 8.306E-05 -1.315E-06 3 H 11.1150 12.2823 12.6073 -4.861E-05 -1.607E-05 2.745E-06 **************************************************************** *** TOTAL STEP NR. 5473 GEOMETRY STEP NR. 163 *** *** GNMAX= 8.306309E-05 [2.12E-02] ETOT= -17.149467 *** *** GNORM= 4.904953E-05 DETOT= -2.162E-07 *** *** CNSTR= 0.000000E+00 TCPU= 206.81 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0546106 PERFORMED STEP SIZE: 0.0546106 1 8.938E-04 2.968E-04 -17.147530 1.938E-03 5.21 2 3.620E-04 7.340E-05 -17.149331 -1.802E-03 5.24 3 4.565E-04 2.690E-05 -17.149439 -1.076E-04 5.24 4 2.642E-04 1.111E-05 -17.149460 -2.119E-05 5.28 5 1.139E-04 6.244E-06 -17.149464 -4.236E-06 5.29 6 7.954E-05 3.874E-06 -17.149466 -1.632E-06 5.28 7 5.764E-05 2.543E-06 -17.149467 -6.960E-07 5.30 8 4.385E-05 1.364E-06 -17.149467 -4.015E-07 5.29 9 3.156E-05 7.312E-07 -17.149467 -8.603E-08 5.29 10 1.282E-05 4.214E-07 -17.149467 -1.767E-08 5.29 11 4.941E-06 2.462E-07 -17.149467 -4.103E-09 5.29 12 3.159E-06 1.303E-07 -17.149467 -1.098E-09 5.30 13 1.767E-06 7.456E-08 -17.149467 -1.034E-09 5.29 14 1.008E-06 4.395E-08 -17.149467 -1.816E-10 5.29 15 6.333E-07 2.895E-08 -17.149467 -6.485E-10 5.29 16 5.561E-07 1.933E-08 -17.149467 1.032E-09 5.29 17 1.855E-07 1.284E-08 -17.149467 -7.021E-11 5.29 18 1.109E-07 8.154E-09 -17.149467 -1.182E-10 5.29 19 1.481E-07 3.522E-08 -17.149467 -8.010E-10 5.30 20 7.935E-08 2.610E-09 -17.149467 7.731E-10 5.29 21 2.279E-08 2.307E-09 -17.149467 -4.348E-10 5.29 22 2.593E-08 2.859E-09 -17.149467 6.740E-10 5.37 23 1.806E-08 2.053E-09 -17.149467 -5.188E-10 5.37 24 1.933E-08 1.927E-09 -17.149467 4.494E-12 5.37 25 1.835E-08 1.920E-09 -17.149467 2.505E-10 5.39 26 1.535E-08 1.436E-09 -17.149467 2.410E-11 5.37 27 1.539E-08 1.078E-09 -17.149467 9.038E-11 5.37 28 1.550E-08 1.101E-09 -17.149467 -9.819E-11 5.38 29 1.470E-08 1.012E-09 -17.149467 7.785E-11 5.37 30 1.406E-08 9.369E-10 -17.149467 -7.408E-11 5.36 31 1.433E-08 9.521E-10 -17.149467 -4.837E-11 5.38 32 1.254E-08 1.116E-09 -17.149467 -7.827E-12 5.37 33 9.771E-09 1.309E-09 -17.149467 -1.472E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9469 12.0547 12.5821 2.614E-04 -4.454E-04 -7.122E-05 2 H 13.5769 13.7888 12.5820 2.405E-04 4.572E-04 -2.079E-06 3 H 11.1122 12.2461 12.6172 -4.935E-04 -5.943E-06 1.250E-05 **************************************************************** *** TOTAL STEP NR. 5506 GEOMETRY STEP NR. 164 *** *** GNMAX= 4.934555E-04 [3.62E-02] ETOT= -17.149467 *** *** GNORM= 2.948337E-04 DETOT= 1.557E-07 *** *** CNSTR= 0.000000E+00 TCPU= 175.41 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149467 TO -17.149467 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0273053 PREDICTED STEP SIZE: 0.0546106 PERFORMED STEP SIZE: 0.0273053 INVERTING L-BFGS DIRECTION 1 4.452E-04 1.486E-04 -17.148981 4.859E-04 5.22 2 2.017E-04 3.666E-05 -17.149433 -4.518E-04 5.23 3 2.493E-04 1.343E-05 -17.149460 -2.709E-05 5.24 4 1.533E-04 5.538E-06 -17.149465 -5.178E-06 5.27 5 6.092E-05 3.171E-06 -17.149466 -1.049E-06 5.29 6 3.947E-05 1.940E-06 -17.149467 -4.269E-07 5.30 7 3.018E-05 1.270E-06 -17.149467 -1.759E-07 5.29 8 2.267E-05 6.916E-07 -17.149467 -9.927E-08 5.29 9 1.541E-05 3.675E-07 -17.149467 -2.210E-08 5.29 10 6.594E-06 2.101E-07 -17.149467 -3.955E-09 5.30 11 2.433E-06 1.224E-07 -17.149467 -8.941E-10 5.29 12 1.481E-06 6.456E-08 -17.149467 -2.501E-10 5.29 13 8.693E-07 3.679E-08 -17.149467 -4.872E-10 5.29 14 4.928E-07 2.186E-08 -17.149467 -5.786E-10 5.29 15 3.058E-07 1.441E-08 -17.149467 1.171E-09 5.29 16 1.089E-07 9.671E-09 -17.149467 -1.112E-09 5.29 17 1.024E-07 6.153E-09 -17.149467 4.523E-10 5.29 18 3.874E-08 3.923E-09 -17.149467 -5.160E-10 5.30 19 1.209E-07 2.478E-08 -17.149467 5.023E-10 5.29 20 2.179E-07 4.430E-08 -17.149467 -2.808E-10 5.29 21 2.930E-08 5.742E-09 -17.149467 -1.252E-10 5.30 22 4.036E-08 4.991E-09 -17.149467 1.265E-10 5.37 23 1.948E-08 2.240E-09 -17.149467 -1.130E-10 5.37 24 1.476E-08 2.262E-09 -17.149467 1.337E-10 5.37 25 1.172E-08 2.042E-09 -17.149467 1.267E-10 5.37 26 1.118E-08 1.432E-09 -17.149467 -2.577E-10 5.38 27 1.035E-08 1.223E-09 -17.149467 1.375E-10 5.37 28 1.047E-08 1.082E-09 -17.149467 1.711E-10 5.37 29 9.119E-09 9.976E-10 -17.149467 -2.324E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9431 12.0493 12.5829 -4.946E-05 -1.571E-05 -5.158E-05 2 H 13.6289 13.7610 12.5800 4.092E-05 3.262E-05 -1.142E-06 3 H 11.1165 12.3004 12.6023 1.373E-05 -1.751E-05 1.432E-06 **************************************************************** *** TOTAL STEP NR. 5535 GEOMETRY STEP NR. 165 *** *** GNMAX= 5.158095E-05 [5.43E-02] ETOT= -17.149467 *** *** GNORM= 3.089537E-05 DETOT= 1.541E-08 *** *** CNSTR= 0.000000E+00 TCPU= 153.92 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149467 TO -17.149467 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0136527 PREDICTED STEP SIZE: 0.0273053 PERFORMED STEP SIZE: 0.0136527 INVERTING L-BFGS DIRECTION 1 2.231E-04 7.428E-05 -17.149346 1.211E-04 5.21 2 9.583E-05 1.833E-05 -17.149459 -1.129E-04 5.23 3 1.219E-04 6.666E-06 -17.149466 -6.747E-06 5.25 4 7.280E-05 2.766E-06 -17.149467 -1.288E-06 5.27 5 2.976E-05 1.575E-06 -17.149467 -2.625E-07 5.29 6 2.004E-05 9.662E-07 -17.149467 -1.046E-07 5.29 7 1.492E-05 6.346E-07 -17.149467 -4.387E-08 5.29 8 1.105E-05 3.433E-07 -17.149467 -2.462E-08 5.30 9 7.555E-06 1.836E-07 -17.149467 -5.003E-09 5.29 10 3.065E-06 1.052E-07 -17.149467 -1.288E-09 5.29 11 1.140E-06 6.138E-08 -17.149467 -2.962E-10 5.29 12 7.287E-07 3.231E-08 -17.149467 1.100E-10 5.30 13 2.744E-07 1.781E-08 -17.149467 -2.057E-10 5.29 14 1.284E-07 1.002E-08 -17.149467 2.183E-10 5.29 15 9.721E-08 6.075E-09 -17.149467 -6.755E-10 5.29 16 1.337E-07 1.065E-08 -17.149467 4.194E-10 5.29 17 1.611E-07 1.258E-08 -17.149467 -2.260E-12 5.29 18 7.800E-08 1.858E-08 -17.149467 2.695E-10 5.30 19 4.007E-08 3.311E-09 -17.149467 9.102E-11 5.28 20 3.048E-08 2.783E-09 -17.149467 -1.296E-11 5.29 21 2.720E-08 2.481E-09 -17.149467 1.984E-11 5.29 22 2.581E-08 4.679E-09 -17.149467 -3.645E-10 5.37 23 2.088E-08 2.156E-09 -17.149467 2.218E-11 5.37 24 1.762E-08 2.106E-09 -17.149467 -4.490E-10 5.37 25 1.722E-08 1.730E-09 -17.149467 2.049E-10 5.37 26 1.768E-08 1.449E-09 -17.149467 -8.004E-11 5.38 27 1.774E-08 1.178E-09 -17.149467 -6.739E-11 5.37 28 1.157E-08 1.698E-09 -17.149467 1.388E-10 5.38 29 1.183E-08 1.260E-09 -17.149467 4.255E-10 5.36 30 1.055E-08 1.072E-09 -17.149467 -6.063E-11 5.37 31 1.128E-08 1.052E-09 -17.149467 -1.820E-11 5.38 32 1.002E-08 1.366E-09 -17.149467 1.928E-10 5.37 33 9.345E-09 9.072E-10 -17.149467 1.728E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9450 12.0520 12.5825 3.019E-05 -1.257E-04 -5.864E-05 2 H 13.6029 13.7749 12.5810 9.652E-05 1.423E-04 -1.490E-06 3 H 11.1143 12.2733 12.6097 -1.199E-04 -1.380E-05 4.168E-06 **************************************************************** *** TOTAL STEP NR. 5568 GEOMETRY STEP NR. 166 *** *** GNMAX= 1.422596E-04 [2.71E-02] ETOT= -17.149467 *** *** GNORM= 8.451083E-05 DETOT= -2.304E-07 *** *** CNSTR= 0.000000E+00 TCPU= 175.41 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149467 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0341316 PREDICTED STEP SIZE: 0.0734116 PERFORMED STEP SIZE: 0.0341316 1 6.297E-04 2.236E-04 -17.148419 1.048E-03 5.22 2 4.330E-04 5.887E-05 -17.149386 -9.667E-04 5.23 3 2.678E-04 2.690E-05 -17.149448 -6.235E-05 5.26 4 2.143E-04 9.578E-06 -17.149464 -1.525E-05 5.27 5 9.071E-05 4.589E-06 -17.149466 -2.596E-06 5.30 6 5.368E-05 2.629E-06 -17.149467 -7.617E-07 5.29 7 3.540E-05 1.696E-06 -17.149467 -3.038E-07 5.29 8 2.756E-05 1.034E-06 -17.149468 -1.505E-07 5.29 9 2.098E-05 5.648E-07 -17.149468 -5.348E-08 5.29 10 1.118E-05 3.174E-07 -17.149468 -1.229E-08 5.30 11 4.761E-06 1.793E-07 -17.149468 -2.371E-09 5.28 12 2.454E-06 9.781E-08 -17.149468 -5.164E-10 5.29 13 1.259E-06 5.077E-08 -17.149468 -6.739E-10 5.30 14 6.916E-07 2.729E-08 -17.149468 -1.107E-10 5.29 15 3.417E-07 1.688E-08 -17.149468 3.551E-10 5.29 16 1.181E-07 1.082E-08 -17.149468 -5.978E-10 5.29 17 9.401E-08 6.934E-09 -17.149468 5.938E-10 5.30 18 4.636E-08 4.559E-09 -17.149468 -3.837E-10 5.29 19 6.284E-08 9.657E-09 -17.149468 7.597E-10 5.29 20 7.413E-08 1.161E-08 -17.149468 -8.606E-10 5.29 21 4.738E-08 1.087E-08 -17.149468 3.219E-10 5.30 22 8.096E-08 7.029E-09 -17.149468 -2.971E-10 5.29 23 1.557E-08 2.315E-09 -17.149468 1.321E-10 5.29 24 1.415E-08 1.776E-09 -17.149468 1.993E-10 5.38 25 1.286E-08 1.704E-09 -17.149468 -3.630E-11 5.37 26 1.208E-08 1.689E-09 -17.149468 1.239E-11 5.38 27 1.211E-08 1.396E-09 -17.149468 1.363E-10 5.37 28 1.207E-08 1.271E-09 -17.149468 -3.044E-11 5.37 29 1.121E-08 1.374E-09 -17.149468 -1.106E-10 5.38 30 1.012E-08 1.519E-09 -17.149468 -1.869E-12 5.36 31 8.632E-09 1.378E-09 -17.149468 5.316E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9457 12.0560 12.5830 5.300E-05 -2.235E-04 -5.349E-05 2 H 13.5803 13.7879 12.5844 1.436E-04 2.480E-04 -1.080E-06 3 H 11.1121 12.2524 12.6138 -1.891E-04 -1.688E-05 5.961E-06 **************************************************************** *** TOTAL STEP NR. 5599 GEOMETRY STEP NR. 167 *** *** GNMAX= 2.480358E-04 [2.26E-02] ETOT= -17.149468 *** *** GNORM= 1.389776E-04 DETOT= -2.117E-07 *** *** CNSTR= 0.000000E+00 TCPU= 164.54 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149467 TO -17.149468 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0853291 PREDICTED STEP SIZE: 0.0454032 PERFORMED STEP SIZE: 0.0454032 1 9.256E-04 3.281E-04 -17.147216 2.251E-03 5.21 2 7.907E-04 8.841E-05 -17.149284 -2.067E-03 5.23 3 3.121E-04 4.395E-05 -17.149423 -1.395E-04 5.25 4 2.720E-04 1.568E-05 -17.149459 -3.607E-05 5.27 5 1.249E-04 6.777E-06 -17.149465 -6.286E-06 5.29 6 7.118E-05 3.630E-06 -17.149467 -1.575E-06 5.28 7 4.608E-05 2.319E-06 -17.149468 -5.828E-07 5.29 8 3.491E-05 1.507E-06 -17.149468 -2.638E-07 5.29 9 2.760E-05 8.345E-07 -17.149468 -1.137E-07 5.30 10 1.552E-05 4.634E-07 -17.149468 -3.041E-08 5.29 11 6.762E-06 2.479E-07 -17.149468 -6.392E-09 5.29 12 3.135E-06 1.339E-07 -17.149468 -1.468E-09 5.30 13 1.518E-06 6.738E-08 -17.149468 -3.777E-10 5.29 14 7.632E-07 3.636E-08 -17.149468 2.098E-10 5.29 15 2.835E-07 2.144E-08 -17.149468 1.057E-10 5.29 16 1.296E-07 1.416E-08 -17.149468 -7.100E-10 5.30 17 1.431E-07 1.708E-08 -17.149468 2.177E-10 5.29 18 1.597E-07 1.808E-08 -17.149468 4.424E-10 5.29 19 1.838E-07 1.958E-08 -17.149468 -1.578E-10 5.30 20 3.220E-07 3.621E-08 -17.149468 1.034E-10 5.28 21 1.328E-07 1.142E-08 -17.149468 -2.964E-11 5.30 22 1.232E-07 1.746E-08 -17.149468 2.902E-10 5.29 23 6.361E-08 3.712E-09 -17.149468 -7.504E-10 5.29 24 5.086E-08 3.639E-09 -17.149468 5.548E-10 5.29 25 4.501E-08 2.768E-09 -17.149468 2.594E-10 5.30 26 3.864E-08 2.529E-09 -17.149468 -6.708E-11 5.29 27 3.564E-08 2.244E-09 -17.149468 -1.962E-10 5.29 28 2.880E-08 2.887E-09 -17.149468 1.612E-10 5.29 29 2.903E-08 4.552E-09 -17.149468 -2.132E-10 5.38 30 2.496E-08 1.591E-09 -17.149468 -4.221E-11 5.37 31 1.917E-08 1.883E-09 -17.149468 -3.101E-11 5.37 32 1.796E-08 1.425E-09 -17.149468 -1.559E-10 5.37 33 1.567E-08 1.901E-09 -17.149468 4.055E-11 5.38 34 1.255E-08 1.508E-09 -17.149468 4.113E-11 5.37 35 1.216E-08 1.573E-09 -17.149468 -4.154E-11 5.37 36 1.110E-08 1.213E-09 -17.149468 1.779E-10 5.37 37 1.170E-08 1.162E-09 -17.149468 -1.722E-11 5.37 38 1.156E-08 1.290E-09 -17.149468 -6.571E-11 5.38 39 1.122E-08 1.367E-09 -17.149468 5.070E-11 5.37 40 1.244E-08 1.212E-09 -17.149468 -1.347E-10 5.37 ODIIS| Insufficient progress; reset! 41 1.142E-08 1.187E-09 -17.149468 2.732E-12 5.29 42 1.049E-08 1.788E-09 -17.149468 -5.967E-11 5.31 43 7.179E-09 1.315E-09 -17.149468 7.353E-11 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9450 12.0616 12.5857 7.765E-05 -3.195E-04 -1.838E-05 2 H 13.5491 13.8045 12.5913 1.700E-04 3.449E-04 6.388E-07 3 H 11.1081 12.2259 12.6169 -2.409E-04 -1.166E-05 7.332E-06 **************************************************************** *** TOTAL STEP NR. 5642 GEOMETRY STEP NR. 168 *** *** GNMAX= 3.448564E-04 [3.11E-02] ETOT= -17.149468 *** *** GNORM= 1.869398E-04 DETOT= -3.727E-07 *** *** CNSTR= 0.000000E+00 TCPU= 228.40 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149468 TO -17.149468 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1706582 PREDICTED STEP SIZE: 0.0235100 PERFORMED STEP SIZE: 0.0235100 1 9.023E-04 3.113E-04 -17.147563 1.905E-03 5.21 2 9.445E-04 8.958E-05 -17.149291 -1.729E-03 5.23 3 2.094E-04 5.007E-05 -17.149424 -1.330E-04 5.26 4 2.231E-04 1.883E-05 -17.149460 -3.568E-05 5.27 5 9.609E-05 6.876E-06 -17.149467 -6.673E-06 5.30 6 5.098E-05 2.524E-06 -17.149468 -1.212E-06 5.29 7 3.187E-05 1.454E-06 -17.149468 -2.525E-07 5.29 8 1.909E-05 1.055E-06 -17.149468 -8.763E-08 5.29 9 1.556E-05 6.321E-07 -17.149468 -4.566E-08 5.30 10 1.146E-05 3.787E-07 -17.149468 -2.147E-08 5.29 11 5.480E-06 1.924E-07 -17.149468 -5.428E-09 5.29 12 2.391E-06 1.053E-07 -17.149468 -1.426E-09 5.29 13 1.060E-06 5.401E-08 -17.149468 -6.736E-10 5.29 14 5.962E-07 3.088E-08 -17.149468 5.734E-11 5.30 15 2.560E-07 1.929E-08 -17.149468 -1.492E-10 5.29 16 1.749E-07 1.307E-08 -17.149468 -7.113E-11 5.29 17 8.001E-07 6.722E-08 -17.149468 2.331E-10 5.29 18 2.598E-07 1.953E-08 -17.149468 1.888E-10 5.30 19 1.783E-07 1.039E-08 -17.149468 -9.055E-11 5.29 20 1.081E-07 8.574E-09 -17.149468 -2.900E-11 5.29 21 1.249E-07 9.244E-09 -17.149468 -3.837E-10 5.29 22 1.556E-07 2.208E-08 -17.149468 3.689E-10 5.29 23 2.720E-07 2.791E-08 -17.149468 -4.843E-10 5.29 24 3.956E-08 5.056E-09 -17.149468 6.222E-10 5.31 25 3.203E-08 2.755E-09 -17.149468 2.201E-10 5.29 26 1.960E-08 2.101E-09 -17.149468 -8.790E-10 5.30 27 1.548E-08 1.887E-09 -17.149468 4.038E-10 5.37 28 1.316E-08 2.120E-09 -17.149468 1.662E-10 5.37 29 1.216E-08 1.544E-09 -17.149468 1.084E-10 5.37 30 1.147E-08 1.306E-09 -17.149468 -3.399E-10 5.37 31 1.123E-08 1.264E-09 -17.149468 2.942E-10 5.37 32 1.085E-08 1.113E-09 -17.149468 -1.880E-11 5.37 33 9.956E-09 1.259E-09 -17.149468 1.307E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9407 12.0642 12.5903 -1.376E-04 1.556E-05 5.098E-05 2 H 13.5318 13.8108 12.5975 -2.019E-06 -3.630E-06 1.126E-06 3 H 11.1035 12.2156 12.6157 1.423E-04 4.715E-06 1.597E-06 **************************************************************** *** TOTAL STEP NR. 5675 GEOMETRY STEP NR. 169 *** *** GNMAX= 1.423060E-04 [1.73E-02] ETOT= -17.149468 *** *** GNORM= 6.837216E-05 DETOT= -3.028E-07 *** *** CNSTR= 0.000000E+00 TCPU= 175.05 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149468 TO -17.149468 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3413164 PREDICTED STEP SIZE: 0.0592685 PERFORMED STEP SIZE: 0.0592685 1 1.021E-03 3.190E-04 -17.147092 2.376E-03 5.21 2 6.543E-04 7.829E-05 -17.149293 -2.201E-03 5.23 3 4.054E-04 3.496E-05 -17.149426 -1.332E-04 5.25 4 2.608E-04 1.333E-05 -17.149458 -3.209E-05 5.27 5 1.058E-04 7.103E-06 -17.149465 -6.167E-06 5.29 6 5.698E-05 4.458E-06 -17.149467 -2.189E-06 5.29 7 4.343E-05 2.904E-06 -17.149468 -1.023E-06 5.29 8 3.882E-05 1.656E-06 -17.149468 -5.164E-07 5.29 9 2.867E-05 8.209E-07 -17.149468 -1.460E-07 5.29 10 1.469E-05 4.427E-07 -17.149468 -2.147E-08 5.29 11 6.159E-06 2.380E-07 -17.149468 -4.165E-09 5.29 12 3.202E-06 1.262E-07 -17.149468 -1.222E-09 5.29 13 1.310E-06 6.913E-08 -17.149468 -7.527E-10 5.29 14 6.346E-07 4.052E-08 -17.149468 5.550E-10 5.30 15 2.071E-07 2.569E-08 -17.149468 -2.868E-10 5.29 16 1.366E-07 1.648E-08 -17.149468 -3.591E-10 5.30 17 1.378E-06 1.493E-07 -17.149468 1.976E-09 5.29 18 5.888E-08 3.923E-09 -17.149468 -1.758E-09 5.29 19 4.482E-08 3.156E-09 -17.149468 1.913E-10 5.29 20 3.597E-08 2.751E-09 -17.149468 -3.679E-10 5.30 21 2.054E-08 3.648E-09 -17.149468 1.753E-10 5.29 22 2.362E-08 5.253E-09 -17.149468 -2.136E-10 5.37 23 2.605E-08 4.525E-09 -17.149468 1.653E-10 5.37 24 2.013E-08 3.731E-09 -17.149468 -3.991E-10 5.37 25 1.904E-08 2.260E-09 -17.149468 -6.690E-11 5.38 26 1.633E-08 2.577E-09 -17.149468 3.214E-10 5.37 27 1.279E-08 1.524E-09 -17.149468 -4.630E-10 5.37 28 1.169E-08 1.458E-09 -17.149468 1.343E-10 5.38 29 1.084E-08 1.169E-09 -17.149468 1.782E-10 5.37 30 1.117E-08 8.956E-10 -17.149468 1.339E-10 5.37 31 1.148E-08 7.799E-10 -17.149468 -5.405E-11 5.38 32 1.056E-08 8.104E-10 -17.149468 2.061E-10 5.37 33 1.130E-08 6.941E-10 -17.149468 5.027E-12 5.37 34 1.179E-08 8.114E-10 -17.149468 -5.472E-11 5.37 35 1.085E-08 7.535E-10 -17.149468 4.197E-11 5.38 36 1.149E-08 6.651E-10 -17.149468 2.160E-12 5.37 37 1.188E-08 7.252E-10 -17.149468 -4.770E-11 5.37 ODIIS| Insufficient progress; reset! 38 1.109E-08 6.935E-10 -17.149468 1.893E-11 5.29 39 8.792E-09 1.744E-09 -17.149468 -1.035E-10 5.32 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9435 12.0624 12.5929 2.752E-04 -4.384E-04 7.573E-05 2 H 13.4947 13.8230 12.6061 1.505E-04 4.250E-04 5.026E-06 3 H 11.1020 12.1722 12.6197 -4.210E-04 2.730E-05 1.017E-05 **************************************************************** *** TOTAL STEP NR. 5714 GEOMETRY STEP NR. 170 *** *** GNMAX= 4.383608E-04 [4.33E-02] ETOT= -17.149468 *** *** GNORM= 2.697802E-04 DETOT= -1.329E-07 *** *** CNSTR= 0.000000E+00 TCPU= 207.51 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149468 TO -17.149468 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0740856 PREDICTED STEP SIZE: 0.0300055 PERFORMED STEP SIZE: 0.0300055 1 7.774E-04 2.686E-04 -17.148015 1.453E-03 5.23 2 7.490E-04 7.500E-05 -17.149342 -1.326E-03 5.23 3 2.295E-04 3.982E-05 -17.149437 -9.572E-05 5.25 4 2.195E-04 1.417E-05 -17.149463 -2.563E-05 5.27 5 9.337E-05 5.606E-06 -17.149467 -4.412E-06 5.29 6 5.088E-05 2.586E-06 -17.149468 -9.428E-07 5.29 7 3.163E-05 1.602E-06 -17.149468 -2.800E-07 5.29 8 2.257E-05 1.099E-06 -17.149469 -1.143E-07 5.30 9 1.938E-05 6.293E-07 -17.149469 -5.725E-08 5.29 10 1.264E-05 3.559E-07 -17.149469 -1.862E-08 5.29 11 5.748E-06 1.849E-07 -17.149469 -4.415E-09 5.30 12 2.471E-06 1.005E-07 -17.149469 -5.986E-10 5.29 13 1.168E-06 4.888E-08 -17.149469 -2.558E-10 5.30 14 4.953E-07 2.591E-08 -17.149469 -2.383E-10 5.29 15 1.872E-07 1.572E-08 -17.149469 -9.816E-11 5.29 16 8.321E-08 1.049E-08 -17.149469 1.341E-10 5.28 17 4.157E-08 7.098E-09 -17.149469 -3.796E-10 5.30 18 3.340E-08 4.666E-09 -17.149469 8.836E-10 5.29 19 2.658E-08 3.294E-09 -17.149469 -7.892E-10 5.29 20 3.394E-08 5.724E-09 -17.149469 -4.695E-11 5.37 21 2.648E-08 5.122E-09 -17.149469 -1.044E-10 5.38 22 2.045E-08 3.429E-09 -17.149469 1.963E-10 5.36 23 5.329E-08 1.124E-08 -17.149469 -3.186E-10 5.37 24 1.274E-08 2.064E-09 -17.149469 1.631E-10 5.37 25 1.220E-08 1.790E-09 -17.149469 1.055E-10 5.38 26 1.183E-08 1.107E-09 -17.149469 1.232E-10 5.37 27 1.222E-08 8.450E-10 -17.149469 -8.710E-11 5.37 28 1.106E-08 7.674E-10 -17.149469 -9.479E-11 5.38 29 1.034E-08 9.169E-10 -17.149469 -3.764E-11 5.37 30 8.146E-09 1.020E-09 -17.149469 9.354E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9449 12.0578 12.5902 6.633E-05 -9.812E-05 4.547E-05 2 H 13.5158 13.8113 12.6027 2.330E-05 8.058E-05 2.197E-06 3 H 11.1056 12.1882 12.6167 -8.346E-05 2.589E-05 5.032E-06 **************************************************************** *** TOTAL STEP NR. 5744 GEOMETRY STEP NR. 171 *** *** GNMAX= 9.812235E-05 [2.11E-02] ETOT= -17.149469 *** *** GNORM= 5.849748E-05 DETOT= -2.732E-07 *** *** CNSTR= 0.000000E+00 TCPU= 159.47 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149468 TO -17.149469 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1481712 PREDICTED STEP SIZE: 0.0192697 PERFORMED STEP SIZE: 0.0192697 1 3.759E-04 1.195E-04 -17.149142 3.266E-04 5.22 2 2.739E-04 3.064E-05 -17.149443 -3.010E-04 5.23 3 1.214E-04 1.488E-05 -17.149463 -1.971E-05 5.25 4 9.044E-05 5.768E-06 -17.149467 -4.606E-06 5.27 5 4.211E-05 2.721E-06 -17.149468 -9.702E-07 5.29 6 2.132E-05 1.571E-06 -17.149469 -2.965E-07 5.29 7 1.685E-05 1.015E-06 -17.149469 -1.289E-07 5.29 8 1.458E-05 6.459E-07 -17.149469 -5.812E-08 5.29 9 1.150E-05 3.411E-07 -17.149469 -2.166E-08 5.29 10 6.661E-06 1.894E-07 -17.149469 -4.797E-09 5.29 11 2.863E-06 1.019E-07 -17.149469 -4.492E-10 5.29 12 1.574E-06 5.647E-08 -17.149469 -7.532E-10 5.29 13 7.822E-07 3.159E-08 -17.149469 -3.652E-10 5.29 14 4.760E-07 2.075E-08 -17.149469 1.831E-10 5.29 15 1.556E-07 1.411E-08 -17.149469 9.796E-11 5.30 16 7.736E-08 1.010E-08 -17.149469 -1.054E-11 5.29 17 7.673E-08 1.060E-08 -17.149469 6.784E-11 5.30 18 7.900E-08 1.004E-08 -17.149469 -3.724E-10 5.29 19 9.343E-08 1.090E-08 -17.149469 7.009E-10 5.29 20 9.893E-08 1.067E-08 -17.149469 -4.059E-10 5.29 21 8.731E-08 8.251E-09 -17.149469 3.728E-11 5.29 22 7.623E-08 6.475E-09 -17.149469 9.619E-11 5.29 23 6.575E-08 4.996E-09 -17.149469 -3.048E-10 5.29 24 6.248E-08 4.570E-09 -17.149469 3.833E-10 5.30 25 6.052E-08 4.339E-09 -17.149469 -2.626E-10 5.29 26 5.685E-08 4.188E-09 -17.149469 3.680E-11 5.29 27 5.441E-08 3.959E-09 -17.149469 1.073E-10 5.29 28 5.171E-08 3.491E-09 -17.149469 1.001E-10 5.30 29 4.928E-08 3.224E-09 -17.149469 -4.430E-11 5.29 30 4.476E-08 2.871E-09 -17.149469 -1.148E-10 5.29 31 4.296E-08 3.264E-09 -17.149469 1.127E-10 5.29 32 4.246E-08 2.491E-09 -17.149469 -1.125E-10 5.30 33 4.108E-08 2.667E-09 -17.149469 1.431E-10 5.29 34 3.848E-08 2.540E-09 -17.149469 -1.896E-10 5.29 35 3.337E-08 2.779E-09 -17.149469 -1.301E-10 5.29 36 3.199E-08 2.125E-09 -17.149469 4.574E-10 5.30 37 3.048E-08 1.803E-09 -17.149469 4.984E-11 5.29 38 2.987E-08 1.699E-09 -17.149469 -5.365E-10 5.29 39 2.774E-08 2.137E-09 -17.149469 -6.104E-12 5.37 40 2.295E-08 2.184E-09 -17.149469 -2.366E-10 5.37 41 2.265E-08 1.699E-09 -17.149469 1.226E-11 5.37 42 2.209E-08 1.520E-09 -17.149469 2.848E-10 5.38 43 2.150E-08 1.488E-09 -17.149469 -2.253E-10 5.37 44 1.997E-08 1.865E-09 -17.149469 3.686E-10 5.37 45 1.886E-08 1.430E-09 -17.149469 1.175E-10 5.37 46 1.843E-08 1.180E-09 -17.149469 -7.196E-11 5.38 47 1.556E-08 1.927E-09 -17.149469 -4.085E-10 5.37 48 1.572E-08 2.040E-09 -17.149469 1.616E-10 5.37 49 1.630E-08 1.759E-09 -17.149469 -1.912E-10 5.37 50 1.307E-08 2.595E-09 -17.149469 7.422E-11 5.37 51 1.395E-08 1.789E-09 -17.149469 -1.715E-10 5.37 52 1.329E-08 1.689E-09 -17.149469 6.013E-11 5.37 53 1.323E-08 1.387E-09 -17.149469 1.140E-10 5.38 54 1.291E-08 1.054E-09 -17.149469 2.630E-11 5.37 55 1.277E-08 1.354E-09 -17.149469 2.895E-12 5.37 56 1.254E-08 1.080E-09 -17.149469 4.435E-11 5.38 57 1.269E-08 9.645E-10 -17.149469 5.272E-12 5.37 58 1.277E-08 9.544E-10 -17.149469 8.051E-11 5.37 59 1.285E-08 8.818E-10 -17.149469 1.805E-12 5.37 60 1.288E-08 8.611E-10 -17.149469 1.336E-12 5.37 61 1.290E-08 9.503E-10 -17.149469 4.263E-12 5.37 ODIIS| Insufficient progress; reset! 62 1.298E-08 9.057E-10 -17.149469 -3.730E-12 5.29 63 1.275E-08 2.147E-09 -17.149469 1.271E-10 5.31 64 1.051E-08 1.456E-09 -17.149469 1.861E-10 5.33 65 7.100E-09 1.140E-09 -17.149469 -5.566E-11 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9449 12.0560 12.5897 7.202E-05 -1.262E-04 3.739E-05 2 H 13.5042 13.8132 12.6082 2.877E-05 1.038E-04 3.176E-06 3 H 11.1046 12.1742 12.6158 -9.484E-05 2.828E-05 5.158E-06 **************************************************************** *** TOTAL STEP NR. 5809 GEOMETRY STEP NR. 172 *** *** GNMAX= 1.262460E-04 [1.40E-02] ETOT= -17.149469 *** *** GNORM= 6.988341E-05 DETOT= -2.371E-07 *** *** CNSTR= 0.000000E+00 TCPU= 345.76 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149469 TO -17.149469 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0240871 PREDICTED STEP SIZE: 0.3660661 PERFORMED STEP SIZE: 0.0240871 1 4.265E-04 1.262E-04 -17.149076 3.928E-04 5.22 2 2.594E-04 3.016E-05 -17.149440 -3.643E-04 5.22 3 1.429E-04 1.356E-05 -17.149462 -2.203E-05 5.25 4 1.164E-04 5.485E-06 -17.149467 -4.920E-06 5.28 5 6.098E-05 2.953E-06 -17.149468 -1.105E-06 5.29 6 3.164E-05 1.883E-06 -17.149469 -3.982E-07 5.29 7 2.491E-05 1.206E-06 -17.149469 -1.953E-07 5.29 8 2.188E-05 6.901E-07 -17.149469 -8.900E-08 5.29 9 1.405E-05 3.408E-07 -17.149469 -2.624E-08 5.38 10 6.748E-06 1.819E-07 -17.149469 -3.994E-09 5.31 11 2.449E-06 9.705E-08 -17.149469 -4.577E-10 5.29 12 1.172E-06 5.168E-08 -17.149469 -3.920E-10 5.29 13 4.079E-07 2.885E-08 -17.149469 -2.929E-10 5.29 14 2.221E-07 1.850E-08 -17.149469 1.530E-10 5.30 15 1.292E-07 1.249E-08 -17.149469 -6.465E-10 5.29 16 8.193E-08 8.490E-09 -17.149469 6.894E-10 5.29 17 5.387E-08 5.569E-09 -17.149469 -2.867E-10 5.29 18 7.217E-08 7.656E-09 -17.149469 6.808E-11 5.30 19 8.886E-08 8.344E-09 -17.149469 2.148E-10 5.29 20 1.478E-07 1.331E-08 -17.149469 -3.152E-10 5.29 21 5.712E-08 7.503E-09 -17.149469 -1.483E-10 5.29 22 2.997E-08 2.545E-09 -17.149469 1.756E-10 5.29 23 2.367E-08 2.753E-09 -17.149469 -1.945E-10 5.37 24 1.938E-08 2.250E-09 -17.149469 9.855E-11 5.37 25 1.602E-08 1.955E-09 -17.149469 1.796E-10 5.38 26 1.606E-08 1.612E-09 -17.149469 -7.794E-11 5.39 27 1.453E-08 1.494E-09 -17.149469 1.626E-10 5.37 28 1.296E-08 1.497E-09 -17.149469 -2.785E-10 5.37 29 1.259E-08 1.189E-09 -17.149469 3.520E-11 5.37 30 1.079E-08 1.222E-09 -17.149469 -3.246E-10 5.37 31 1.093E-08 1.212E-09 -17.149469 -9.873E-12 5.37 32 9.783E-09 1.469E-09 -17.149469 -4.623E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9442 12.0547 12.5893 1.198E-04 -1.858E-04 3.046E-05 2 H 13.4885 13.8166 12.6130 5.094E-05 1.620E-04 4.586E-06 3 H 11.1029 12.1571 12.6164 -1.656E-04 2.768E-05 6.369E-06 **************************************************************** *** TOTAL STEP NR. 5841 GEOMETRY STEP NR. 173 *** *** GNMAX= 1.857841E-04 [1.71E-02] ETOT= -17.149469 *** *** GNORM= 1.089708E-04 DETOT= -2.668E-07 *** *** CNSTR= 0.000000E+00 TCPU= 170.07 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149469 TO -17.149469 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0602178 PREDICTED STEP SIZE: 0.1836767 PERFORMED STEP SIZE: 0.0602178 1 1.091E-03 3.292E-04 -17.146830 2.640E-03 5.21 2 7.105E-04 8.038E-05 -17.149270 -2.441E-03 5.22 3 3.693E-04 3.727E-05 -17.149423 -1.525E-04 5.25 4 2.979E-04 1.497E-05 -17.149457 -3.432E-05 5.27 5 1.582E-04 7.705E-06 -17.149465 -7.657E-06 5.29 6 8.378E-05 4.780E-06 -17.149468 -2.617E-06 5.29 7 6.398E-05 3.063E-06 -17.149469 -1.246E-06 5.29 8 5.282E-05 1.810E-06 -17.149469 -5.605E-07 5.29 9 3.502E-05 9.124E-07 -17.149470 -1.736E-07 5.28 10 1.654E-05 4.946E-07 -17.149470 -2.749E-08 5.29 11 6.121E-06 2.598E-07 -17.149470 -5.773E-09 5.29 12 3.085E-06 1.365E-07 -17.149470 -1.997E-09 5.29 13 1.124E-06 7.170E-08 -17.149470 -4.452E-10 5.29 14 5.192E-07 4.366E-08 -17.149470 -1.093E-10 5.29 15 2.625E-07 2.980E-08 -17.149470 7.272E-12 5.29 16 1.874E-07 1.990E-08 -17.149470 7.574E-11 5.29 17 1.422E-07 1.365E-08 -17.149470 1.737E-10 5.29 18 1.121E-07 9.187E-09 -17.149470 -1.960E-10 5.29 19 1.105E-07 8.999E-09 -17.149470 -1.118E-10 5.29 20 1.101E-07 9.367E-09 -17.149470 -1.538E-11 5.28 21 1.186E-07 1.069E-08 -17.149470 -2.330E-10 5.30 22 1.559E-07 1.696E-08 -17.149470 1.986E-10 5.29 23 1.213E-07 9.560E-09 -17.149470 5.735E-10 5.29 24 9.307E-08 6.110E-09 -17.149470 -4.476E-10 5.28 25 9.760E-08 6.931E-09 -17.149470 1.013E-10 5.29 26 1.000E-07 6.871E-09 -17.149470 3.415E-10 5.28 27 1.061E-07 7.035E-09 -17.149470 -2.272E-10 5.30 28 1.359E-07 1.089E-08 -17.149470 -4.464E-10 5.29 29 8.270E-07 8.280E-08 -17.149470 8.947E-10 5.29 30 6.301E-08 9.416E-09 -17.149470 -4.283E-10 5.29 31 2.967E-08 3.371E-09 -17.149470 -5.139E-10 5.29 32 1.267E-08 1.982E-09 -17.149470 3.316E-10 5.37 33 1.069E-08 1.300E-09 -17.149470 1.264E-11 5.37 34 1.023E-08 1.143E-09 -17.149470 6.295E-11 5.37 35 1.080E-08 8.618E-10 -17.149470 -3.890E-11 5.37 36 1.002E-08 7.846E-10 -17.149470 1.001E-10 5.37 37 1.085E-08 6.995E-10 -17.149470 4.362E-11 5.37 38 1.112E-08 6.917E-10 -17.149470 2.473E-11 5.37 39 1.144E-08 6.630E-10 -17.149470 -8.709E-11 5.37 40 1.066E-08 6.902E-10 -17.149470 -1.024E-11 5.37 41 1.009E-08 6.907E-10 -17.149470 -1.090E-10 5.37 42 9.336E-09 6.895E-10 -17.149470 -5.872E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9418 12.0512 12.5881 3.346E-04 -4.706E-04 2.187E-06 2 H 13.4487 13.8247 12.6233 1.563E-04 4.557E-04 1.197E-05 3 H 11.0981 12.1144 12.6195 -4.884E-04 1.369E-05 1.231E-05 **************************************************************** *** TOTAL STEP NR. 5883 GEOMETRY STEP NR. 174 *** *** GNMAX= 4.884025E-04 [4.27E-02] ETOT= -17.149470 *** *** GNORM= 2.989848E-04 DETOT= -3.593E-07 *** *** CNSTR= 0.000000E+00 TCPU= 222.86 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149469 TO -17.149470 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1505444 PREDICTED STEP SIZE: 0.0094270 PERFORMED STEP SIZE: 0.0094270 1 5.259E-04 1.853E-04 -17.148821 6.481E-04 5.21 2 5.148E-04 5.400E-05 -17.149409 -5.877E-04 5.23 3 1.078E-04 3.031E-05 -17.149455 -4.541E-05 5.25 4 1.252E-04 1.138E-05 -17.149467 -1.261E-05 5.27 5 4.523E-05 4.108E-06 -17.149469 -2.328E-06 5.29 6 2.095E-05 1.412E-06 -17.149470 -4.035E-07 5.29 7 1.117E-05 7.532E-07 -17.149470 -7.024E-08 5.29 8 7.468E-06 5.125E-07 -17.149470 -1.906E-08 5.29 9 5.379E-06 2.928E-07 -17.149470 -8.010E-09 5.29 10 4.136E-06 1.795E-07 -17.149470 -3.687E-09 5.28 11 2.381E-06 1.004E-07 -17.149470 -1.573E-09 5.29 12 1.213E-06 6.204E-08 -17.149470 5.888E-11 5.29 13 5.161E-07 3.579E-08 -17.149470 -6.410E-10 5.29 14 2.491E-07 1.888E-08 -17.149470 4.161E-10 5.29 15 1.767E-07 9.375E-09 -17.149470 -1.017E-10 5.29 16 3.415E-07 3.240E-08 -17.149470 -2.997E-10 5.29 17 6.711E-08 6.388E-09 -17.149470 5.140E-11 5.29 18 6.761E-08 3.683E-09 -17.149470 -2.170E-10 5.29 19 5.501E-08 7.611E-09 -17.149470 -6.310E-11 5.29 20 6.552E-08 4.086E-09 -17.149470 1.009E-10 5.30 21 6.139E-08 3.984E-09 -17.149470 3.762E-10 5.28 22 5.927E-08 5.427E-09 -17.149470 -1.293E-10 5.30 23 5.045E-08 2.886E-09 -17.149470 -6.011E-11 5.29 24 4.353E-08 3.681E-09 -17.149470 2.451E-10 5.29 25 4.374E-08 2.246E-09 -17.149470 -4.238E-12 5.29 26 4.008E-08 2.188E-09 -17.149470 -3.223E-10 5.29 27 3.241E-08 2.824E-09 -17.149470 4.059E-10 5.29 28 3.193E-08 3.728E-09 -17.149470 -2.192E-10 5.29 29 3.346E-08 4.448E-09 -17.149470 2.869E-10 5.29 30 3.063E-08 2.184E-09 -17.149470 -4.352E-11 5.29 31 2.803E-08 2.359E-09 -17.149470 -2.509E-11 5.29 32 2.594E-08 2.444E-09 -17.149470 -1.690E-11 5.37 33 2.046E-08 2.473E-09 -17.149470 -1.515E-10 5.37 34 2.022E-08 1.486E-09 -17.149470 -6.966E-11 5.37 35 1.885E-08 1.603E-09 -17.149470 -9.195E-11 5.36 36 1.923E-08 1.860E-09 -17.149470 1.289E-10 5.38 37 1.416E-08 2.056E-09 -17.149470 -8.702E-11 5.37 38 1.355E-08 1.485E-09 -17.149470 -2.922E-11 5.36 39 1.223E-08 1.454E-09 -17.149470 1.568E-10 5.37 40 1.180E-08 1.300E-09 -17.149470 3.047E-10 5.37 41 1.123E-08 1.071E-09 -17.149470 4.466E-11 5.37 42 1.064E-08 1.128E-09 -17.149470 -1.537E-10 5.37 43 9.803E-09 1.114E-09 -17.149470 -1.142E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9399 12.0479 12.5860 2.071E-04 -2.220E-04 -1.977E-05 2 H 13.4447 13.8214 12.6219 7.513E-05 2.020E-04 6.965E-06 3 H 11.0966 12.1086 12.6218 -2.815E-04 1.430E-05 9.999E-06 **************************************************************** *** TOTAL STEP NR. 5926 GEOMETRY STEP NR. 175 *** *** GNMAX= 2.815477E-04 [5.77E-03] ETOT= -17.149470 *** *** GNORM= 1.558589E-04 DETOT= -4.254E-07 *** *** CNSTR= 0.000000E+00 TCPU= 228.24 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149470 TO -17.149470 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3010889 PREDICTED STEP SIZE: 0.0569803 PERFORMED STEP SIZE: 0.0569803 1 1.259E-03 4.374E-04 -17.145288 4.182E-03 5.21 2 1.122E-03 1.178E-04 -17.149117 -3.828E-03 5.24 3 3.825E-04 6.062E-05 -17.149387 -2.707E-04 5.24 4 3.595E-04 2.391E-05 -17.149451 -6.367E-05 5.27 5 1.761E-04 1.029E-05 -17.149465 -1.363E-05 5.29 6 9.670E-05 5.205E-06 -17.149468 -3.626E-06 5.29 7 6.773E-05 3.259E-06 -17.149470 -1.345E-06 5.29 8 4.814E-05 2.212E-06 -17.149470 -5.294E-07 5.29 9 3.712E-05 1.226E-06 -17.149470 -2.190E-07 5.29 10 2.095E-05 7.185E-07 -17.149470 -5.799E-08 5.29 11 8.938E-06 3.805E-07 -17.149470 -1.370E-08 5.28 12 4.305E-06 2.058E-07 -17.149470 -3.078E-09 5.29 13 2.189E-06 1.016E-07 -17.149471 -1.633E-09 5.29 14 1.027E-06 5.629E-08 -17.149471 1.693E-10 5.29 15 4.510E-07 3.437E-08 -17.149471 -4.596E-10 5.29 16 3.157E-07 2.252E-08 -17.149471 -4.253E-10 5.29 17 3.958E-06 3.079E-07 -17.149470 6.814E-09 5.28 18 8.681E-08 7.355E-09 -17.149471 -6.263E-09 5.29 19 3.978E-08 3.164E-09 -17.149471 -5.380E-11 5.29 20 2.267E-08 2.976E-09 -17.149471 2.505E-11 5.29 21 1.797E-08 2.127E-09 -17.149471 1.329E-10 5.37 22 1.460E-08 1.700E-09 -17.149471 -1.098E-10 5.37 23 1.289E-08 1.472E-09 -17.149471 6.453E-11 5.37 24 1.099E-08 1.227E-09 -17.149471 -6.492E-11 5.37 25 1.043E-08 1.157E-09 -17.149471 -8.101E-11 5.37 26 1.020E-08 1.244E-09 -17.149471 4.952E-11 5.37 27 9.450E-09 1.286E-09 -17.149471 6.677E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9332 12.0433 12.5833 1.610E-04 -2.957E-04 -6.025E-05 2 H 13.4060 13.8255 12.6335 1.168E-04 2.938E-04 1.177E-05 3 H 11.0892 12.0702 12.6230 -2.837E-04 -1.027E-05 1.019E-05 **************************************************************** *** TOTAL STEP NR. 5953 GEOMETRY STEP NR. 176 *** *** GNMAX= 2.957496E-04 [3.86E-02] ETOT= -17.149471 *** *** GNORM= 1.819179E-04 DETOT= -5.181E-07 *** *** CNSTR= 0.000000E+00 TCPU= 143.19 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149470 TO -17.149471 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0463277 PERFORMED STEP SIZE: 0.0463277 1 1.122E-03 3.482E-04 -17.146788 2.683E-03 5.22 2 9.303E-04 9.330E-05 -17.149245 -2.457E-03 5.23 3 3.403E-04 4.793E-05 -17.149418 -1.737E-04 5.25 4 3.152E-04 1.902E-05 -17.149459 -4.028E-05 5.27 5 1.543E-04 8.287E-06 -17.149467 -8.760E-06 5.29 6 8.199E-05 4.236E-06 -17.149470 -2.371E-06 5.29 7 5.901E-05 2.632E-06 -17.149471 -8.985E-07 5.29 8 4.252E-05 1.784E-06 -17.149471 -3.487E-07 5.29 9 3.240E-05 9.861E-07 -17.149471 -1.436E-07 5.29 10 1.808E-05 5.809E-07 -17.149471 -3.650E-08 5.29 11 7.364E-06 3.079E-07 -17.149471 -9.223E-09 5.29 12 3.399E-06 1.668E-07 -17.149471 -1.967E-09 5.29 13 1.650E-06 8.154E-08 -17.149471 -6.623E-10 5.29 14 7.023E-07 4.414E-08 -17.149471 -2.411E-10 5.29 15 2.763E-07 2.812E-08 -17.149471 -1.599E-10 5.29 16 1.550E-07 1.891E-08 -17.149471 1.251E-10 5.28 17 7.060E-08 1.250E-08 -17.149471 3.690E-10 5.30 18 6.404E-08 8.575E-09 -17.149471 -1.744E-10 5.29 19 6.633E-08 9.596E-09 -17.149471 -4.948E-10 5.29 20 7.558E-08 1.281E-08 -17.149471 -2.009E-10 5.29 21 1.873E-07 3.732E-08 -17.149471 7.658E-10 5.29 22 1.411E-07 3.507E-08 -17.149471 -8.172E-10 5.29 23 5.801E-08 1.295E-08 -17.149471 5.499E-10 5.29 24 3.646E-08 4.241E-09 -17.149471 -5.261E-11 5.29 25 2.186E-08 4.256E-09 -17.149471 -1.540E-10 5.29 26 1.527E-08 2.139E-09 -17.149471 5.227E-10 5.37 27 1.249E-08 2.644E-09 -17.149471 -8.211E-11 5.38 28 1.117E-08 2.154E-09 -17.149471 -5.994E-10 5.37 29 9.292E-09 1.859E-09 -17.149471 9.372E-11 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9269 12.0409 12.5839 1.149E-04 -1.456E-04 -4.711E-05 2 H 13.3733 13.8296 12.6366 1.133E-04 1.748E-04 8.268E-06 3 H 11.0830 12.0396 12.6286 -2.398E-04 -4.460E-05 9.610E-06 **************************************************************** *** TOTAL STEP NR. 5982 GEOMETRY STEP NR. 177 *** *** GNMAX= 2.397896E-04 [3.27E-02] ETOT= -17.149471 *** *** GNORM= 1.245704E-04 DETOT= -6.119E-07 *** *** CNSTR= 0.000000E+00 TCPU= 153.56 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149471 TO -17.149471 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0657723 PERFORMED STEP SIZE: 0.0657723 1 1.643E-03 5.022E-04 -17.143978 5.493E-03 5.21 2 1.358E-03 1.358E-04 -17.149001 -5.023E-03 5.23 3 4.711E-04 7.051E-05 -17.149360 -3.583E-04 5.25 4 4.141E-04 2.766E-05 -17.149446 -8.652E-05 5.27 5 2.014E-04 1.158E-05 -17.149465 -1.836E-05 5.29 6 1.089E-04 5.869E-06 -17.149469 -4.557E-06 5.29 7 7.508E-05 3.708E-06 -17.149471 -1.661E-06 5.29 8 5.300E-05 2.529E-06 -17.149471 -6.867E-07 5.29 9 4.302E-05 1.404E-06 -17.149472 -3.102E-07 5.29 10 2.541E-05 7.998E-07 -17.149472 -8.474E-08 5.29 11 1.072E-05 4.145E-07 -17.149472 -1.750E-08 5.28 12 4.868E-06 2.236E-07 -17.149472 -3.973E-09 5.30 13 2.307E-06 1.120E-07 -17.149472 -1.432E-09 5.29 14 1.030E-06 6.378E-08 -17.149472 -2.652E-10 5.29 15 4.298E-07 4.221E-08 -17.149472 -1.266E-10 5.29 16 2.908E-07 2.973E-08 -17.149472 5.109E-11 5.29 17 1.216E-07 2.002E-08 -17.149472 -5.976E-11 5.29 18 1.558E-07 1.122E-08 -17.149472 -2.155E-10 5.29 19 1.257E-07 2.932E-08 -17.149472 -1.943E-10 5.28 20 1.106E-07 3.878E-09 -17.149472 3.843E-11 5.29 21 3.206E-08 3.306E-09 -17.149472 -1.693E-10 5.29 22 2.259E-08 2.592E-09 -17.149472 5.958E-10 5.29 23 1.794E-08 2.196E-09 -17.149472 -8.090E-10 5.36 24 1.474E-08 1.934E-09 -17.149472 2.204E-10 5.37 25 1.259E-08 1.829E-09 -17.149472 2.433E-10 5.37 26 1.119E-08 1.480E-09 -17.149472 2.863E-10 5.37 27 1.059E-08 1.093E-09 -17.149472 -2.123E-10 5.37 28 1.027E-08 1.124E-09 -17.149472 -6.798E-11 5.37 29 8.552E-09 1.336E-09 -17.149472 -2.109E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9178 12.0431 12.5862 -9.436E-05 -3.468E-04 -2.048E-05 2 H 13.3247 13.8413 12.6511 1.367E-04 3.660E-04 1.823E-05 3 H 11.0746 12.0015 12.6281 -6.131E-05 -3.186E-05 5.564E-06 **************************************************************** *** TOTAL STEP NR. 6011 GEOMETRY STEP NR. 178 *** *** GNMAX= 3.659597E-04 [4.86E-02] ETOT= -17.149472 *** *** GNORM= 1.786708E-04 DETOT= -7.460E-07 *** *** CNSTR= 0.000000E+00 TCPU= 153.77 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149471 TO -17.149472 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0636861 PERFORMED STEP SIZE: 0.0636861 1 1.044E-03 3.992E-04 -17.145923 3.549E-03 5.22 2 9.074E-04 1.034E-04 -17.149194 -3.271E-03 5.23 3 4.355E-04 4.987E-05 -17.149405 -2.110E-04 5.25 4 3.262E-04 1.885E-05 -17.149457 -5.199E-05 5.27 5 1.593E-04 8.893E-06 -17.149467 -1.028E-05 5.29 6 8.590E-05 5.211E-06 -17.149470 -3.125E-06 5.29 7 6.152E-05 3.460E-06 -17.149472 -1.379E-06 5.28 8 4.989E-05 2.242E-06 -17.149472 -6.854E-07 5.29 9 3.921E-05 1.205E-06 -17.149473 -2.893E-07 5.29 10 2.161E-05 6.740E-07 -17.149473 -6.351E-08 5.29 11 9.668E-06 3.727E-07 -17.149473 -1.387E-08 5.29 12 5.423E-06 2.187E-07 -17.149473 -4.432E-09 5.29 13 3.209E-06 1.329E-07 -17.149473 -2.160E-09 5.29 14 2.201E-06 8.978E-08 -17.149473 -6.814E-10 5.29 15 1.318E-06 6.273E-08 -17.149473 -8.295E-10 5.29 16 1.024E-06 4.274E-08 -17.149473 3.785E-10 5.29 17 3.517E-07 2.748E-08 -17.149473 -3.553E-10 5.29 18 2.508E-07 1.628E-08 -17.149473 6.295E-11 5.29 19 1.090E-07 9.158E-09 -17.149473 -1.616E-10 5.29 20 1.471E-07 1.570E-08 -17.149473 1.756E-10 5.29 21 1.787E-07 1.948E-08 -17.149473 -5.688E-12 5.29 22 8.025E-08 1.678E-08 -17.149473 -1.700E-10 5.29 23 6.753E-08 3.946E-09 -17.149473 1.109E-10 5.29 24 5.182E-08 3.922E-09 -17.149473 -3.085E-10 5.29 25 3.261E-08 3.420E-09 -17.149473 6.328E-10 5.29 26 2.345E-08 2.823E-09 -17.149473 -4.392E-11 5.29 27 2.014E-08 2.416E-09 -17.149473 -3.940E-10 5.37 28 1.988E-08 1.925E-09 -17.149473 -1.802E-10 5.37 29 2.228E-08 2.430E-09 -17.149473 2.703E-10 5.36 30 2.108E-08 2.545E-09 -17.149473 -3.192E-10 5.37 31 1.741E-08 2.352E-09 -17.149473 3.144E-10 5.37 32 1.685E-08 1.837E-09 -17.149473 1.499E-10 5.37 ODIIS| Insufficient progress; reset! 33 1.609E-08 1.487E-09 -17.149473 -2.549E-10 5.29 34 1.256E-08 2.096E-09 -17.149473 3.660E-10 5.31 35 8.834E-09 1.338E-09 -17.149473 2.444E-11 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9144 12.0469 12.5902 8.016E-05 5.821E-05 4.767E-05 2 H 13.2810 13.8533 12.6373 -4.633E-06 -7.217E-05 3.388E-06 3 H 11.0729 11.9648 12.6484 -9.770E-05 5.581E-06 1.149E-05 **************************************************************** *** TOTAL STEP NR. 6046 GEOMETRY STEP NR. 179 *** *** GNMAX= 9.769885E-05 [4.38E-02] ETOT= -17.149473 *** *** GNORM= 5.480786E-05 DETOT= -8.331E-07 *** *** CNSTR= 0.000000E+00 TCPU= 185.50 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149472 TO -17.149473 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.1336154 PERFORMED STEP SIZE: 0.1336154 1 1.990E-03 6.189E-04 -17.139522 9.951E-03 5.21 2 1.060E-03 1.406E-04 -17.148755 -9.234E-03 5.23 3 9.357E-04 6.007E-05 -17.149284 -5.284E-04 5.25 4 5.887E-04 2.537E-05 -17.149413 -1.291E-04 5.27 5 3.116E-04 1.486E-05 -17.149442 -2.895E-05 5.28 6 1.924E-04 1.020E-05 -17.149452 -1.075E-05 5.29 7 1.333E-04 6.661E-06 -17.149458 -5.700E-06 5.29 8 1.128E-04 3.398E-06 -17.149461 -2.991E-06 5.29 9 7.112E-05 1.547E-06 -17.149462 -6.964E-07 5.29 10 2.879E-05 8.295E-07 -17.149462 -8.654E-08 5.29 11 8.836E-06 4.622E-07 -17.149462 -2.157E-08 5.29 12 3.949E-06 2.789E-07 -17.149462 -7.382E-09 5.29 13 2.016E-06 1.796E-07 -17.149462 -3.664E-09 5.28 14 1.035E-06 1.205E-07 -17.149462 -1.340E-09 5.29 15 7.869E-07 8.246E-08 -17.149462 -1.053E-09 5.30 16 5.519E-07 5.476E-08 -17.149462 -3.165E-10 5.29 17 3.963E-07 3.341E-08 -17.149462 1.432E-10 5.29 18 1.573E-07 2.128E-08 -17.149462 -1.763E-10 5.29 19 1.117E-07 1.329E-08 -17.149462 -8.753E-10 5.29 20 1.537E-06 2.690E-07 -17.149462 5.982E-09 5.29 21 4.801E-08 4.918E-09 -17.149462 -5.409E-09 5.29 22 3.691E-08 3.027E-09 -17.149462 2.756E-10 5.29 23 3.426E-08 2.680E-09 -17.149462 3.774E-11 5.29 24 3.067E-08 2.352E-09 -17.149462 2.343E-10 5.29 25 2.877E-08 2.105E-09 -17.149462 -5.738E-10 5.29 26 2.612E-08 2.061E-09 -17.149462 2.371E-10 5.37 27 2.391E-08 1.940E-09 -17.149462 8.497E-11 5.37 28 2.249E-08 1.649E-09 -17.149462 1.582E-10 5.37 29 2.159E-08 1.873E-09 -17.149462 -7.799E-11 5.37 30 2.152E-08 1.370E-09 -17.149462 -1.204E-10 5.37 31 2.097E-08 1.621E-09 -17.149462 1.653E-10 5.37 32 2.114E-08 1.942E-09 -17.149462 -8.633E-11 5.37 ODIIS| Insufficient progress; reset! 33 2.163E-08 2.355E-09 -17.149462 -1.767E-11 5.29 34 1.439E-08 2.206E-09 -17.149462 -2.714E-10 5.31 35 9.980E-09 1.987E-09 -17.149462 2.899E-11 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9113 12.0453 12.5918 2.092E-03 -1.610E-03 -7.569E-05 2 H 13.1894 13.8722 12.6328 4.309E-04 1.961E-03 4.373E-05 3 H 11.0715 11.8729 12.6737 -2.548E-03 -3.614E-04 1.209E-04 **************************************************************** *** TOTAL STEP NR. 6081 GEOMETRY STEP NR. 180 *** *** GNMAX= 2.547611E-03 [9.19E-02] ETOT= -17.149462 *** *** GNORM= 1.400055E-03 DETOT= 1.080E-05 *** *** CNSTR= 0.000000E+00 TCPU= 185.58 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149473 TO -17.149462 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0668077 PREDICTED STEP SIZE: 0.1336154 PERFORMED STEP SIZE: 0.0668077 INVERTING L-BFGS DIRECTION 1 1.014E-03 3.117E-04 -17.146965 2.497E-03 5.22 2 5.029E-04 6.970E-05 -17.149301 -2.336E-03 5.23 3 4.821E-04 2.838E-05 -17.149431 -1.304E-04 5.24 4 3.566E-04 1.215E-05 -17.149460 -2.871E-05 5.27 5 1.739E-04 7.433E-06 -17.149467 -6.682E-06 5.29 6 9.146E-05 5.048E-06 -17.149469 -2.728E-06 5.29 7 6.975E-05 3.256E-06 -17.149471 -1.417E-06 5.29 8 5.981E-05 1.676E-06 -17.149471 -7.030E-07 5.29 9 3.315E-05 7.581E-07 -17.149472 -1.692E-07 5.30 10 1.373E-05 3.960E-07 -17.149472 -1.978E-08 5.29 11 3.830E-06 2.225E-07 -17.149472 -4.566E-09 5.29 12 2.100E-06 1.329E-07 -17.149472 -2.495E-09 5.29 13 1.153E-06 8.598E-08 -17.149472 -3.443E-10 5.29 14 5.130E-07 5.832E-08 -17.149472 -3.658E-10 5.29 15 3.439E-07 3.998E-08 -17.149472 -1.764E-10 5.29 16 4.242E-07 2.638E-08 -17.149472 2.323E-10 5.29 17 1.472E-07 1.687E-08 -17.149472 -1.530E-10 5.29 18 9.753E-08 1.009E-08 -17.149472 -5.447E-10 5.29 19 2.413E-07 3.437E-08 -17.149472 4.488E-10 5.29 20 3.228E-08 2.917E-09 -17.149472 -2.697E-10 5.29 21 2.617E-08 2.854E-09 -17.149472 2.824E-10 5.29 22 2.233E-08 2.452E-09 -17.149472 -2.253E-10 5.37 23 2.085E-08 2.127E-09 -17.149472 1.545E-10 5.37 24 1.999E-08 2.344E-09 -17.149472 2.319E-10 5.37 25 1.746E-08 1.832E-09 -17.149472 -3.361E-10 5.38 26 1.728E-08 1.567E-09 -17.149472 -1.191E-10 5.36 27 1.642E-08 1.500E-09 -17.149472 -2.662E-10 5.38 28 1.377E-08 1.695E-09 -17.149472 2.320E-10 5.37 29 1.335E-08 1.373E-09 -17.149472 1.530E-10 5.36 30 1.260E-08 1.424E-09 -17.149472 3.003E-10 5.37 31 1.168E-08 1.349E-09 -17.149472 -2.207E-10 5.37 32 1.131E-08 1.223E-09 -17.149472 -5.770E-11 5.37 33 1.085E-08 1.455E-09 -17.149472 5.548E-11 5.37 34 1.140E-08 1.183E-09 -17.149472 -7.178E-11 5.37 35 1.013E-08 1.267E-09 -17.149472 7.077E-11 5.37 36 1.010E-08 1.079E-09 -17.149472 1.953E-10 5.37 37 9.768E-09 9.870E-10 -17.149472 4.651E-11 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9159 12.0477 12.5895 -2.889E-04 3.111E-04 5.572E-05 2 H 13.3267 13.8438 12.6395 -7.209E-05 -3.415E-04 -4.375E-06 3 H 11.0736 12.0107 12.6358 3.406E-04 2.322E-05 -1.545E-06 **************************************************************** *** TOTAL STEP NR. 6118 GEOMETRY STEP NR. 181 *** *** GNMAX= 3.414676E-04 [1.38E-01] ETOT= -17.149472 *** *** GNORM= 2.164683E-04 DETOT= -9.753E-06 *** *** CNSTR= 0.000000E+00 TCPU= 196.85 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149473 TO -17.149472 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0334038 PREDICTED STEP SIZE: 0.0668077 PERFORMED STEP SIZE: 0.0334038 INVERTING L-BFGS DIRECTION 1 4.997E-04 1.559E-04 -17.148846 6.257E-04 5.21 2 2.544E-04 3.494E-05 -17.149430 -5.838E-04 5.23 3 2.428E-04 1.437E-05 -17.149462 -3.258E-05 5.25 4 1.648E-04 6.149E-06 -17.149470 -7.387E-06 5.27 5 8.149E-05 3.718E-06 -17.149471 -1.711E-06 5.29 6 4.596E-05 2.533E-06 -17.149472 -6.801E-07 5.29 7 3.427E-05 1.643E-06 -17.149472 -3.548E-07 5.28 8 2.872E-05 8.404E-07 -17.149473 -1.800E-07 5.29 9 1.692E-05 3.796E-07 -17.149473 -4.281E-08 5.30 10 6.979E-06 1.999E-07 -17.149473 -4.861E-09 5.29 11 1.996E-06 1.123E-07 -17.149473 -1.383E-09 5.29 12 1.043E-06 6.728E-08 -17.149473 -3.535E-10 5.29 13 5.767E-07 4.364E-08 -17.149473 3.854E-10 5.29 14 2.434E-07 2.893E-08 -17.149473 -9.528E-10 5.29 15 1.709E-07 1.922E-08 -17.149473 9.338E-11 5.29 16 1.259E-07 1.215E-08 -17.149473 5.656E-10 5.29 17 1.019E-07 8.173E-09 -17.149473 9.933E-11 5.29 18 8.405E-08 5.616E-09 -17.149473 -1.705E-10 5.30 19 7.952E-08 5.341E-09 -17.149473 -3.224E-10 5.29 20 7.813E-08 5.601E-09 -17.149473 -3.110E-10 5.28 21 7.989E-08 6.808E-09 -17.149473 7.269E-10 5.29 22 8.743E-08 6.861E-09 -17.149473 4.683E-11 5.29 23 8.019E-08 5.218E-09 -17.149473 -2.366E-10 5.29 24 7.409E-08 4.644E-09 -17.149473 4.046E-10 5.29 25 6.992E-08 4.369E-09 -17.149473 -5.165E-10 5.29 26 6.405E-08 4.044E-09 -17.149473 1.786E-10 5.29 27 6.145E-08 3.870E-09 -17.149473 -6.544E-10 5.29 28 5.612E-08 3.488E-09 -17.149473 4.074E-10 5.29 29 5.204E-08 3.204E-09 -17.149473 4.460E-10 5.29 30 4.773E-08 2.987E-09 -17.149473 -8.753E-10 5.29 31 4.221E-08 2.718E-09 -17.149473 4.323E-10 5.29 32 4.233E-08 2.078E-09 -17.149473 1.094E-10 5.29 33 3.945E-08 2.269E-09 -17.149473 -1.064E-10 5.28 34 3.719E-08 3.043E-09 -17.149473 -1.136E-10 5.29 35 3.419E-08 3.232E-09 -17.149473 1.587E-10 5.29 36 3.286E-08 3.204E-09 -17.149473 1.170E-10 5.29 37 3.243E-08 2.728E-09 -17.149473 -1.133E-10 5.30 38 3.726E-08 5.472E-09 -17.149473 -3.063E-10 5.29 ODIIS| Insufficient progress; reset! 39 2.479E-08 4.317E-09 -17.149473 3.836E-10 5.21 40 2.789E-08 2.248E-09 -17.149473 -2.844E-10 5.31 41 2.600E-08 1.577E-09 -17.149473 3.149E-11 5.33 42 8.180E-09 1.409E-09 -17.149473 -2.861E-11 5.34 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9136 12.0465 12.5906 4.205E-04 -2.205E-04 3.138E-05 2 H 13.2581 13.8580 12.6362 7.392E-05 2.493E-04 1.099E-05 3 H 11.0725 11.9418 12.6548 -5.172E-04 -3.762E-05 2.665E-05 **************************************************************** *** TOTAL STEP NR. 6160 GEOMETRY STEP NR. 182 *** *** GNMAX= 5.172443E-04 [6.89E-02] ETOT= -17.149473 *** *** GNORM= 2.502970E-04 DETOT= -1.034E-06 *** *** CNSTR= 0.000000E+00 TCPU= 222.03 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149473 TO -17.149473 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0167019 PREDICTED STEP SIZE: 0.0334038 PERFORMED STEP SIZE: 0.0167019 INVERTING L-BFGS DIRECTION 1 2.519E-04 7.802E-05 -17.149316 1.571E-04 5.22 2 1.263E-04 1.744E-05 -17.149462 -1.462E-04 5.23 3 1.171E-04 7.112E-06 -17.149470 -8.138E-06 5.25 4 8.778E-05 3.045E-06 -17.149472 -1.806E-06 5.27 5 4.337E-05 1.858E-06 -17.149472 -4.207E-07 5.29 6 2.401E-05 1.263E-06 -17.149472 -1.709E-07 5.28 7 1.830E-05 8.164E-07 -17.149472 -8.812E-08 5.28 8 1.578E-05 4.192E-07 -17.149472 -4.408E-08 5.30 9 8.895E-06 1.896E-07 -17.149472 -1.039E-08 5.29 10 3.639E-06 9.953E-08 -17.149472 -1.768E-09 5.29 11 1.017E-06 5.580E-08 -17.149472 -5.987E-10 5.29 12 5.525E-07 3.345E-08 -17.149472 4.615E-10 5.29 13 2.254E-07 2.069E-08 -17.149472 -3.074E-10 5.28 14 1.583E-07 1.357E-08 -17.149472 -2.875E-11 5.29 15 3.212E-06 3.919E-07 -17.149472 1.255E-08 5.29 16 5.035E-08 4.554E-09 -17.149472 -1.226E-08 5.29 17 3.042E-08 3.004E-09 -17.149472 -6.056E-10 5.29 18 1.691E-08 3.411E-09 -17.149472 7.349E-10 5.29 19 1.479E-08 2.633E-09 -17.149472 1.678E-10 5.39 20 1.067E-08 1.954E-09 -17.149472 -2.852E-11 5.40 21 1.194E-08 1.982E-09 -17.149472 3.082E-11 5.47 22 9.164E-09 1.439E-09 -17.149472 9.421E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9147 12.0471 12.5900 -5.054E-05 1.603E-04 5.259E-05 2 H 13.2924 13.8509 12.6378 -3.360E-05 -1.861E-04 4.159E-07 3 H 11.0731 11.9763 12.6453 6.235E-05 1.765E-05 6.329E-06 **************************************************************** *** TOTAL STEP NR. 6182 GEOMETRY STEP NR. 183 *** *** GNMAX= 1.860798E-04 [3.45E-02] ETOT= -17.149472 *** *** GNORM= 8.882760E-05 DETOT= 1.972E-07 *** *** CNSTR= 0.000000E+00 TCPU= 116.67 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149473 TO -17.149472 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0083510 PREDICTED STEP SIZE: 0.0167019 PERFORMED STEP SIZE: 0.0083510 INVERTING L-BFGS DIRECTION 1 1.255E-04 3.901E-05 -17.149434 3.893E-05 5.21 2 6.357E-05 8.725E-06 -17.149470 -3.653E-05 5.23 3 6.002E-05 3.568E-06 -17.149472 -2.034E-06 7.52 4 4.143E-05 1.528E-06 -17.149473 -4.542E-07 5.32 5 2.000E-05 9.290E-07 -17.149473 -1.065E-07 5.17 6 1.107E-05 6.325E-07 -17.149473 -4.226E-08 5.23 7 8.412E-06 4.090E-07 -17.149473 -2.213E-08 5.20 8 7.289E-06 2.090E-07 -17.149473 -1.111E-08 5.28 9 4.289E-06 9.439E-08 -17.149473 -2.138E-09 5.25 10 1.740E-06 4.970E-08 -17.149473 -5.117E-10 5.21 11 5.027E-07 2.801E-08 -17.149473 4.454E-11 5.23 12 1.790E-07 1.578E-08 -17.149473 -1.137E-10 5.28 13 1.328E-07 1.001E-08 -17.149473 -5.884E-10 5.20 14 4.525E-07 6.828E-08 -17.149473 8.488E-10 5.25 15 3.672E-08 3.208E-09 -17.149473 -5.887E-10 5.23 16 2.254E-08 2.698E-09 -17.149473 -2.486E-10 5.16 17 1.614E-08 2.330E-09 -17.149473 4.135E-10 5.35 18 1.116E-08 2.181E-09 -17.149473 -8.023E-11 5.27 19 9.671E-09 1.760E-09 -17.149473 1.060E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9142 12.0468 12.5903 1.553E-04 -2.229E-06 4.442E-05 2 H 13.2752 13.8545 12.6370 1.255E-05 -3.538E-06 5.063E-06 3 H 11.0728 11.9591 12.6500 -1.902E-04 -2.710E-06 1.468E-05 **************************************************************** *** TOTAL STEP NR. 6201 GEOMETRY STEP NR. 184 *** *** GNMAX= 1.902334E-04 [1.72E-02] ETOT= -17.149473 *** *** GNORM= 8.347792E-05 DETOT= -2.792E-07 *** *** CNSTR= 0.000000E+00 TCPU= 101.99 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149473 TO -17.149473 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0208774 PREDICTED STEP SIZE: 0.1119361 PERFORMED STEP SIZE: 0.0208774 1 2.823E-04 9.877E-05 -17.149239 2.338E-04 5.38 2 1.223E-04 2.253E-05 -17.149458 -2.188E-04 5.65 3 1.701E-04 7.654E-06 -17.149470 -1.203E-05 5.56 4 1.011E-04 3.556E-06 -17.149472 -2.267E-06 5.27 5 4.331E-05 2.253E-06 -17.149473 -5.348E-07 5.79 6 2.816E-05 1.459E-06 -17.149473 -2.379E-07 5.52 7 2.130E-05 9.505E-07 -17.149473 -1.079E-07 5.59 8 1.724E-05 4.484E-07 -17.149473 -6.107E-08 5.83 9 9.362E-06 2.292E-07 -17.149473 -1.003E-08 5.35 10 3.705E-06 1.267E-07 -17.149473 -1.300E-09 5.71 11 1.171E-06 7.124E-08 -17.149473 -6.473E-10 5.49 12 6.984E-07 4.036E-08 -17.149473 -5.564E-10 5.56 13 3.038E-07 2.421E-08 -17.149473 2.130E-10 5.84 14 1.198E-07 1.464E-08 -17.149473 -3.286E-10 5.33 15 8.382E-08 9.472E-09 -17.149473 1.941E-10 5.66 16 5.982E-08 6.176E-09 -17.149473 3.566E-10 5.36 17 4.992E-08 4.507E-09 -17.149473 -8.102E-11 5.58 18 4.960E-08 4.576E-09 -17.149473 -2.639E-10 5.72 19 4.915E-08 5.577E-09 -17.149473 -1.236E-10 5.74 20 5.024E-08 6.761E-09 -17.149473 2.742E-11 5.32 21 5.698E-08 6.329E-09 -17.149473 4.993E-10 5.65 22 4.954E-08 4.475E-09 -17.149473 1.136E-10 5.42 23 4.435E-08 3.813E-09 -17.149473 -4.293E-10 5.52 24 4.458E-08 3.407E-09 -17.149473 -4.065E-11 5.91 25 4.204E-08 3.529E-09 -17.149473 -1.010E-10 5.37 26 3.943E-08 3.769E-09 -17.149473 3.463E-10 5.49 27 3.933E-08 3.082E-09 -17.149473 1.786E-10 5.53 28 3.716E-08 2.883E-09 -17.149473 -3.639E-10 5.59 29 3.204E-08 2.832E-09 -17.149473 2.960E-10 5.55 30 3.164E-08 2.077E-09 -17.149473 -7.761E-11 5.78 31 3.129E-08 2.649E-09 -17.149473 -2.370E-11 5.34 32 2.760E-08 2.982E-09 -17.149473 5.595E-11 5.76 33 2.676E-08 2.514E-09 -17.149473 -3.223E-10 5.53 34 2.113E-08 4.115E-09 -17.149473 -1.411E-10 5.60 35 2.049E-08 2.014E-09 -17.149473 1.499E-10 6.00 36 1.829E-08 1.669E-09 -17.149473 8.742E-11 5.42 37 1.688E-08 1.905E-09 -17.149473 -1.978E-10 5.78 38 1.461E-08 1.733E-09 -17.149473 1.584E-10 5.48 39 1.495E-08 1.298E-09 -17.149473 -1.045E-10 5.38 40 1.680E-08 1.684E-09 -17.149473 8.030E-11 5.37 41 1.540E-08 1.209E-09 -17.149473 -2.647E-10 5.37 42 1.409E-08 1.344E-09 -17.149473 -2.235E-11 5.38 43 1.277E-08 1.363E-09 -17.149473 -8.140E-11 5.37 44 1.177E-08 1.838E-09 -17.149473 2.844E-10 5.38 45 1.160E-08 1.244E-09 -17.149473 -2.458E-10 5.37 46 1.095E-08 1.071E-09 -17.149473 1.040E-10 5.37 47 1.129E-08 1.105E-09 -17.149473 7.119E-11 5.38 48 1.069E-08 9.261E-10 -17.149473 -5.388E-11 5.37 49 9.748E-09 1.107E-09 -17.149473 9.095E-12 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9149 12.0474 12.5905 1.260E-04 -9.379E-05 4.385E-05 2 H 13.2612 13.8580 12.6408 2.809E-05 8.857E-05 8.184E-06 3 H 11.0743 11.9446 12.6499 -1.764E-04 -2.773E-06 1.419E-05 **************************************************************** *** TOTAL STEP NR. 6250 GEOMETRY STEP NR. 185 *** *** GNMAX= 1.763809E-04 [1.45E-02] ETOT= -17.149473 *** *** GNORM= 8.603225E-05 DETOT= -2.706E-07 *** *** CNSTR= 0.000000E+00 TCPU= 271.18 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149473 TO -17.149473 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0521935 PREDICTED STEP SIZE: 0.0878078 PERFORMED STEP SIZE: 0.0521935 1 1.096E-03 3.474E-04 -17.146991 2.483E-03 5.21 2 6.537E-04 9.188E-05 -17.149278 -2.287E-03 5.23 3 3.534E-04 4.194E-05 -17.149428 -1.498E-04 5.25 4 2.822E-04 1.465E-05 -17.149464 -3.680E-05 5.28 5 1.188E-04 7.172E-06 -17.149470 -5.992E-06 5.29 6 7.280E-05 4.046E-06 -17.149472 -1.867E-06 5.29 7 4.730E-05 2.636E-06 -17.149473 -7.041E-07 5.30 8 3.886E-05 1.585E-06 -17.149473 -3.595E-07 5.30 9 3.172E-05 8.664E-07 -17.149473 -1.178E-07 5.29 10 1.672E-05 4.891E-07 -17.149474 -2.923E-08 5.29 11 7.437E-06 2.801E-07 -17.149474 -5.912E-09 5.30 12 3.968E-06 1.549E-07 -17.149474 -1.716E-09 5.29 13 1.978E-06 8.074E-08 -17.149474 -8.530E-10 5.30 14 1.032E-06 4.293E-08 -17.149474 -1.595E-10 5.29 15 5.355E-07 2.641E-08 -17.149474 -2.788E-10 5.29 16 3.545E-07 1.715E-08 -17.149474 1.079E-11 5.29 17 1.433E-07 1.126E-08 -17.149474 2.353E-10 5.29 18 6.668E-08 7.835E-09 -17.149474 3.403E-10 5.30 19 5.768E-08 5.504E-09 -17.149474 -1.962E-10 5.29 20 5.686E-08 5.513E-09 -17.149474 -1.745E-10 5.29 21 5.658E-08 6.322E-09 -17.149474 1.645E-10 5.29 22 5.655E-08 5.768E-09 -17.149474 9.782E-11 5.30 23 5.822E-08 5.858E-09 -17.149474 1.816E-10 5.29 24 5.443E-08 4.783E-09 -17.149474 -8.994E-11 5.29 25 5.131E-08 4.265E-09 -17.149474 -4.263E-10 5.29 26 4.850E-08 4.202E-09 -17.149474 5.708E-10 5.29 27 4.450E-08 3.950E-09 -17.149474 -5.180E-10 5.30 28 4.056E-08 3.713E-09 -17.149474 1.739E-10 5.29 29 3.798E-08 3.402E-09 -17.149474 -7.661E-11 5.29 30 3.364E-08 2.978E-09 -17.149474 2.390E-10 5.29 31 3.250E-08 2.886E-09 -17.149474 -1.795E-10 5.30 32 2.940E-08 3.111E-09 -17.149474 3.987E-10 5.29 33 2.678E-08 2.358E-09 -17.149474 -4.153E-10 5.37 34 2.436E-08 2.631E-09 -17.149474 -2.070E-10 5.38 35 2.218E-08 2.072E-09 -17.149474 2.985E-10 5.37 36 1.998E-08 1.805E-09 -17.149474 -1.717E-11 5.37 37 1.876E-08 2.909E-09 -17.149474 3.131E-10 5.37 38 2.420E-08 4.047E-09 -17.149474 -4.709E-10 5.38 ODIIS| Insufficient progress; reset! 39 1.924E-08 1.854E-09 -17.149474 3.331E-10 5.29 40 1.391E-08 2.354E-09 -17.149474 8.701E-11 5.32 41 1.025E-08 1.599E-09 -17.149474 -3.274E-10 5.33 42 7.522E-09 1.525E-09 -17.149474 2.092E-10 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9213 12.0477 12.5895 2.182E-04 -3.496E-04 1.603E-05 2 H 13.2297 13.8655 12.6487 9.502E-05 3.829E-04 1.856E-05 3 H 11.0830 11.9059 12.6501 -3.321E-04 -4.170E-05 1.855E-05 **************************************************************** *** TOTAL STEP NR. 6292 GEOMETRY STEP NR. 186 *** *** GNMAX= 3.829455E-04 [3.87E-02] ETOT= -17.149474 *** *** GNORM= 2.207302E-04 DETOT= -4.951E-07 *** *** CNSTR= 0.000000E+00 TCPU= 222.72 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149473 TO -17.149474 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1043870 PREDICTED STEP SIZE: 0.0224080 PERFORMED STEP SIZE: 0.0224080 1 1.763E-03 5.169E-04 -17.144505 4.969E-03 5.21 2 1.477E-03 1.520E-04 -17.148990 -4.486E-03 5.23 3 2.819E-04 8.716E-05 -17.149348 -3.572E-04 5.25 4 3.543E-04 3.262E-05 -17.149452 -1.040E-04 5.27 5 1.329E-04 1.131E-05 -17.149471 -1.904E-05 5.29 6 7.045E-05 3.595E-06 -17.149474 -2.923E-06 5.29 7 3.595E-05 1.686E-06 -17.149474 -3.601E-07 5.29 8 2.409E-05 1.010E-06 -17.149474 -7.066E-08 5.29 9 1.241E-05 5.056E-07 -17.149474 -1.909E-08 5.29 10 9.073E-06 2.583E-07 -17.149474 -6.117E-09 5.29 11 4.052E-06 1.229E-07 -17.149474 -1.465E-09 5.29 12 1.101E-06 6.705E-08 -17.149474 -1.094E-09 5.29 13 8.564E-07 4.416E-08 -17.149474 2.769E-10 5.29 14 3.132E-07 2.780E-08 -17.149474 -3.145E-10 5.30 15 1.299E-07 1.762E-08 -17.149474 3.382E-10 5.29 16 9.466E-08 1.020E-08 -17.149474 -3.341E-11 5.28 17 1.390E-07 1.794E-08 -17.149474 -2.068E-10 5.29 18 5.556E-08 1.281E-08 -17.149474 -4.517E-10 5.29 19 4.063E-08 2.227E-09 -17.149474 6.425E-10 5.29 20 3.100E-08 2.337E-09 -17.149474 -3.326E-10 5.29 21 2.581E-08 2.145E-09 -17.149474 3.236E-10 5.29 22 2.142E-08 1.712E-09 -17.149474 1.169E-10 5.37 23 1.935E-08 1.533E-09 -17.149474 -1.949E-10 5.37 24 1.893E-08 1.468E-09 -17.149474 6.160E-11 5.37 25 1.835E-08 1.224E-09 -17.149474 -5.115E-11 5.37 26 1.806E-08 1.155E-09 -17.149474 -3.755E-12 5.37 27 1.642E-08 1.527E-09 -17.149474 -1.235E-10 5.37 28 1.571E-08 1.879E-09 -17.149474 -9.268E-11 5.37 29 1.564E-08 2.292E-09 -17.149474 5.539E-11 5.37 30 1.736E-08 1.917E-09 -17.149474 3.155E-10 5.37 31 1.760E-08 1.693E-09 -17.149474 3.776E-11 5.37 ODIIS| Insufficient progress; reset! 32 1.557E-08 1.470E-09 -17.149474 -5.303E-10 5.29 33 1.463E-08 2.023E-09 -17.149474 -2.289E-10 5.30 34 1.112E-08 1.380E-09 -17.149474 1.707E-10 5.33 35 6.204E-09 1.050E-09 -17.149474 -5.759E-12 5.35 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9332 12.0453 12.5875 -1.068E-04 -2.837E-04 2.038E-06 2 H 13.2315 13.8646 12.6478 5.483E-05 2.672E-04 1.558E-05 3 H 11.0967 11.8933 12.6500 4.298E-05 4.940E-06 6.680E-06 **************************************************************** *** TOTAL STEP NR. 6327 GEOMETRY STEP NR. 187 *** *** GNMAX= 2.837479E-04 [1.36E-02] ETOT= -17.149474 *** *** GNORM= 1.368305E-04 DETOT= -5.430E-07 *** *** CNSTR= 0.000000E+00 TCPU= 185.88 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149474 TO -17.149474 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2087740 PREDICTED STEP SIZE: 0.0366818 PERFORMED STEP SIZE: 0.0366818 1 1.813E-03 5.564E-04 -17.143773 5.701E-03 5.21 2 1.390E-03 1.615E-04 -17.148937 -5.164E-03 5.24 3 2.965E-04 9.060E-05 -17.149331 -3.941E-04 5.25 4 3.485E-04 3.211E-05 -17.149450 -1.191E-04 5.27 5 1.426E-04 1.168E-05 -17.149470 -1.989E-05 5.29 6 9.326E-05 4.543E-06 -17.149473 -3.442E-06 5.29 7 4.521E-05 2.530E-06 -17.149474 -6.473E-07 5.29 8 3.583E-05 1.541E-06 -17.149474 -2.027E-07 5.29 9 2.197E-05 9.176E-07 -17.149474 -7.339E-08 5.28 10 1.847E-05 5.266E-07 -17.149474 -3.723E-08 5.29 11 1.051E-05 3.156E-07 -17.149474 -1.320E-08 5.29 12 5.613E-06 2.061E-07 -17.149474 -4.620E-09 5.29 13 2.923E-06 1.225E-07 -17.149474 -1.398E-09 5.29 14 1.672E-06 6.759E-08 -17.149474 -6.973E-10 5.29 15 9.885E-07 4.140E-08 -17.149474 -9.839E-10 5.29 16 4.534E-07 2.558E-08 -17.149474 3.863E-10 5.29 17 2.167E-07 1.602E-08 -17.149474 -2.139E-10 5.29 18 1.352E-07 9.755E-09 -17.149474 5.018E-10 5.29 19 5.761E-08 6.004E-09 -17.149474 2.613E-10 5.29 20 4.827E-08 4.302E-09 -17.149474 -1.214E-10 5.29 21 4.944E-08 4.776E-09 -17.149474 -2.901E-10 5.29 22 5.622E-08 7.618E-09 -17.149474 7.065E-10 5.29 23 5.909E-08 6.745E-09 -17.149474 -6.499E-10 5.28 24 1.025E-07 1.619E-08 -17.149474 1.556E-10 5.29 25 4.570E-08 4.417E-09 -17.149474 -2.275E-10 5.29 26 2.141E-08 4.865E-09 -17.149474 1.702E-10 5.29 27 1.646E-08 2.202E-09 -17.149474 -9.546E-12 5.38 28 1.311E-08 1.619E-09 -17.149474 2.151E-10 5.36 29 1.140E-08 1.127E-09 -17.149474 -1.447E-10 5.37 30 1.019E-08 1.175E-09 -17.149474 -3.847E-11 5.37 31 8.764E-09 1.176E-09 -17.149474 -1.509E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9461 12.0477 12.5859 8.678E-05 -2.359E-04 -2.559E-05 2 H 13.2180 13.8713 12.6409 6.879E-05 2.627E-04 1.337E-05 3 H 11.1119 11.8687 12.6579 -1.517E-04 -3.597E-05 1.402E-05 **************************************************************** *** TOTAL STEP NR. 6358 GEOMETRY STEP NR. 188 *** *** GNMAX= 2.627103E-04 [2.46E-02] ETOT= -17.149474 *** *** GNORM= 1.342711E-04 DETOT= -2.839E-07 *** *** CNSTR= 0.000000E+00 TCPU= 164.21 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149474 TO -17.149474 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.4175481 PREDICTED STEP SIZE: 0.0144396 PERFORMED STEP SIZE: 0.0144396 1 8.730E-04 2.959E-04 -17.147824 1.651E-03 5.21 2 8.005E-04 8.590E-05 -17.149319 -1.495E-03 5.23 3 1.727E-04 4.824E-05 -17.149435 -1.162E-04 5.25 4 2.111E-04 1.846E-05 -17.149467 -3.203E-05 5.26 5 7.875E-05 6.870E-06 -17.149473 -6.198E-06 5.30 6 4.827E-05 2.505E-06 -17.149474 -1.144E-06 5.29 7 2.663E-05 1.330E-06 -17.149474 -2.223E-07 5.28 8 1.826E-05 8.928E-07 -17.149474 -6.181E-08 5.29 9 1.194E-05 5.182E-07 -17.149474 -2.431E-08 5.29 10 8.901E-06 3.216E-07 -17.149474 -1.092E-08 5.29 11 4.905E-06 1.891E-07 -17.149474 -4.321E-09 5.29 12 2.425E-06 1.199E-07 -17.149474 -1.738E-09 5.29 13 1.307E-06 6.961E-08 -17.149474 -5.725E-10 5.29 14 6.236E-07 3.867E-08 -17.149474 -2.364E-10 5.29 15 2.824E-07 2.449E-08 -17.149474 4.800E-10 5.29 16 8.481E-08 1.479E-08 -17.149474 -1.951E-10 5.29 17 6.421E-08 9.393E-09 -17.149474 1.722E-10 5.29 18 5.317E-08 5.999E-09 -17.149474 -7.461E-10 5.29 19 6.905E-08 1.016E-08 -17.149474 2.376E-10 5.29 20 7.798E-08 1.158E-08 -17.149474 3.300E-10 5.29 21 2.029E-07 2.702E-08 -17.149474 -1.585E-10 5.29 22 4.196E-08 5.533E-09 -17.149474 -1.963E-10 5.29 23 3.104E-08 2.789E-09 -17.149474 9.931E-11 5.29 24 2.461E-08 2.580E-09 -17.149474 7.705E-11 5.28 25 2.061E-08 2.004E-09 -17.149474 3.008E-10 5.38 26 1.937E-08 1.934E-09 -17.149474 -2.967E-10 5.37 27 1.844E-08 1.712E-09 -17.149474 -4.295E-11 5.37 28 1.713E-08 1.809E-09 -17.149474 7.037E-11 5.36 29 1.697E-08 1.228E-09 -17.149474 1.004E-10 5.37 30 1.697E-08 1.150E-09 -17.149474 1.671E-10 5.37 31 1.612E-08 1.303E-09 -17.149474 -5.721E-10 5.37 32 1.479E-08 1.139E-09 -17.149474 -4.073E-11 5.37 33 1.257E-08 1.480E-09 -17.149474 -3.621E-11 5.37 34 1.184E-08 1.657E-09 -17.149474 -8.176E-11 5.36 35 1.173E-08 1.915E-09 -17.149474 4.009E-11 5.37 36 1.510E-08 2.119E-09 -17.149474 1.029E-11 5.37 ODIIS| Insufficient progress; reset! 37 1.614E-08 1.883E-09 -17.149474 -1.844E-11 5.29 38 1.311E-08 1.982E-09 -17.149474 5.154E-10 5.31 39 7.097E-09 1.290E-09 -17.149474 -1.769E-10 5.33 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9500 12.0536 12.5855 3.143E-05 1.841E-04 -1.268E-05 2 H 13.2231 13.8759 12.6448 -2.600E-05 -1.925E-04 6.307E-07 3 H 11.1159 11.8759 12.6527 2.740E-06 5.918E-06 8.395E-06 **************************************************************** *** TOTAL STEP NR. 6397 GEOMETRY STEP NR. 189 *** *** GNMAX= 1.925312E-04 [7.27E-03] ETOT= -17.149474 *** *** GNORM= 8.999836E-05 DETOT= -7.818E-08 *** *** CNSTR= 0.000000E+00 TCPU= 207.15 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149474 TO -17.149474 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0130813 PERFORMED STEP SIZE: 0.0130813 1 3.925E-04 1.242E-04 -17.149176 2.979E-04 5.22 2 3.014E-04 3.490E-05 -17.149449 -2.722E-04 5.23 3 9.964E-05 1.823E-05 -17.149468 -1.935E-05 5.25 4 9.413E-05 6.211E-06 -17.149473 -5.398E-06 5.27 5 3.042E-05 2.446E-06 -17.149474 -8.514E-07 5.29 6 1.897E-05 1.148E-06 -17.149474 -1.746E-07 5.29 7 1.082E-05 6.976E-07 -17.149475 -4.954E-08 5.29 8 8.635E-06 4.470E-07 -17.149475 -1.990E-08 5.29 9 7.031E-06 2.603E-07 -17.149475 -8.926E-09 5.29 10 4.955E-06 1.470E-07 -17.149475 -3.686E-09 5.29 11 2.495E-06 8.359E-08 -17.149475 -3.273E-10 5.29 12 1.106E-06 4.878E-08 -17.149475 -8.728E-10 5.28 13 6.159E-07 2.559E-08 -17.149475 -1.900E-10 5.29 14 3.126E-07 1.371E-08 -17.149475 8.006E-10 5.29 15 1.254E-07 8.080E-09 -17.149475 -3.129E-10 5.29 16 3.483E-08 5.292E-09 -17.149475 -1.308E-10 5.29 17 4.883E-08 6.049E-09 -17.149475 1.881E-10 5.29 18 2.333E-08 3.842E-09 -17.149475 1.218E-10 5.29 19 1.508E-08 2.730E-09 -17.149475 -2.780E-10 5.37 20 1.359E-08 2.065E-09 -17.149475 4.720E-10 5.37 21 1.144E-08 1.870E-09 -17.149475 -1.177E-11 5.37 22 1.014E-08 1.614E-09 -17.149475 1.114E-10 5.37 23 8.354E-09 1.483E-09 -17.149475 -5.249E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9500 12.0561 12.5864 4.388E-05 -1.688E-05 -7.688E-06 2 H 13.2136 13.8802 12.6473 1.225E-05 2.361E-05 7.811E-06 3 H 11.1167 11.8689 12.6523 -4.789E-05 -6.639E-06 9.835E-06 **************************************************************** *** TOTAL STEP NR. 6420 GEOMETRY STEP NR. 190 *** *** GNMAX= 4.788689E-05 [9.44E-03] ETOT= -17.149475 *** *** GNORM= 2.465841E-05 DETOT= -1.127E-07 *** *** CNSTR= 0.000000E+00 TCPU= 121.89 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149474 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0081058 PERFORMED STEP SIZE: 0.0081058 1 3.778E-04 1.147E-04 -17.149228 2.462E-04 5.22 2 3.037E-04 3.315E-05 -17.149452 -2.235E-04 5.23 3 7.311E-05 1.841E-05 -17.149469 -1.686E-05 5.25 4 8.261E-05 6.542E-06 -17.149474 -4.908E-06 5.26 5 2.932E-05 2.338E-06 -17.149474 -8.273E-07 5.30 6 1.582E-05 8.921E-07 -17.149475 -1.359E-07 5.29 7 7.873E-06 4.729E-07 -17.149475 -2.468E-08 5.28 8 6.234E-06 2.908E-07 -17.149475 -7.818E-09 5.29 9 4.031E-06 1.727E-07 -17.149475 -2.977E-09 5.29 10 3.620E-06 9.752E-08 -17.149475 -8.943E-10 5.29 11 2.129E-06 5.520E-08 -17.149475 -1.473E-10 5.29 12 1.021E-06 3.392E-08 -17.149475 -5.387E-10 5.29 13 5.298E-07 1.930E-08 -17.149475 1.955E-10 5.29 14 1.242E-07 1.047E-08 -17.149475 3.379E-11 5.29 15 5.711E-08 6.073E-09 -17.149475 -3.147E-10 5.29 16 2.406E-07 3.325E-08 -17.149475 -2.392E-10 5.29 17 4.522E-08 2.866E-09 -17.149475 7.271E-10 5.29 18 2.273E-08 2.416E-09 -17.149475 -5.492E-10 5.29 19 1.700E-08 2.372E-09 -17.149475 1.029E-10 5.37 20 1.419E-08 1.987E-09 -17.149475 8.837E-11 5.37 21 1.418E-08 1.144E-09 -17.149475 -1.493E-10 5.37 22 1.296E-08 1.353E-09 -17.149475 -2.268E-11 5.37 23 1.257E-08 1.186E-09 -17.149475 -1.819E-11 5.37 24 1.098E-08 1.721E-09 -17.149475 1.431E-10 5.37 25 1.058E-08 1.173E-09 -17.149475 1.945E-10 5.37 26 1.065E-08 1.091E-09 -17.149475 -7.816E-11 5.37 27 1.052E-08 1.045E-09 -17.149475 -8.136E-12 5.37 28 9.470E-09 1.382E-09 -17.149475 -1.302E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9499 12.0587 12.5870 4.876E-05 -5.741E-05 -1.341E-06 2 H 13.2077 13.8837 12.6486 1.765E-05 6.816E-05 9.541E-06 3 H 11.1170 11.8658 12.6522 -5.834E-05 -8.055E-06 1.014E-05 **************************************************************** *** TOTAL STEP NR. 6448 GEOMETRY STEP NR. 191 *** *** GNMAX= 6.816234E-05 [5.90E-03] ETOT= -17.149475 *** *** GNORM= 3.985446E-05 DETOT= -2.214E-08 *** *** CNSTR= 0.000000E+00 TCPU= 148.74 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0061396 PERFORMED STEP SIZE: 0.0061396 1 2.528E-04 8.502E-05 -17.149335 1.392E-04 5.21 2 2.413E-04 2.454E-05 -17.149461 -1.261E-04 5.23 3 5.639E-05 1.378E-05 -17.149471 -9.767E-06 5.25 4 6.413E-05 5.161E-06 -17.149474 -2.709E-06 5.27 5 2.228E-05 1.828E-06 -17.149474 -5.060E-07 5.29 6 9.183E-06 6.672E-07 -17.149475 -8.377E-08 5.28 7 4.807E-06 3.660E-07 -17.149475 -1.527E-08 5.29 8 3.418E-06 2.513E-07 -17.149475 -5.724E-09 5.29 9 2.688E-06 1.580E-07 -17.149475 -2.120E-09 5.29 10 2.665E-06 9.331E-08 -17.149475 -1.910E-09 5.29 11 1.558E-06 5.124E-08 -17.149475 -3.269E-10 5.29 12 7.170E-07 3.052E-08 -17.149475 2.455E-11 5.29 13 2.858E-07 1.673E-08 -17.149475 -5.941E-10 5.29 14 1.153E-07 9.479E-09 -17.149475 7.968E-10 5.29 15 8.220E-08 5.568E-09 -17.149475 2.129E-10 5.29 16 6.697E-08 4.229E-09 -17.149475 -2.395E-10 5.29 17 6.589E-08 4.242E-09 -17.149475 1.887E-10 5.29 18 6.479E-08 3.873E-09 -17.149475 -4.320E-10 5.29 19 6.576E-08 4.937E-09 -17.149475 1.939E-10 5.29 20 6.851E-08 4.382E-09 -17.149475 -1.109E-10 5.29 21 6.314E-08 4.163E-09 -17.149475 6.934E-11 5.29 22 5.865E-08 3.258E-09 -17.149475 -6.865E-10 5.29 23 5.534E-08 2.945E-09 -17.149475 5.300E-10 5.29 24 5.202E-08 2.895E-09 -17.149475 -1.438E-10 5.29 25 4.745E-08 3.240E-09 -17.149475 -6.239E-12 5.29 26 4.428E-08 2.883E-09 -17.149475 -1.257E-10 5.29 27 3.945E-08 2.868E-09 -17.149475 4.433E-11 5.29 28 4.293E-08 9.506E-09 -17.149475 2.705E-10 5.29 29 4.447E-08 4.782E-09 -17.149475 -4.417E-10 5.28 30 3.590E-08 2.194E-09 -17.149475 -4.430E-11 5.29 31 3.119E-08 2.204E-09 -17.149475 5.421E-10 5.30 32 3.151E-08 1.632E-09 -17.149475 -1.476E-10 5.28 33 2.946E-08 2.631E-09 -17.149475 1.715E-10 5.29 34 2.589E-08 2.787E-09 -17.149475 -7.939E-11 5.37 35 2.535E-08 2.429E-09 -17.149475 1.667E-11 5.37 36 2.615E-08 1.636E-09 -17.149475 -1.220E-10 5.36 37 2.291E-08 2.136E-09 -17.149475 -3.174E-10 5.37 38 2.060E-08 1.963E-09 -17.149475 8.015E-11 5.37 39 1.974E-08 1.488E-09 -17.149475 9.649E-11 5.37 40 1.969E-08 1.422E-09 -17.149475 2.166E-10 5.37 41 1.913E-08 1.329E-09 -17.149475 2.395E-11 5.37 42 1.827E-08 1.393E-09 -17.149475 1.786E-10 5.37 43 1.769E-08 1.110E-09 -17.149475 6.580E-11 5.37 44 1.735E-08 1.107E-09 -17.149475 -1.453E-10 5.37 45 1.675E-08 1.298E-09 -17.149475 -8.053E-11 5.36 46 1.482E-08 1.590E-09 -17.149475 -9.916E-11 5.37 47 1.430E-08 1.472E-09 -17.149475 -4.814E-12 5.37 48 1.369E-08 1.535E-09 -17.149475 -6.907E-11 5.37 49 1.404E-08 1.625E-09 -17.149475 -1.183E-10 5.37 50 1.243E-08 1.515E-09 -17.149475 2.194E-10 5.37 51 1.042E-08 1.250E-09 -17.149475 -1.362E-10 5.37 52 9.728E-09 1.281E-09 -17.149475 8.113E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9488 12.0602 12.5875 2.223E-05 -5.585E-05 6.111E-06 2 H 13.2031 13.8857 12.6473 1.091E-05 5.992E-05 9.275E-06 3 H 11.1164 11.8639 12.6538 -2.623E-05 1.655E-07 9.392E-06 **************************************************************** *** TOTAL STEP NR. 6500 GEOMETRY STEP NR. 192 *** *** GNMAX= 5.992441E-05 [4.61E-03] ETOT= -17.149475 *** *** GNORM= 3.022647E-05 DETOT= -2.052E-08 *** *** CNSTR= 0.000000E+00 TCPU= 276.40 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0120173 PERFORMED STEP SIZE: 0.0120173 1 3.161E-04 1.089E-04 -17.149232 2.423E-04 5.21 2 3.006E-04 3.033E-05 -17.149453 -2.209E-04 5.23 3 8.586E-05 1.624E-05 -17.149469 -1.618E-05 5.25 4 8.431E-05 6.106E-06 -17.149474 -4.208E-06 5.27 5 2.845E-05 2.383E-06 -17.149474 -8.167E-07 5.29 6 1.533E-05 1.097E-06 -17.149475 -1.718E-07 5.29 7 9.780E-06 6.830E-07 -17.149475 -5.219E-08 5.29 8 7.298E-06 4.762E-07 -17.149475 -2.169E-08 5.29 9 6.700E-06 2.801E-07 -17.149475 -1.193E-08 5.29 10 5.128E-06 1.597E-07 -17.149475 -4.010E-09 5.29 11 2.461E-06 8.670E-08 -17.149475 -6.088E-10 5.29 12 1.110E-06 5.028E-08 -17.149475 -2.456E-10 5.29 13 6.530E-07 2.775E-08 -17.149475 -4.019E-10 5.29 14 3.664E-07 1.717E-08 -17.149475 9.014E-11 5.29 15 1.303E-07 1.134E-08 -17.149475 -3.804E-10 5.29 16 5.546E-08 7.853E-09 -17.149475 -2.910E-11 5.29 17 2.588E-06 2.907E-07 -17.149475 6.685E-09 5.29 18 3.743E-08 7.500E-09 -17.149475 -6.505E-09 5.29 19 2.552E-08 2.757E-09 -17.149475 1.561E-10 5.29 20 2.459E-08 2.810E-09 -17.149475 -2.141E-10 5.37 21 1.121E-08 2.156E-09 -17.149475 1.909E-11 5.37 22 7.776E-09 1.474E-09 -17.149475 6.426E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9471 12.0617 12.5876 2.003E-05 -3.993E-05 8.462E-06 2 H 13.1940 13.8883 12.6449 2.639E-06 4.036E-05 8.648E-06 3 H 11.1156 11.8580 12.6570 -1.761E-05 5.157E-06 9.524E-06 **************************************************************** *** TOTAL STEP NR. 6522 GEOMETRY STEP NR. 193 *** *** GNMAX= 4.036016E-05 [9.08E-03] ETOT= -17.149475 *** *** GNORM= 2.161661E-05 DETOT= -2.996E-08 *** *** CNSTR= 0.000000E+00 TCPU= 116.44 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0160977 PERFORMED STEP SIZE: 0.0160977 1 4.724E-04 1.427E-04 -17.149049 4.256E-04 5.21 2 3.789E-04 3.940E-05 -17.149437 -3.882E-04 5.23 3 1.198E-04 2.093E-05 -17.149466 -2.832E-05 5.25 4 1.040E-04 8.161E-06 -17.149473 -7.017E-06 5.27 5 4.639E-05 3.338E-06 -17.149474 -1.465E-06 5.29 6 2.527E-05 1.584E-06 -17.149474 -3.521E-07 5.28 7 1.787E-05 1.002E-06 -17.149475 -1.189E-07 5.29 8 1.315E-05 7.089E-07 -17.149475 -4.959E-08 5.29 9 1.169E-05 4.115E-07 -17.149475 -2.459E-08 5.28 10 7.837E-06 2.446E-07 -17.149475 -8.306E-09 5.29 11 3.591E-06 1.350E-07 -17.149475 -2.299E-09 5.29 12 1.660E-06 7.965E-08 -17.149475 -8.199E-10 5.29 13 1.063E-06 4.430E-08 -17.149475 -5.129E-10 5.29 14 6.766E-07 2.763E-08 -17.149475 1.167E-10 5.29 15 2.301E-07 1.820E-08 -17.149475 -1.562E-10 5.29 16 1.171E-07 1.227E-08 -17.149475 5.038E-11 5.29 17 6.835E-08 7.965E-09 -17.149475 -4.135E-10 5.29 18 7.574E-08 1.050E-08 -17.149475 3.190E-10 5.28 19 8.526E-08 1.148E-08 -17.149475 6.920E-10 5.30 20 1.026E-07 1.530E-08 -17.149475 -2.251E-10 5.29 21 1.357E-07 2.169E-08 -17.149475 -2.127E-11 5.28 22 3.866E-08 3.020E-09 -17.149475 -4.230E-10 5.30 23 2.801E-08 2.772E-09 -17.149475 -1.999E-10 5.29 24 1.059E-07 1.881E-08 -17.149475 3.617E-11 5.37 25 5.394E-08 7.356E-09 -17.149475 4.313E-10 5.36 26 5.718E-08 6.532E-09 -17.149475 2.852E-10 5.37 27 5.156E-08 8.974E-09 -17.149475 -6.186E-11 5.37 28 2.229E-08 2.414E-09 -17.149475 -6.857E-11 5.37 29 1.678E-08 2.085E-09 -17.149475 -6.528E-11 5.36 30 1.598E-08 1.661E-09 -17.149475 1.912E-10 5.37 31 1.310E-08 1.826E-09 -17.149475 -3.978E-10 5.37 32 1.226E-08 2.217E-09 -17.149475 5.431E-10 5.37 33 1.131E-08 1.849E-09 -17.149475 -3.831E-10 5.37 34 1.222E-08 1.794E-09 -17.149475 2.983E-10 5.37 35 1.235E-08 1.666E-09 -17.149475 -8.747E-11 5.37 36 1.062E-08 1.947E-09 -17.149475 -2.083E-10 5.37 37 1.048E-08 1.493E-09 -17.149475 -5.389E-12 5.37 38 9.387E-09 1.480E-09 -17.149475 -1.019E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9442 12.0617 12.5871 -1.053E-06 -1.179E-05 3.690E-06 2 H 13.1829 13.8894 12.6401 1.071E-05 2.290E-05 7.127E-06 3 H 11.1140 11.8495 12.6622 -7.956E-06 -5.839E-06 9.252E-06 **************************************************************** *** TOTAL STEP NR. 6560 GEOMETRY STEP NR. 194 *** *** GNMAX= 2.289972E-05 [1.11E-02] ETOT= -17.149475 *** *** GNORM= 1.067990E-05 DETOT= -3.209E-08 *** *** CNSTR= 0.000000E+00 TCPU= 202.00 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0125428 PERFORMED STEP SIZE: 0.0125428 1 4.315E-04 1.419E-04 -17.149069 4.059E-04 5.21 2 3.885E-04 4.010E-05 -17.149438 -3.693E-04 5.23 3 1.049E-04 2.173E-05 -17.149466 -2.774E-05 5.25 4 1.010E-04 8.446E-06 -17.149473 -6.977E-06 5.27 5 4.583E-05 3.325E-06 -17.149474 -1.415E-06 5.29 6 2.581E-05 1.390E-06 -17.149475 -3.080E-07 5.29 7 1.683E-05 8.249E-07 -17.149475 -8.430E-08 5.29 8 1.130E-05 5.836E-07 -17.149475 -2.893E-08 5.29 9 8.666E-06 3.372E-07 -17.149475 -1.280E-08 5.28 10 5.788E-06 2.060E-07 -17.149475 -5.079E-09 5.29 11 2.629E-06 1.120E-07 -17.149475 -1.671E-09 5.29 12 1.223E-06 6.457E-08 -17.149475 -7.263E-11 5.29 13 7.411E-07 3.352E-08 -17.149475 2.813E-10 5.29 14 2.078E-07 1.872E-08 -17.149475 -1.066E-09 5.29 15 1.119E-07 1.069E-08 -17.149475 6.219E-10 5.29 16 8.235E-08 6.499E-09 -17.149475 -2.858E-11 5.29 17 1.104E-07 1.122E-08 -17.149475 -2.706E-10 5.29 18 6.961E-08 1.494E-08 -17.149475 1.769E-10 5.29 19 2.322E-08 3.666E-09 -17.149475 -2.635E-10 5.29 20 1.466E-08 2.115E-09 -17.149475 2.086E-10 5.37 21 1.278E-08 1.756E-09 -17.149475 -3.044E-10 5.37 22 1.118E-08 1.438E-09 -17.149475 -2.725E-11 5.37 23 1.088E-08 1.347E-09 -17.149475 -2.525E-10 5.37 24 8.393E-09 1.504E-09 -17.149475 5.105E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9417 12.0600 12.5861 4.713E-05 -4.247E-05 -1.430E-05 2 H 13.1742 13.8884 12.6432 -2.893E-05 1.550E-05 9.001E-06 3 H 11.1121 11.8422 12.6604 -1.921E-05 3.018E-05 1.091E-05 **************************************************************** *** TOTAL STEP NR. 6584 GEOMETRY STEP NR. 195 *** *** GNMAX= 4.712602E-05 [8.73E-03] ETOT= -17.149475 *** *** GNORM= 2.745843E-05 DETOT= -1.926E-09 *** *** CNSTR= 0.000000E+00 TCPU= 127.18 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP FAILED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0156785 PREDICTED STEP SIZE: 0.0030603 PERFORMED STEP SIZE: 0.0030603 1 1.297E-04 4.436E-05 -17.149437 3.806E-05 5.21 2 1.317E-04 1.284E-05 -17.149471 -3.448E-05 5.23 3 2.780E-05 7.233E-06 -17.149474 -2.695E-06 5.25 4 3.057E-05 2.784E-06 -17.149474 -7.308E-07 5.27 5 1.153E-05 9.946E-07 -17.149475 -1.425E-07 5.28 6 4.450E-06 3.501E-07 -17.149475 -2.401E-08 5.30 7 2.535E-06 1.927E-07 -17.149475 -4.262E-09 5.29 8 1.760E-06 1.378E-07 -17.149475 -1.932E-09 5.29 9 1.524E-06 8.942E-08 -17.149475 -4.176E-10 5.29 10 1.631E-06 5.479E-08 -17.149475 -7.498E-10 5.29 11 1.027E-06 3.010E-08 -17.149475 1.638E-12 5.29 12 2.829E-07 1.698E-08 -17.149475 -3.343E-10 5.29 13 1.315E-07 9.441E-09 -17.149475 3.968E-10 5.29 14 9.450E-08 5.147E-09 -17.149475 1.932E-11 5.29 15 7.541E-08 3.609E-09 -17.149475 -5.910E-11 5.29 16 8.950E-08 5.812E-09 -17.149475 5.175E-11 5.28 17 9.821E-08 6.232E-09 -17.149475 -5.446E-12 5.30 18 4.068E-07 5.339E-08 -17.149475 2.333E-10 5.29 19 6.225E-07 8.875E-08 -17.149475 -3.189E-10 5.28 20 4.701E-08 3.696E-09 -17.149475 2.771E-10 5.29 21 3.746E-08 2.270E-09 -17.149475 -1.481E-10 5.29 22 2.904E-08 2.376E-09 -17.149475 -2.811E-10 5.29 23 2.049E-08 2.369E-09 -17.149475 -8.495E-11 5.36 24 1.711E-08 2.193E-09 -17.149475 1.517E-10 5.37 25 1.596E-08 1.582E-09 -17.149475 1.455E-10 5.37 26 2.048E-08 1.936E-09 -17.149475 -1.726E-10 5.37 27 1.432E-08 1.184E-09 -17.149475 3.775E-10 5.37 28 1.334E-08 9.301E-10 -17.149475 -3.120E-10 5.37 29 1.292E-08 8.936E-10 -17.149475 -3.809E-11 5.37 30 1.125E-08 9.172E-10 -17.149475 1.678E-10 5.37 31 1.016E-08 7.387E-10 -17.149475 1.160E-10 5.37 32 9.517E-09 7.653E-10 -17.149475 9.436E-11 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9425 12.0594 12.5863 -1.443E-05 1.311E-05 -6.166E-06 2 H 13.1759 13.8877 12.6414 -4.224E-06 -1.646E-05 6.517E-06 3 H 11.1130 11.8420 12.6613 1.857E-05 6.001E-06 8.395E-06 **************************************************************** *** TOTAL STEP NR. 6616 GEOMETRY STEP NR. 196 *** *** GNMAX= 1.857145E-05 [1.80E-03] ETOT= -17.149475 *** *** GNORM= 1.154964E-05 DETOT= -1.832E-08 *** *** CNSTR= 0.000000E+00 TCPU= 169.88 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0313569 PREDICTED STEP SIZE: 0.0034926 PERFORMED STEP SIZE: 0.0034926 1 1.757E-04 5.213E-05 -17.149423 5.125E-05 5.21 2 1.482E-04 1.510E-05 -17.149470 -4.643E-05 5.23 3 3.356E-05 8.494E-06 -17.149473 -3.574E-06 5.25 4 3.996E-05 3.093E-06 -17.149474 -1.028E-06 5.26 5 1.413E-05 1.101E-06 -17.149475 -1.815E-07 5.29 6 6.238E-06 4.010E-07 -17.149475 -2.927E-08 5.29 7 3.081E-06 2.089E-07 -17.149475 -5.216E-09 5.29 8 2.454E-06 1.328E-07 -17.149475 -1.918E-09 5.29 9 1.602E-06 8.047E-08 -17.149475 -1.433E-10 5.29 10 1.566E-06 4.673E-08 -17.149475 -4.437E-10 5.29 11 9.867E-07 2.669E-08 -17.149475 -6.284E-11 5.29 12 4.856E-07 1.678E-08 -17.149475 6.732E-10 5.28 13 1.946E-07 9.646E-09 -17.149475 -4.135E-10 5.29 14 8.102E-08 5.656E-09 -17.149475 -7.718E-11 5.29 15 4.348E-08 6.072E-09 -17.149475 3.511E-11 5.29 16 5.613E-08 1.196E-08 -17.149475 -4.203E-10 5.29 17 5.539E-08 1.044E-08 -17.149475 5.675E-11 5.29 18 1.264E-08 2.116E-09 -17.149475 2.041E-10 5.28 19 1.217E-08 1.790E-09 -17.149475 1.511E-10 5.37 20 1.165E-08 1.487E-09 -17.149475 1.024E-10 5.37 21 1.111E-08 1.066E-09 -17.149475 -1.867E-11 5.36 22 1.060E-08 1.035E-09 -17.149475 -1.517E-11 5.38 23 9.388E-09 1.310E-09 -17.149475 3.321E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9437 12.0592 12.5864 -5.178E-06 4.476E-06 -5.744E-06 2 H 13.1749 13.8878 12.6408 1.032E-05 6.461E-06 6.611E-06 3 H 11.1144 11.8393 12.6617 -3.971E-06 -8.647E-06 8.923E-06 **************************************************************** *** TOTAL STEP NR. 6639 GEOMETRY STEP NR. 197 *** *** GNMAX= 1.031526E-05 [2.68E-03] ETOT= -17.149475 *** *** GNORM= 7.006855E-06 DETOT= -4.726E-09 *** *** CNSTR= 0.000000E+00 TCPU= 121.87 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0627138 PREDICTED STEP SIZE: 0.0030624 PERFORMED STEP SIZE: 0.0030624 1 1.657E-04 5.615E-05 -17.149415 6.011E-05 5.21 2 1.717E-04 1.638E-05 -17.149469 -5.433E-05 5.23 3 3.316E-05 9.333E-06 -17.149473 -4.313E-06 5.25 4 3.957E-05 3.577E-06 -17.149474 -1.194E-06 5.27 5 1.518E-05 1.246E-06 -17.149475 -2.308E-07 5.29 6 5.597E-06 4.061E-07 -17.149475 -3.619E-08 5.29 7 2.633E-06 2.038E-07 -17.149475 -5.647E-09 5.29 8 1.777E-06 1.394E-07 -17.149475 -1.394E-09 5.29 9 1.298E-06 8.754E-08 -17.149475 -5.074E-10 5.29 10 1.369E-06 5.491E-08 -17.149475 -1.102E-09 5.29 11 9.820E-07 3.099E-08 -17.149475 4.846E-10 5.29 12 2.634E-07 1.843E-08 -17.149475 -1.633E-10 5.29 13 1.485E-07 1.065E-08 -17.149475 -3.400E-10 5.29 14 1.550E-07 2.425E-08 -17.149475 6.668E-10 5.29 15 2.874E-08 3.051E-09 -17.149475 -3.234E-10 5.28 16 2.518E-08 2.524E-09 -17.149475 -9.863E-11 5.37 17 1.698E-08 2.145E-09 -17.149475 -3.089E-10 5.37 18 1.312E-08 2.329E-09 -17.149475 -3.208E-10 5.37 19 1.063E-08 2.398E-09 -17.149475 4.649E-10 5.37 20 1.102E-08 2.034E-09 -17.149475 -1.402E-10 5.37 21 6.692E-09 1.454E-09 -17.149475 -1.224E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9444 12.0580 12.5865 -2.087E-05 1.261E-05 -3.156E-06 2 H 13.1749 13.8867 12.6417 1.114E-05 -2.597E-06 6.379E-06 3 H 11.1152 11.8375 12.6604 1.156E-05 -8.918E-06 8.047E-06 **************************************************************** *** TOTAL STEP NR. 6660 GEOMETRY STEP NR. 198 *** *** GNMAX= 2.086817E-05 [1.83E-03] ETOT= -17.149475 *** *** GNORM= 1.082189E-05 DETOT= -7.154E-09 *** *** CNSTR= 0.000000E+00 TCPU= 111.38 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1254276 PREDICTED STEP SIZE: 0.0076888 PERFORMED STEP SIZE: 0.0076888 1 3.418E-04 1.070E-04 -17.149251 2.236E-04 5.24 2 3.098E-04 3.084E-05 -17.149454 -2.026E-04 5.23 3 6.498E-05 1.724E-05 -17.149469 -1.578E-05 5.25 4 6.994E-05 6.619E-06 -17.149474 -4.212E-06 5.28 5 2.704E-05 2.422E-06 -17.149474 -8.247E-07 5.29 6 1.341E-05 8.971E-07 -17.149475 -1.497E-07 5.29 7 7.988E-06 5.041E-07 -17.149475 -3.044E-08 5.30 8 5.382E-06 3.571E-07 -17.149475 -1.032E-08 5.29 9 4.459E-06 2.196E-07 -17.149475 -5.339E-09 5.29 10 4.036E-06 1.329E-07 -17.149475 -2.338E-09 5.30 11 2.230E-06 7.342E-08 -17.149475 -1.484E-09 5.29 12 1.048E-06 4.389E-08 -17.149475 -1.337E-10 5.30 13 6.515E-07 2.440E-08 -17.149475 -6.485E-11 5.29 14 3.198E-07 1.424E-08 -17.149475 4.123E-10 5.29 15 1.141E-07 8.957E-09 -17.149475 -3.029E-10 5.29 16 3.845E-08 6.050E-09 -17.149475 1.021E-10 5.29 17 3.114E-08 4.327E-09 -17.149475 -1.960E-10 5.30 18 4.625E-08 9.678E-09 -17.149475 2.287E-10 5.29 19 5.057E-08 1.045E-08 -17.149475 1.005E-10 5.29 20 9.096E-08 1.693E-08 -17.149475 -2.464E-10 5.29 21 4.597E-08 1.016E-08 -17.149475 2.090E-10 5.29 22 1.984E-08 2.374E-09 -17.149475 3.785E-11 5.29 23 1.857E-08 2.129E-09 -17.149475 -3.566E-11 5.38 24 1.599E-08 1.776E-09 -17.149475 -4.744E-11 5.36 25 1.287E-08 1.919E-09 -17.149475 -1.316E-10 5.38 26 1.270E-08 1.454E-09 -17.149475 3.004E-10 5.37 27 1.325E-08 1.323E-09 -17.149475 7.660E-11 5.37 28 1.374E-08 1.348E-09 -17.149475 -1.430E-10 5.38 29 1.259E-08 1.874E-09 -17.149475 -5.809E-12 5.37 30 1.275E-08 1.486E-09 -17.149475 2.364E-11 5.36 31 1.192E-08 1.410E-09 -17.149475 -4.764E-11 5.38 32 1.092E-08 1.852E-09 -17.149475 3.773E-11 5.37 33 8.552E-09 1.140E-09 -17.149475 1.832E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9450 12.0557 12.5868 -1.736E-05 1.387E-05 1.178E-06 2 H 13.1723 13.8847 12.6440 5.411E-06 -1.093E-05 6.558E-06 3 H 11.1160 11.8321 12.6576 1.429E-05 -4.514E-06 7.805E-06 **************************************************************** *** TOTAL STEP NR. 6693 GEOMETRY STEP NR. 199 *** *** GNMAX= 1.735758E-05 [5.39E-03] ETOT= -17.149475 *** *** GNORM= 1.039477E-05 DETOT= -9.672E-09 *** *** CNSTR= 0.000000E+00 TCPU= 175.37 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.2508552 PREDICTED STEP SIZE: 0.0032466 PERFORMED STEP SIZE: 0.0032466 1 1.016E-04 3.375E-05 -17.149452 2.279E-05 5.21 2 8.786E-05 9.514E-06 -17.149473 -2.077E-05 5.24 3 2.371E-05 5.125E-06 -17.149474 -1.537E-06 5.25 4 2.260E-05 1.938E-06 -17.149475 -3.985E-07 5.27 5 1.001E-05 7.448E-07 -17.149475 -7.730E-08 5.29 6 5.209E-06 3.180E-07 -17.149475 -1.639E-08 5.30 7 3.399E-06 1.946E-07 -17.149475 -4.473E-09 5.29 8 2.379E-06 1.367E-07 -17.149475 -1.418E-09 5.29 9 2.075E-06 7.941E-08 -17.149475 -9.340E-10 5.30 10 1.531E-06 4.608E-08 -17.149475 -7.225E-10 5.29 11 7.345E-07 2.428E-08 -17.149475 5.142E-10 5.29 12 2.454E-07 1.282E-08 -17.149475 2.379E-11 5.29 13 2.166E-07 7.372E-09 -17.149475 -3.866E-10 5.29 14 2.591E-07 1.299E-08 -17.149475 -1.897E-10 5.29 15 2.648E-07 2.719E-08 -17.149475 5.536E-10 5.30 16 7.884E-08 3.757E-09 -17.149475 -2.393E-10 5.29 17 5.290E-08 2.372E-09 -17.149475 3.592E-10 5.29 18 4.845E-08 1.658E-09 -17.149475 1.597E-11 5.30 19 4.524E-08 1.603E-09 -17.149475 -2.528E-10 5.29 20 4.387E-08 1.530E-09 -17.149475 4.789E-11 5.29 21 4.382E-08 1.335E-09 -17.149475 -1.559E-10 5.29 22 4.040E-08 1.664E-09 -17.149475 -2.751E-10 5.29 23 3.720E-08 1.703E-09 -17.149475 -2.223E-10 5.30 24 3.218E-08 1.556E-09 -17.149475 3.190E-10 5.29 25 2.972E-08 1.396E-09 -17.149475 -2.266E-10 5.30 26 2.796E-08 1.490E-09 -17.149475 -2.700E-11 5.37 27 2.729E-08 1.508E-09 -17.149475 -1.862E-11 5.37 28 2.795E-08 1.765E-09 -17.149475 2.165E-11 5.37 29 2.836E-08 1.662E-09 -17.149475 -6.847E-11 5.38 30 2.314E-08 1.288E-09 -17.149475 2.928E-10 5.37 31 2.003E-08 1.071E-09 -17.149475 7.291E-11 5.37 32 1.932E-08 9.474E-10 -17.149475 -2.105E-10 5.38 33 1.891E-08 9.033E-10 -17.149475 9.776E-11 5.37 34 1.853E-08 7.567E-10 -17.149475 8.091E-11 5.38 35 1.810E-08 7.398E-10 -17.149475 -4.468E-11 5.37 36 1.640E-08 7.814E-10 -17.149475 4.031E-11 5.37 37 1.559E-08 7.236E-10 -17.149475 -4.418E-11 5.37 38 1.538E-08 7.642E-10 -17.149475 2.276E-10 5.38 39 1.472E-08 7.377E-10 -17.149475 -6.405E-11 5.37 40 1.377E-08 7.881E-10 -17.149475 1.213E-10 5.37 41 1.373E-08 6.930E-10 -17.149475 1.129E-11 5.38 42 1.329E-08 6.663E-10 -17.149475 3.324E-11 5.37 43 1.269E-08 6.615E-10 -17.149475 1.386E-12 5.37 44 1.224E-08 6.701E-10 -17.149475 4.864E-12 5.37 45 1.189E-08 6.787E-10 -17.149475 -3.086E-11 5.37 46 1.180E-08 6.139E-10 -17.149475 4.514E-11 5.38 47 1.139E-08 6.300E-10 -17.149475 -3.319E-11 5.37 48 1.093E-08 6.303E-10 -17.149475 -8.146E-12 5.37 49 9.846E-09 6.668E-10 -17.149475 -1.119E-12 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9450 12.0550 12.5871 -1.243E-05 7.600E-06 4.078E-06 2 H 13.1706 13.8843 12.6428 -3.200E-06 -1.378E-05 6.700E-06 3 H 11.1162 11.8298 12.6570 1.796E-05 3.873E-06 7.865E-06 **************************************************************** *** TOTAL STEP NR. 6742 GEOMETRY STEP NR. 200 *** *** GNMAX= 1.796408E-05 [2.23E-03] ETOT= -17.149475 *** *** GNORM= 9.852063E-06 DETOT= -1.337E-08 *** *** CNSTR= 0.000000E+00 TCPU= 261.09 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0132985 PERFORMED STEP SIZE: 0.0132985 1 2.336E-04 9.156E-05 -17.149292 1.826E-04 5.21 2 2.031E-04 2.413E-05 -17.149460 -1.680E-04 5.23 3 7.668E-05 1.187E-05 -17.149471 -1.115E-05 5.25 4 6.916E-05 4.620E-06 -17.149474 -2.648E-06 5.27 5 3.524E-05 2.083E-06 -17.149474 -5.591E-07 5.28 6 1.889E-05 1.127E-06 -17.149475 -1.662E-07 5.30 7 1.374E-05 7.300E-07 -17.149475 -6.763E-08 5.29 8 1.092E-05 4.824E-07 -17.149475 -2.981E-08 5.29 9 8.300E-06 2.647E-07 -17.149475 -1.208E-08 5.30 10 4.884E-06 1.495E-07 -17.149475 -3.219E-09 5.29 11 2.326E-06 7.987E-08 -17.149475 -1.005E-09 5.29 12 1.248E-06 4.514E-08 -17.149475 5.077E-10 5.29 13 6.854E-07 2.467E-08 -17.149475 -2.678E-10 5.30 14 4.853E-07 1.471E-08 -17.149475 1.931E-10 5.29 15 3.581E-07 9.064E-09 -17.149475 -3.467E-10 5.29 16 4.276E-07 1.230E-08 -17.149475 -2.646E-10 5.30 17 3.364E-06 1.714E-07 -17.149475 1.623E-09 5.29 18 6.345E-07 4.629E-08 -17.149475 -1.901E-09 5.29 19 9.035E-07 3.081E-08 -17.149475 8.898E-10 5.29 20 8.012E-08 4.279E-09 -17.149475 -2.256E-10 5.29 21 2.601E-08 2.813E-09 -17.149475 -3.113E-10 5.29 22 1.129E-08 2.220E-09 -17.149475 2.170E-10 5.38 23 8.518E-09 1.800E-09 -17.149475 -2.555E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9445 12.0537 12.5879 2.966E-05 -1.037E-05 1.290E-05 2 H 13.1626 13.8840 12.6372 -2.950E-05 -1.970E-05 6.979E-06 3 H 11.1163 11.8220 12.6528 1.416E-06 2.619E-05 8.751E-06 **************************************************************** *** TOTAL STEP NR. 6765 GEOMETRY STEP NR. 201 *** *** GNMAX= 2.965849E-05 [7.96E-03] ETOT= -17.149475 *** *** GNORM= 1.892830E-05 DETOT= -5.136E-08 *** *** CNSTR= 0.000000E+00 TCPU= 121.69 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0134016 PERFORMED STEP SIZE: 0.0134016 1 1.933E-04 7.451E-05 -17.149346 1.284E-04 5.22 2 1.578E-04 1.835E-05 -17.149465 -1.189E-04 5.23 3 9.266E-05 8.492E-06 -17.149472 -7.228E-06 5.25 4 5.727E-05 3.567E-06 -17.149474 -1.722E-06 5.27 5 2.368E-05 1.817E-06 -17.149475 -4.118E-07 5.29 6 1.136E-05 1.099E-06 -17.149475 -1.549E-07 5.30 7 9.416E-06 7.129E-07 -17.149475 -7.634E-08 5.29 8 8.770E-06 4.311E-07 -17.149475 -3.635E-08 5.29 9 7.199E-06 2.311E-07 -17.149475 -1.257E-08 5.30 10 4.782E-06 1.278E-07 -17.149475 -2.066E-09 5.29 11 2.561E-06 7.413E-08 -17.149475 -9.130E-10 5.29 12 1.250E-06 4.557E-08 -17.149475 -3.191E-10 5.30 13 5.653E-07 2.915E-08 -17.149475 1.244E-10 5.29 14 2.671E-07 1.880E-08 -17.149475 4.332E-10 5.30 15 1.873E-07 1.299E-08 -17.149475 -6.337E-10 5.29 16 2.078E-07 1.480E-08 -17.149475 -4.328E-11 5.29 17 2.718E-07 2.019E-08 -17.149475 5.980E-10 5.29 18 3.478E-07 2.181E-08 -17.149475 -4.605E-10 5.30 19 3.049E-06 1.689E-07 -17.149475 2.260E-09 5.29 20 5.826E-08 5.657E-09 -17.149475 -2.305E-09 5.30 21 9.012E-08 3.054E-09 -17.149475 1.590E-10 5.29 22 7.106E-08 2.656E-09 -17.149475 -5.126E-11 5.29 23 6.829E-08 2.383E-09 -17.149475 -3.887E-11 5.29 24 6.962E-08 5.161E-09 -17.149475 -1.394E-10 5.29 25 8.784E-08 5.900E-09 -17.149475 5.212E-12 5.30 26 1.073E-07 6.607E-09 -17.149475 3.934E-10 5.29 27 7.058E-08 3.820E-09 -17.149475 -1.256E-10 5.30 28 1.447E-07 1.771E-08 -17.149475 5.204E-10 5.29 29 4.444E-08 2.685E-09 -17.149475 -2.516E-10 5.29 30 3.931E-08 1.973E-09 -17.149475 -4.236E-10 5.29 31 2.579E-08 2.315E-09 -17.149475 2.283E-10 5.30 32 1.964E-08 3.480E-09 -17.149475 4.172E-10 5.37 33 1.830E-08 2.851E-09 -17.149475 3.451E-11 5.37 34 1.747E-08 2.388E-09 -17.149475 -5.073E-10 5.38 35 1.990E-08 1.718E-09 -17.149475 -1.732E-10 5.37 36 2.051E-08 1.343E-09 -17.149475 2.455E-10 5.37 37 2.089E-08 1.236E-09 -17.149475 4.796E-12 5.38 38 2.155E-08 9.984E-10 -17.149475 7.506E-11 5.37 39 2.231E-08 1.036E-09 -17.149475 -1.178E-10 5.37 40 2.072E-08 9.942E-10 -17.149475 1.629E-10 5.37 41 1.846E-08 1.201E-09 -17.149475 -3.363E-10 5.37 42 1.721E-08 1.026E-09 -17.149475 1.655E-10 5.38 43 1.625E-08 9.165E-10 -17.149475 1.799E-10 5.37 44 1.585E-08 8.262E-10 -17.149475 2.144E-11 5.37 45 1.571E-08 1.022E-09 -17.149475 2.847E-11 5.38 46 1.567E-08 9.443E-10 -17.149475 -2.018E-12 5.37 47 1.536E-08 9.174E-10 -17.149475 -6.761E-12 5.38 ODIIS| Insufficient progress; reset! 48 1.466E-08 8.779E-10 -17.149475 6.102E-11 5.29 49 9.103E-09 1.720E-09 -17.149475 7.602E-11 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9437 12.0533 12.5884 5.204E-05 -3.297E-05 1.891E-05 2 H 13.1563 13.8845 12.6277 -5.043E-05 -1.771E-05 6.650E-06 3 H 11.1158 11.8172 12.6478 -1.134E-06 4.621E-05 8.549E-06 **************************************************************** *** TOTAL STEP NR. 6814 GEOMETRY STEP NR. 202 *** *** GNMAX= 5.204327E-05 [9.47E-03] ETOT= -17.149475 *** *** GNORM= 3.208223E-05 DETOT= -5.929E-08 *** *** CNSTR= 0.000000E+00 TCPU= 260.49 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0224219 PERFORMED STEP SIZE: 0.0224219 1 3.815E-04 1.273E-04 -17.149096 3.787E-04 5.22 2 3.564E-04 3.178E-05 -17.149445 -3.487E-04 5.23 3 1.606E-04 1.556E-05 -17.149467 -2.253E-05 5.26 4 1.106E-04 6.531E-06 -17.149473 -5.422E-06 5.27 5 4.831E-05 3.201E-06 -17.149474 -1.296E-06 5.29 6 2.110E-05 1.869E-06 -17.149475 -4.727E-07 5.29 7 1.768E-05 1.205E-06 -17.149475 -2.368E-07 5.29 8 1.291E-05 7.677E-07 -17.149475 -1.105E-07 5.30 9 9.001E-06 4.085E-07 -17.149475 -4.113E-08 5.29 10 6.729E-06 2.261E-07 -17.149475 -6.828E-09 5.29 11 4.113E-06 1.260E-07 -17.149475 -1.313E-09 5.30 12 1.834E-06 7.692E-08 -17.149475 -2.856E-10 5.29 13 7.948E-07 4.499E-08 -17.149475 -2.439E-10 5.29 14 4.113E-07 2.939E-08 -17.149475 1.546E-10 5.30 15 1.664E-07 1.927E-08 -17.149475 -6.118E-11 5.29 16 1.590E-07 1.291E-08 -17.149475 -1.925E-10 5.31 17 5.964E-07 5.422E-08 -17.149475 5.054E-10 5.28 18 1.223E-07 1.705E-08 -17.149475 -9.100E-10 5.29 19 9.804E-08 1.149E-08 -17.149475 8.157E-10 5.30 20 1.512E-08 2.969E-09 -17.149475 -6.793E-10 5.29 21 1.430E-08 2.614E-09 -17.149475 6.579E-10 5.37 22 1.428E-08 2.058E-09 -17.149475 -1.709E-10 5.37 23 1.230E-08 1.837E-09 -17.149475 -3.712E-10 5.37 24 8.810E-09 1.711E-09 -17.149475 2.599E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9418 12.0536 12.5886 1.028E-04 -5.584E-05 2.123E-05 2 H 13.1496 13.8857 12.6111 -7.026E-05 -1.030E-05 5.043E-06 3 H 11.1140 11.8139 12.6349 -3.392E-05 6.182E-05 7.649E-06 **************************************************************** *** TOTAL STEP NR. 6838 GEOMETRY STEP NR. 203 *** *** GNMAX= 1.027595E-04 [1.66E-02] ETOT= -17.149475 *** *** GNORM= 5.188314E-05 DETOT= -1.120E-07 *** *** CNSTR= 0.000000E+00 TCPU= 127.18 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0256029 PERFORMED STEP SIZE: 0.0256029 1 5.052E-04 1.533E-04 -17.148916 5.588E-04 5.22 2 5.507E-04 3.902E-05 -17.149428 -5.118E-04 5.23 3 1.696E-04 1.996E-05 -17.149464 -3.579E-05 5.26 4 1.289E-04 8.303E-06 -17.149472 -8.126E-06 5.27 5 5.655E-05 3.957E-06 -17.149474 -1.927E-06 5.29 6 2.976E-05 2.208E-06 -17.149474 -6.797E-07 5.29 7 2.343E-05 1.413E-06 -17.149475 -3.438E-07 5.29 8 1.635E-05 9.621E-07 -17.149475 -1.526E-07 5.29 9 1.014E-05 5.078E-07 -17.149475 -6.107E-08 5.29 10 7.427E-06 2.908E-07 -17.149475 -9.755E-09 5.30 11 4.892E-06 1.566E-07 -17.149475 -1.651E-09 5.29 12 2.028E-06 9.551E-08 -17.149475 -8.630E-10 5.29 13 1.020E-06 5.149E-08 -17.149475 -3.538E-10 5.29 14 5.663E-07 3.191E-08 -17.149475 -4.074E-11 5.30 15 3.220E-07 2.098E-08 -17.149475 3.538E-10 5.29 16 2.013E-07 1.394E-08 -17.149475 -3.874E-10 5.30 17 1.905E-07 8.657E-09 -17.149475 5.283E-10 5.29 18 1.999E-07 5.423E-09 -17.149475 -4.031E-10 5.29 19 1.918E-07 5.317E-09 -17.149475 -2.716E-10 5.29 20 1.849E-07 6.627E-09 -17.149475 6.876E-10 5.29 21 1.849E-07 1.320E-08 -17.149475 -1.969E-10 5.30 22 1.733E-07 5.255E-09 -17.149475 -8.473E-11 5.29 23 1.396E-07 2.669E-09 -17.149475 4.565E-12 5.29 24 1.233E-07 2.709E-09 -17.149475 1.063E-10 5.29 25 1.091E-07 2.245E-09 -17.149475 -9.544E-11 5.30 26 9.794E-08 2.134E-09 -17.149475 -1.166E-10 5.29 27 8.483E-08 1.877E-09 -17.149475 2.641E-10 5.29 28 7.870E-08 1.598E-09 -17.149475 -1.346E-10 5.29 29 6.782E-08 2.846E-09 -17.149475 9.764E-11 5.29 30 6.385E-08 1.348E-09 -17.149475 -2.083E-10 5.30 31 5.392E-08 1.765E-09 -17.149475 -2.285E-10 5.29 32 5.240E-08 1.718E-09 -17.149475 2.185E-10 5.29 33 5.056E-08 1.320E-09 -17.149475 -5.064E-11 5.30 34 4.605E-08 1.338E-09 -17.149475 -4.258E-11 5.29 35 4.047E-08 1.327E-09 -17.149475 3.167E-10 5.29 36 3.626E-08 1.307E-09 -17.149475 1.053E-10 5.29 37 3.422E-08 1.155E-09 -17.149475 9.918E-11 5.29 38 3.299E-08 8.339E-10 -17.149475 6.341E-11 5.30 39 3.205E-08 7.247E-10 -17.149475 -5.127E-11 5.29 40 3.126E-08 8.149E-10 -17.149475 -2.114E-11 5.29 41 2.851E-08 8.863E-10 -17.149475 -2.671E-10 5.30 42 2.447E-08 9.565E-10 -17.149475 -1.537E-10 5.38 43 2.175E-08 1.001E-09 -17.149475 -3.666E-10 5.37 44 1.878E-08 1.099E-09 -17.149475 -4.013E-11 5.37 45 1.728E-08 1.297E-09 -17.149475 -3.221E-10 5.37 46 1.458E-08 1.184E-09 -17.149475 1.747E-11 5.37 47 1.593E-08 1.088E-09 -17.149475 1.116E-10 5.38 48 1.408E-08 8.067E-10 -17.149475 3.475E-11 5.37 49 1.372E-08 7.313E-10 -17.149475 1.845E-11 5.37 50 1.316E-08 7.695E-10 -17.149475 1.351E-10 5.37 51 1.271E-08 6.705E-10 -17.149475 -2.647E-11 5.37 52 1.263E-08 6.514E-10 -17.149475 3.967E-11 5.37 53 1.249E-08 6.142E-10 -17.149475 -7.184E-12 5.38 54 1.182E-08 7.673E-10 -17.149475 1.224E-10 5.37 55 1.145E-08 6.484E-10 -17.149475 -1.070E-11 5.36 56 1.113E-08 6.462E-10 -17.149475 -3.657E-11 5.37 57 9.211E-09 8.044E-10 -17.149475 2.069E-10 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9425 12.0556 12.5877 5.364E-05 -1.164E-04 1.031E-05 2 H 13.1513 13.8878 12.5927 -7.579E-05 3.434E-05 2.417E-06 3 H 11.1142 11.8178 12.6179 2.140E-05 7.997E-05 3.688E-06 **************************************************************** *** TOTAL STEP NR. 6895 GEOMETRY STEP NR. 204 *** *** GNMAX= 1.163800E-04 [1.84E-02] ETOT= -17.149475 *** *** GNORM= 5.804662E-05 DETOT= -1.313E-07 *** *** CNSTR= 0.000000E+00 TCPU= 302.77 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0388096 PERFORMED STEP SIZE: 0.0388096 1 8.498E-04 2.506E-04 -17.148089 1.386E-03 5.21 2 7.044E-04 6.558E-05 -17.149361 -1.272E-03 5.23 3 2.952E-04 3.326E-05 -17.149446 -8.534E-05 5.25 4 2.208E-04 1.313E-05 -17.149468 -2.169E-05 5.27 5 7.831E-05 6.034E-06 -17.149472 -4.635E-06 5.29 6 3.113E-05 3.402E-06 -17.149474 -1.453E-06 5.29 7 2.521E-05 2.249E-06 -17.149474 -6.769E-07 5.29 8 2.111E-05 1.522E-06 -17.149475 -3.402E-07 5.29 9 2.176E-05 8.324E-07 -17.149475 -1.561E-07 5.29 10 1.583E-05 4.736E-07 -17.149475 -3.186E-08 5.30 11 9.254E-06 2.659E-07 -17.149475 -6.729E-09 5.28 12 4.080E-06 1.598E-07 -17.149475 -1.450E-09 5.30 13 2.221E-06 8.949E-08 -17.149475 -6.316E-10 5.29 14 1.266E-06 5.619E-08 -17.149475 -5.571E-10 5.29 15 7.379E-07 3.712E-08 -17.149475 1.317E-10 5.29 16 2.885E-07 2.464E-08 -17.149475 -3.474E-10 5.29 17 3.054E-07 1.461E-08 -17.149475 -3.559E-11 5.29 18 1.571E-06 2.240E-07 -17.149475 4.417E-09 5.29 19 2.088E-07 4.167E-09 -17.149475 -4.991E-09 5.29 20 1.744E-07 3.686E-09 -17.149475 6.193E-10 5.29 21 1.511E-07 3.176E-09 -17.149475 -2.685E-10 5.29 22 1.364E-07 2.864E-09 -17.149475 3.447E-11 5.28 23 1.246E-07 2.766E-09 -17.149475 1.621E-10 5.29 24 1.192E-07 2.531E-09 -17.149475 2.390E-10 5.29 25 1.146E-07 2.272E-09 -17.149475 -1.727E-10 5.29 26 1.012E-07 2.638E-09 -17.149475 -1.620E-10 5.30 27 1.014E-07 3.357E-09 -17.149475 -8.568E-11 5.29 28 1.056E-07 4.891E-09 -17.149475 2.277E-10 5.29 29 1.279E-07 1.002E-08 -17.149475 -3.277E-11 5.29 30 1.010E-07 4.204E-09 -17.149475 -2.881E-10 5.29 31 6.638E-08 4.166E-09 -17.149475 3.357E-11 5.29 32 5.795E-08 3.194E-09 -17.149475 4.141E-10 5.30 33 5.475E-08 2.203E-09 -17.149475 -2.258E-10 5.28 34 4.277E-08 3.645E-09 -17.149475 4.304E-11 5.29 35 5.507E-08 1.819E-09 -17.149475 -3.659E-11 5.29 36 4.714E-08 1.880E-09 -17.149475 1.820E-10 5.29 37 4.275E-08 1.519E-09 -17.149475 1.474E-10 5.29 38 4.303E-08 1.213E-09 -17.149475 1.892E-11 5.29 39 4.270E-08 1.047E-09 -17.149475 8.657E-11 5.29 40 4.130E-08 9.697E-10 -17.149475 -5.159E-11 5.28 41 3.983E-08 1.023E-09 -17.149475 -1.433E-10 5.30 42 3.652E-08 1.390E-09 -17.149475 -2.382E-10 5.29 43 3.513E-08 1.511E-09 -17.149475 1.011E-10 5.29 44 3.500E-08 1.279E-09 -17.149475 2.603E-10 5.29 45 3.486E-08 9.748E-10 -17.149475 -1.453E-11 5.30 46 3.223E-08 1.219E-09 -17.149475 -1.264E-10 5.29 47 2.878E-08 1.248E-09 -17.149475 -5.707E-11 5.30 48 2.291E-08 1.286E-09 -17.149475 -1.572E-10 5.37 49 2.090E-08 1.460E-09 -17.149475 -2.082E-10 5.37 50 1.859E-08 1.742E-09 -17.149475 2.059E-10 5.37 51 2.513E-08 1.726E-09 -17.149475 1.196E-10 5.37 52 2.296E-08 1.431E-09 -17.149475 -5.084E-11 5.38 ODIIS| Insufficient progress; reset! 53 1.873E-08 1.005E-09 -17.149475 -2.622E-11 5.29 54 1.051E-08 1.559E-09 -17.149475 -1.571E-10 5.31 55 8.306E-09 1.357E-09 -17.149475 -1.076E-10 5.34 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9386 12.0571 12.5867 4.248E-04 2.999E-04 -1.443E-06 2 H 13.1618 13.8869 12.5874 -7.229E-05 -2.926E-04 -8.653E-08 3 H 11.1075 11.8329 12.5851 -3.572E-04 -7.516E-06 -4.725E-07 **************************************************************** *** TOTAL STEP NR. 6950 GEOMETRY STEP NR. 205 *** *** GNMAX= 4.248202E-04 [3.28E-02] ETOT= -17.149475 *** *** GNORM= 2.330690E-04 DETOT= 1.013E-07 *** *** CNSTR= 0.000000E+00 TCPU= 291.28 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149475 TO -17.149475 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0194048 PREDICTED STEP SIZE: 0.0388096 PERFORMED STEP SIZE: 0.0194048 INVERTING L-BFGS DIRECTION 1 4.274E-04 1.255E-04 -17.149127 3.482E-04 5.22 2 3.665E-04 3.281E-05 -17.149446 -3.190E-04 5.23 3 1.532E-04 1.682E-05 -17.149467 -2.171E-05 5.25 4 1.186E-04 6.620E-06 -17.149473 -5.493E-06 5.27 5 4.194E-05 3.070E-06 -17.149474 -1.173E-06 5.29 6 1.838E-05 1.720E-06 -17.149475 -3.756E-07 5.29 7 1.443E-05 1.140E-06 -17.149475 -1.742E-07 5.30 8 1.345E-05 7.757E-07 -17.149475 -8.699E-08 5.29 9 1.373E-05 4.237E-07 -17.149475 -4.030E-08 5.29 10 9.517E-06 2.434E-07 -17.149475 -8.429E-09 5.29 11 5.201E-06 1.360E-07 -17.149475 -1.570E-09 5.29 12 2.275E-06 8.144E-08 -17.149475 -6.233E-10 5.30 13 1.168E-06 4.515E-08 -17.149475 -3.015E-10 5.29 14 6.961E-07 2.791E-08 -17.149475 -2.256E-10 5.29 15 4.134E-07 1.843E-08 -17.149475 1.449E-10 5.29 16 1.522E-07 1.234E-08 -17.149475 9.634E-11 5.30 17 1.569E-07 8.709E-09 -17.149475 1.230E-10 5.29 18 1.505E-07 6.302E-09 -17.149475 -3.746E-10 5.29 19 1.444E-07 5.755E-09 -17.149475 -2.121E-10 5.30 20 1.398E-07 5.886E-09 -17.149475 3.964E-10 5.29 21 1.306E-07 5.326E-09 -17.149475 -8.477E-12 5.29 22 1.235E-07 5.336E-09 -17.149475 -2.744E-11 5.30 23 1.133E-07 4.811E-09 -17.149475 1.860E-10 5.29 24 1.053E-07 3.973E-09 -17.149475 3.856E-10 5.29 25 9.947E-08 3.496E-09 -17.149475 -7.297E-10 5.29 26 9.418E-08 3.000E-09 -17.149475 1.738E-10 5.29 27 8.612E-08 3.078E-09 -17.149475 5.723E-10 5.29 28 8.573E-08 2.880E-09 -17.149475 -8.661E-10 5.30 29 7.592E-08 3.155E-09 -17.149475 3.186E-10 5.29 30 7.348E-08 2.419E-09 -17.149475 -5.372E-10 5.29 31 7.173E-08 2.559E-09 -17.149475 3.481E-10 5.29 32 6.956E-08 2.047E-09 -17.149475 7.043E-11 5.29 33 6.350E-08 2.328E-09 -17.149475 1.228E-10 5.29 34 6.117E-08 1.994E-09 -17.149475 -1.419E-10 5.29 35 5.517E-08 2.958E-09 -17.149475 4.353E-10 5.29 36 5.554E-08 1.648E-09 -17.149475 -4.402E-10 5.30 37 5.148E-08 2.075E-09 -17.149475 6.451E-10 5.29 38 4.976E-08 1.331E-09 -17.149475 2.776E-10 5.29 39 4.892E-08 1.626E-09 -17.149475 -1.105E-11 5.30 40 4.711E-08 1.516E-09 -17.149475 -3.492E-11 5.29 41 4.416E-08 1.935E-09 -17.149475 -4.184E-10 5.29 42 4.287E-08 3.007E-09 -17.149475 -1.172E-11 5.29 43 4.207E-08 3.328E-09 -17.149475 -2.206E-10 5.30 44 5.183E-08 5.304E-09 -17.149475 3.246E-10 5.28 ODIIS| Insufficient progress; reset! 45 6.386E-08 7.179E-09 -17.149475 -5.566E-10 5.21 46 4.167E-08 2.512E-09 -17.149475 3.941E-10 5.24 47 3.746E-08 1.927E-09 -17.149475 -6.173E-10 5.25 48 3.144E-08 1.875E-09 -17.149475 1.981E-10 5.27 49 2.930E-08 1.483E-09 -17.149475 7.201E-11 5.30 50 2.748E-08 1.383E-09 -17.149475 -4.000E-11 5.38 51 2.729E-08 1.509E-09 -17.149475 -1.652E-12 5.37 52 2.705E-08 1.926E-09 -17.149475 -6.807E-12 5.37 53 2.674E-08 2.310E-09 -17.149475 1.063E-10 5.37 54 2.774E-08 2.247E-09 -17.149475 4.286E-11 5.38 55 2.374E-08 1.448E-09 -17.149475 2.332E-10 5.37 56 2.411E-08 1.078E-09 -17.149475 -6.841E-11 5.37 57 2.321E-08 1.030E-09 -17.149475 2.477E-10 5.38 58 2.123E-08 1.106E-09 -17.149475 -1.744E-10 5.37 59 2.071E-08 9.796E-10 -17.149475 7.320E-11 5.37 60 2.000E-08 8.891E-10 -17.149475 -2.544E-11 5.37 61 1.959E-08 1.011E-09 -17.149475 -2.679E-12 5.38 62 1.637E-08 1.289E-09 -17.149475 -1.255E-10 5.37 63 1.499E-08 1.197E-09 -17.149475 1.530E-10 5.37 64 1.403E-08 1.007E-09 -17.149475 -3.890E-11 5.37 65 1.470E-08 9.504E-10 -17.149475 2.829E-11 5.38 66 1.334E-08 1.056E-09 -17.149475 2.597E-11 5.37 67 1.235E-08 9.426E-10 -17.149475 -2.086E-10 5.37 68 1.235E-08 8.944E-10 -17.149475 8.329E-11 5.37 69 1.224E-08 8.620E-10 -17.149475 3.934E-11 5.38 70 1.248E-08 7.732E-10 -17.149475 -9.630E-11 5.37 71 1.179E-08 7.229E-10 -17.149475 3.325E-11 5.38 72 1.014E-08 8.396E-10 -17.149475 1.929E-11 5.37 73 1.038E-08 6.935E-10 -17.149475 -9.303E-11 5.37 74 1.021E-08 6.577E-10 -17.149475 3.163E-11 5.38 75 9.740E-09 6.487E-10 -17.149475 -4.219E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9444 12.0549 12.5882 -2.136E-05 -3.298E-04 1.684E-05 2 H 13.1461 13.8883 12.5954 -7.720E-05 2.160E-04 4.875E-06 3 H 11.1175 11.8102 12.6344 9.967E-05 1.109E-04 3.638E-06 **************************************************************** *** TOTAL STEP NR. 7025 GEOMETRY STEP NR. 206 *** *** GNMAX= 3.298497E-04 [4.92E-02] ETOT= -17.149475 *** *** GNORM= 1.431537E-04 DETOT= 1.161E-07 *** *** CNSTR= 0.000000E+00 TCPU= 398.64 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY INCREASED FROM -17.149475 TO -17.149475 TRYING SMALLER STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0097024 PREDICTED STEP SIZE: 0.0194048 PERFORMED STEP SIZE: 0.0097024 INVERTING L-BFGS DIRECTION 1 2.132E-04 6.272E-05 -17.149388 8.659E-05 5.22 2 1.793E-04 1.640E-05 -17.149468 -7.967E-05 5.23 3 7.620E-05 8.350E-06 -17.149473 -5.372E-06 5.25 4 5.865E-05 3.289E-06 -17.149475 -1.359E-06 5.27 5 2.055E-05 1.521E-06 -17.149475 -2.910E-07 5.29 6 8.156E-06 8.555E-07 -17.149475 -9.232E-08 5.29 7 6.447E-06 5.658E-07 -17.149475 -4.318E-08 5.29 8 4.805E-06 3.842E-07 -17.149475 -2.111E-08 5.30 9 4.998E-06 2.090E-07 -17.149475 -9.916E-09 5.29 10 3.638E-06 1.191E-07 -17.149475 -2.046E-09 5.29 11 2.161E-06 6.636E-08 -17.149475 -4.876E-10 5.29 12 9.586E-07 4.004E-08 -17.149475 8.555E-12 5.30 13 3.695E-07 2.167E-08 -17.149475 -1.395E-10 5.29 14 1.812E-07 1.276E-08 -17.149475 -3.842E-10 5.29 15 2.141E-07 2.031E-08 -17.149475 4.265E-10 5.29 16 5.964E-08 3.653E-09 -17.149475 -6.545E-11 5.29 17 4.993E-08 3.224E-09 -17.149475 -4.547E-10 5.29 18 2.812E-08 5.999E-09 -17.149475 1.819E-11 5.30 19 3.301E-08 7.094E-09 -17.149475 3.099E-11 5.37 20 2.681E-08 4.456E-09 -17.149475 4.165E-10 5.37 21 2.730E-08 3.262E-09 -17.149475 -2.048E-10 5.38 22 2.298E-08 2.281E-09 -17.149475 2.762E-10 5.37 23 2.015E-08 1.675E-09 -17.149475 -1.896E-10 5.37 24 1.802E-08 1.520E-09 -17.149475 2.856E-11 5.38 25 1.764E-08 1.457E-09 -17.149475 -2.142E-10 5.37 26 1.753E-08 1.407E-09 -17.149475 -2.825E-10 5.37 27 1.458E-08 1.956E-09 -17.149475 1.462E-10 5.37 28 1.404E-08 1.297E-09 -17.149475 4.060E-11 5.38 29 1.337E-08 1.232E-09 -17.149475 -1.100E-11 5.37 30 1.309E-08 9.852E-10 -17.149475 3.813E-11 5.38 31 1.317E-08 1.120E-09 -17.149475 -2.373E-10 5.37 32 1.407E-08 1.239E-09 -17.149475 2.572E-10 5.37 ODIIS| Insufficient progress; reset! 33 1.486E-08 1.075E-09 -17.149475 -2.244E-10 5.30 34 9.774E-09 1.816E-09 -17.149475 1.583E-10 5.32 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9415 12.0560 12.5874 1.189E-04 -1.080E-05 6.844E-06 2 H 13.1540 13.8876 12.5914 -7.503E-05 -5.196E-05 1.504E-06 3 H 11.1125 11.8216 12.6097 -4.552E-05 6.115E-05 3.539E-06 **************************************************************** *** TOTAL STEP NR. 7059 GEOMETRY STEP NR. 207 *** *** GNMAX= 1.188629E-04 [2.46E-02] ETOT= -17.149475 *** *** GNORM= 5.622211E-05 DETOT= -2.692E-07 *** *** CNSTR= 0.000000E+00 TCPU= 180.93 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0242560 PREDICTED STEP SIZE: 0.0186558 PERFORMED STEP SIZE: 0.0186558 1 4.022E-04 1.426E-04 -17.149028 4.474E-04 5.21 2 4.711E-04 3.867E-05 -17.149436 -4.078E-04 5.23 3 1.282E-04 2.065E-05 -17.149466 -3.017E-05 5.26 4 1.104E-04 8.303E-06 -17.149473 -7.160E-06 5.27 5 4.491E-05 3.500E-06 -17.149474 -1.574E-06 5.29 6 1.998E-05 1.676E-06 -17.149475 -4.232E-07 5.30 7 1.568E-05 1.061E-06 -17.149475 -1.626E-07 5.29 8 1.140E-05 7.734E-07 -17.149475 -7.081E-08 5.30 9 1.108E-05 4.289E-07 -17.149475 -3.718E-08 5.29 10 8.337E-06 2.553E-07 -17.149475 -8.134E-09 5.29 11 4.337E-06 1.364E-07 -17.149475 -2.428E-09 5.30 12 1.872E-06 7.931E-08 -17.149475 -5.439E-10 5.29 13 1.065E-06 4.128E-08 -17.149475 -1.299E-10 5.29 14 7.051E-07 2.519E-08 -17.149475 7.404E-10 5.30 15 2.328E-07 1.617E-08 -17.149475 -4.857E-10 5.29 16 9.341E-08 1.101E-08 -17.149475 -5.018E-10 5.29 17 8.879E-06 5.713E-07 -17.149475 2.233E-08 5.30 18 6.503E-08 8.229E-09 -17.149475 -2.157E-08 5.29 19 4.541E-08 2.957E-09 -17.149475 2.536E-11 5.29 20 3.897E-08 1.971E-09 -17.149475 -5.033E-10 5.29 21 3.002E-08 1.995E-09 -17.149475 4.429E-10 5.29 22 2.825E-08 2.308E-09 -17.149475 -4.546E-10 5.30 23 2.728E-08 1.480E-09 -17.149475 3.568E-10 5.37 24 2.793E-08 1.447E-09 -17.149475 -3.466E-10 5.37 25 2.808E-08 1.716E-09 -17.149475 -1.178E-11 5.38 26 2.676E-08 2.358E-09 -17.149475 1.687E-10 5.37 27 2.727E-08 2.519E-09 -17.149475 5.248E-11 5.37 28 2.798E-08 2.385E-09 -17.149475 1.675E-10 5.37 29 2.553E-08 1.277E-09 -17.149475 -1.469E-10 5.38 30 2.440E-08 1.148E-09 -17.149475 8.247E-11 5.37 31 2.355E-08 1.125E-09 -17.149475 -3.385E-11 5.37 32 2.230E-08 9.619E-10 -17.149475 -1.193E-11 5.37 33 2.005E-08 1.331E-09 -17.149475 9.985E-11 5.37 34 1.952E-08 8.941E-10 -17.149475 3.858E-11 5.37 35 1.813E-08 8.672E-10 -17.149475 -4.035E-11 5.37 36 1.712E-08 8.761E-10 -17.149475 3.169E-12 5.38 37 1.525E-08 9.025E-10 -17.149475 -2.727E-11 5.37 38 1.442E-08 9.608E-10 -17.149475 1.692E-10 5.37 39 1.374E-08 8.592E-10 -17.149475 -9.200E-11 5.37 40 1.311E-08 8.613E-10 -17.149475 -1.507E-10 5.38 41 1.372E-08 1.122E-09 -17.149475 -3.632E-10 5.37 42 1.346E-08 1.033E-09 -17.149475 1.613E-10 5.37 43 1.238E-08 7.924E-10 -17.149475 2.685E-11 5.37 44 1.227E-08 6.596E-10 -17.149475 1.189E-11 5.38 45 1.226E-08 6.872E-10 -17.149475 -7.486E-11 5.37 46 1.171E-08 7.341E-10 -17.149475 1.409E-10 5.38 47 1.151E-08 6.740E-10 -17.149475 6.644E-13 5.37 48 1.135E-08 6.615E-10 -17.149475 6.800E-12 5.38 ODIIS| Insufficient progress; reset! 49 1.143E-08 6.906E-10 -17.149475 4.325E-11 5.29 50 9.191E-09 1.506E-09 -17.149475 -2.388E-10 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9408 12.0583 12.5863 1.917E-05 6.426E-06 -6.538E-06 2 H 13.1603 13.8892 12.5807 3.084E-06 1.519E-06 -6.510E-07 3 H 11.1111 11.8295 12.5989 -2.452E-05 -6.861E-06 1.556E-06 **************************************************************** *** TOTAL STEP NR. 7109 GEOMETRY STEP NR. 208 *** *** GNMAX= 2.451506E-05 [1.09E-02] ETOT= -17.149475 *** *** GNORM= 1.112588E-05 DETOT= -8.640E-08 *** *** CNSTR= 0.000000E+00 TCPU= 266.56 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0485120 PREDICTED STEP SIZE: 0.0097746 PERFORMED STEP SIZE: 0.0097746 1 4.056E-04 1.170E-04 -17.149203 2.718E-04 5.22 2 3.318E-04 3.334E-05 -17.149450 -2.467E-04 5.23 3 8.049E-05 1.837E-05 -17.149469 -1.890E-05 5.25 4 8.001E-05 7.129E-06 -17.149474 -4.918E-06 5.28 5 3.153E-05 2.711E-06 -17.149475 -9.937E-07 5.28 6 1.825E-05 1.088E-06 -17.149475 -1.990E-07 5.30 7 1.179E-05 6.427E-07 -17.149475 -4.987E-08 5.29 8 8.258E-06 4.576E-07 -17.149475 -1.754E-08 5.29 9 7.251E-06 2.766E-07 -17.149475 -9.410E-09 5.29 10 5.790E-06 1.681E-07 -17.149475 -4.591E-09 5.29 11 2.977E-06 9.454E-08 -17.149475 -1.589E-09 5.29 12 1.333E-06 5.656E-08 -17.149475 7.675E-11 5.29 13 5.533E-07 3.086E-08 -17.149475 2.368E-10 5.29 14 2.130E-07 1.854E-08 -17.149475 -4.745E-10 5.29 15 2.578E-07 2.844E-08 -17.149475 6.381E-10 5.29 16 2.914E-07 3.165E-08 -17.149475 -3.695E-10 5.30 17 6.043E-06 9.765E-07 -17.149475 6.150E-08 5.29 18 3.138E-07 6.959E-09 -17.149475 -6.138E-08 5.29 19 4.051E-08 4.284E-09 -17.149475 -3.162E-11 5.29 20 3.072E-08 4.507E-09 -17.149475 -3.501E-10 5.29 21 1.112E-07 4.377E-09 -17.149475 1.389E-12 5.29 22 2.247E-08 3.399E-09 -17.149475 1.650E-11 5.30 23 1.578E-08 2.281E-09 -17.149475 -3.167E-10 5.37 24 1.187E-08 1.750E-09 -17.149475 3.308E-10 5.38 25 1.099E-08 1.553E-09 -17.149475 2.640E-10 5.37 26 9.882E-09 1.067E-09 -17.149475 -2.316E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9434 12.0583 12.5866 3.229E-05 3.328E-05 -3.506E-06 2 H 13.1668 13.8886 12.5821 -3.579E-06 -2.866E-05 -4.281E-07 3 H 11.1131 11.8334 12.5940 -2.808E-05 -3.488E-06 9.421E-07 **************************************************************** *** TOTAL STEP NR. 7135 GEOMETRY STEP NR. 209 *** *** GNMAX= 3.327894E-05 [6.58E-03] ETOT= -17.149475 *** *** GNORM= 2.054377E-05 DETOT= -1.010E-08 *** *** CNSTR= 0.000000E+00 TCPU= 137.73 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.0970239 PREDICTED STEP SIZE: 0.0026996 PERFORMED STEP SIZE: 0.0026996 1 1.070E-04 3.365E-05 -17.149454 2.147E-05 5.22 2 9.043E-05 9.651E-06 -17.149473 -1.950E-05 5.23 3 2.110E-05 5.333E-06 -17.149475 -1.461E-06 5.26 4 2.290E-05 1.940E-06 -17.149475 -4.174E-07 5.27 5 8.733E-06 7.188E-07 -17.149475 -7.449E-08 5.29 6 4.700E-06 2.948E-07 -17.149475 -1.368E-08 5.29 7 2.607E-06 1.769E-07 -17.149475 -3.320E-09 5.30 8 2.156E-06 1.218E-07 -17.149475 -1.964E-09 5.29 9 1.948E-06 7.620E-08 -17.149475 -2.953E-10 5.29 10 1.821E-06 4.576E-08 -17.149475 -1.738E-10 5.29 11 1.073E-06 2.743E-08 -17.149475 -1.277E-11 5.30 12 4.294E-07 1.717E-08 -17.149475 -1.006E-09 5.29 13 3.051E-07 9.467E-09 -17.149475 4.101E-10 5.29 14 7.991E-08 5.434E-09 -17.149475 4.017E-10 5.30 15 3.209E-08 3.583E-09 -17.149475 -3.594E-10 5.29 16 1.977E-08 4.163E-09 -17.149475 3.168E-10 5.29 17 1.785E-08 3.256E-09 -17.149475 -4.423E-10 5.36 18 2.642E-08 5.721E-09 -17.149475 5.509E-10 5.38 19 1.116E-08 2.204E-09 -17.149475 -3.658E-10 5.37 20 2.020E-08 3.640E-09 -17.149475 1.181E-10 5.37 21 1.883E-08 3.433E-09 -17.149475 -1.855E-10 5.37 22 9.454E-09 1.462E-09 -17.149475 3.945E-10 5.38 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9435 12.0575 12.5867 1.354E-05 1.601E-05 -1.485E-06 2 H 13.1681 13.8877 12.5823 -2.596E-06 -1.534E-05 -4.372E-07 3 H 11.1131 11.8339 12.5920 -1.014E-05 -4.478E-07 6.223E-07 **************************************************************** *** TOTAL STEP NR. 7157 GEOMETRY STEP NR. 210 *** *** GNMAX= 1.600985E-05 [2.00E-03] ETOT= -17.149475 *** *** GNORM= 9.355009E-06 DETOT= -3.365E-09 *** *** CNSTR= 0.000000E+00 TCPU= 116.74 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.1940479 PREDICTED STEP SIZE: 0.0035884 PERFORMED STEP SIZE: 0.0035884 1 9.847E-05 3.623E-05 -17.149450 2.535E-05 5.21 2 8.572E-05 1.017E-05 -17.149473 -2.312E-05 5.23 3 2.417E-05 5.418E-06 -17.149475 -1.653E-06 5.25 4 2.371E-05 2.009E-06 -17.149475 -4.575E-07 5.27 5 8.913E-06 8.258E-07 -17.149475 -8.633E-08 5.29 6 4.611E-06 3.941E-07 -17.149475 -2.113E-08 5.30 7 2.906E-06 2.566E-07 -17.149475 -7.094E-09 5.29 8 2.599E-06 1.793E-07 -17.149475 -2.947E-09 5.29 9 2.714E-06 1.080E-07 -17.149475 -1.942E-09 5.29 10 2.147E-06 6.581E-08 -17.149475 -6.875E-10 5.29 11 1.223E-06 4.022E-08 -17.149475 -4.599E-10 5.28 12 4.159E-07 2.480E-08 -17.149475 3.023E-10 5.29 13 2.047E-07 1.298E-08 -17.149475 -3.005E-10 5.29 14 6.416E-08 6.550E-09 -17.149475 1.848E-10 5.28 15 2.563E-08 3.346E-09 -17.149475 -2.653E-10 5.30 16 1.968E-08 3.175E-09 -17.149475 2.504E-10 5.36 17 1.810E-08 2.103E-09 -17.149475 1.755E-12 5.37 18 1.697E-08 1.630E-09 -17.149475 6.086E-11 5.37 19 1.623E-08 1.526E-09 -17.149475 -2.225E-10 5.37 20 1.627E-08 1.445E-09 -17.149475 2.168E-10 5.37 21 1.565E-08 1.345E-09 -17.149475 -1.391E-11 5.37 22 1.541E-08 1.216E-09 -17.149475 -9.130E-12 5.37 23 1.447E-08 1.615E-09 -17.149475 3.160E-11 5.37 24 1.248E-08 1.262E-09 -17.149475 -5.717E-11 5.37 25 1.251E-08 1.295E-09 -17.149475 2.984E-10 5.37 26 1.208E-08 9.985E-10 -17.149475 2.539E-11 5.36 27 1.154E-08 1.090E-09 -17.149475 -1.672E-10 5.36 28 1.103E-08 1.119E-09 -17.149475 -1.517E-10 5.37 29 1.048E-08 1.574E-09 -17.149475 -3.024E-10 5.37 30 9.997E-09 1.419E-09 -17.149475 4.042E-11 5.37 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9431 12.0568 12.5868 9.301E-06 4.510E-06 2.793E-07 2 H 13.1685 13.8869 12.5830 -3.143E-07 -3.971E-06 -4.052E-07 3 H 11.1126 11.8339 12.5888 -8.602E-06 -9.872E-07 2.314E-07 **************************************************************** *** TOTAL STEP NR. 7187 GEOMETRY STEP NR. 211 *** *** GNMAX= 9.300753E-06 [3.27E-03] ETOT= -17.149475 *** *** GNORM= 4.690223E-06 DETOT= -2.531E-09 *** *** CNSTR= 0.000000E+00 TCPU= 159.70 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.3880958 PREDICTED STEP SIZE: 0.0031557 PERFORMED STEP SIZE: 0.0031557 1 7.773E-05 2.714E-05 -17.149460 1.504E-05 5.21 2 6.581E-05 7.449E-06 -17.149474 -1.374E-05 5.23 3 2.190E-05 3.923E-06 -17.149475 -9.708E-07 5.25 4 1.961E-05 1.535E-06 -17.149475 -2.504E-07 5.27 5 6.690E-06 6.633E-07 -17.149475 -5.336E-08 5.29 6 3.849E-06 3.363E-07 -17.149475 -1.508E-08 5.29 7 2.776E-06 2.220E-07 -17.149475 -5.832E-09 5.29 8 2.382E-06 1.571E-07 -17.149475 -2.425E-09 5.29 9 2.465E-06 9.193E-08 -17.149475 -1.439E-09 5.29 10 1.792E-06 5.558E-08 -17.149475 -1.140E-09 5.29 11 9.468E-07 3.290E-08 -17.149475 1.703E-10 5.29 12 2.348E-07 1.824E-08 -17.149475 1.180E-10 5.29 13 1.307E-07 1.048E-08 -17.149475 3.346E-10 5.29 14 1.032E-07 6.077E-09 -17.149475 -4.545E-10 5.29 15 1.232E-07 9.063E-09 -17.149475 6.050E-10 5.28 16 1.357E-07 9.876E-09 -17.149475 -7.177E-10 5.29 17 2.592E-07 2.785E-08 -17.149475 -9.337E-11 5.29 18 2.873E-08 4.755E-09 -17.149475 1.229E-10 5.29 19 3.261E-08 2.656E-09 -17.149475 3.476E-10 5.37 20 3.062E-08 2.028E-09 -17.149475 -1.983E-11 5.37 21 2.891E-08 1.904E-09 -17.149475 2.263E-11 5.37 22 2.677E-08 1.853E-09 -17.149475 1.155E-10 5.37 23 2.586E-08 1.494E-09 -17.149475 -7.276E-11 5.37 24 2.262E-08 1.782E-09 -17.149475 1.928E-10 5.37 25 2.155E-08 1.417E-09 -17.149475 -1.499E-10 5.37 26 2.039E-08 1.463E-09 -17.149475 -2.864E-10 5.37 27 1.720E-08 1.563E-09 -17.149475 1.497E-10 5.37 28 1.640E-08 1.152E-09 -17.149475 -1.644E-10 5.37 29 1.520E-08 1.122E-09 -17.149475 1.265E-10 5.37 30 1.357E-08 1.154E-09 -17.149475 -1.443E-10 5.38 31 1.331E-08 1.001E-09 -17.149475 8.582E-11 5.37 32 1.292E-08 9.916E-10 -17.149475 4.205E-11 5.37 33 1.200E-08 9.113E-10 -17.149475 4.966E-11 5.37 34 1.150E-08 8.044E-10 -17.149475 -2.226E-11 5.37 35 1.027E-08 9.520E-10 -17.149475 2.705E-11 5.37 36 9.723E-09 7.796E-10 -17.149475 -2.128E-12 5.36 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9426 12.0565 12.5868 -8.955E-06 6.868E-06 -3.813E-07 2 H 13.1676 13.8867 12.5857 3.984E-07 -7.527E-06 -1.153E-07 3 H 11.1123 11.8332 12.5877 8.386E-06 -1.346E-07 7.936E-08 **************************************************************** *** TOTAL STEP NR. 7223 GEOMETRY STEP NR. 212 *** *** GNMAX= 8.955348E-06 [2.64E-03] ETOT= -17.149475 *** *** GNORM= 5.319613E-06 DETOT= -6.100E-10 *** *** CNSTR= 0.000000E+00 TCPU= 191.69 *** **************************************************************** JUMP=4, TESTING L-BFGS STEP ENERGY DECREASED FROM -17.149475 TO -17.149475 STEP PASSED WOLFE CONDITIONS JUMP=2, FORMING L-BFGS STEP JUMP=3, PERFORMING L-BFGS STEP TRUST RADIUS STEP: 0.5000000 PREDICTED STEP SIZE: 0.0014086 PERFORMED STEP SIZE: 0.0014086 1 3.671E-05 1.226E-05 -17.149472 2.935E-06 5.21 2 2.763E-05 3.396E-06 -17.149475 -2.685E-06 5.23 3 9.571E-06 1.755E-06 -17.149475 -1.867E-07 5.25 4 8.026E-06 6.249E-07 -17.149475 -5.090E-08 5.27 5 2.926E-06 2.662E-07 -17.149475 -9.595E-09 5.29 6 1.597E-06 1.373E-07 -17.149475 -2.034E-09 5.29 7 9.671E-07 9.091E-08 -17.149475 -1.100E-09 5.29 8 8.947E-07 6.168E-08 -17.149475 6.928E-12 5.29 9 4.049E-07 3.814E-08 -17.149475 -6.183E-10 5.29 10 3.368E-07 2.056E-08 -17.149475 1.238E-10 5.29 11 2.338E-07 1.088E-08 -17.149475 1.560E-10 5.29 12 1.945E-07 7.117E-09 -17.149475 -3.730E-10 5.29 13 1.910E-07 7.199E-09 -17.149475 1.730E-10 5.29 14 1.854E-07 6.716E-09 -17.149475 8.874E-11 5.29 15 1.791E-07 6.325E-09 -17.149475 8.773E-11 5.29 16 1.788E-07 6.279E-09 -17.149475 1.422E-10 5.29 17 1.691E-07 5.438E-09 -17.149475 -9.028E-10 5.29 18 1.593E-07 4.959E-09 -17.149475 2.731E-10 5.29 19 1.508E-07 4.712E-09 -17.149475 7.023E-10 5.29 20 1.418E-07 4.315E-09 -17.149475 -2.861E-10 5.30 21 1.312E-07 3.890E-09 -17.149475 -4.126E-11 5.28 22 1.210E-07 3.602E-09 -17.149475 4.139E-10 5.30 23 1.133E-07 3.542E-09 -17.149475 2.369E-11 5.28 24 1.070E-07 3.300E-09 -17.149475 -6.516E-10 5.29 25 9.790E-08 3.098E-09 -17.149475 -4.209E-10 5.29 26 8.815E-08 2.920E-09 -17.149475 6.134E-10 5.29 27 8.358E-08 2.790E-09 -17.149475 1.937E-10 5.29 28 7.930E-08 2.634E-09 -17.149475 -4.012E-10 5.29 29 7.218E-08 2.731E-09 -17.149475 2.452E-10 5.29 30 6.766E-08 2.396E-09 -17.149475 1.249E-10 5.30 31 6.424E-08 2.197E-09 -17.149475 -2.389E-10 5.28 32 5.656E-08 2.769E-09 -17.149475 2.233E-10 5.29 33 5.478E-08 1.867E-09 -17.149475 -7.087E-11 5.29 34 4.981E-08 2.270E-09 -17.149475 -1.558E-10 5.30 35 4.466E-08 2.475E-09 -17.149475 2.317E-10 5.29 36 4.101E-08 1.907E-09 -17.149475 -5.837E-10 5.28 37 3.511E-08 2.205E-09 -17.149475 6.512E-10 5.29 38 3.494E-08 1.549E-09 -17.149475 9.734E-12 5.29 39 3.192E-08 1.600E-09 -17.149475 -2.236E-10 5.29 40 3.057E-08 1.818E-09 -17.149475 2.387E-10 5.29 41 2.956E-08 1.425E-09 -17.149475 2.998E-11 5.29 42 2.850E-08 1.298E-09 -17.149475 1.755E-11 5.37 43 2.738E-08 1.297E-09 -17.149475 -3.423E-10 5.37 44 2.649E-08 1.323E-09 -17.149475 -1.272E-10 5.37 45 2.473E-08 1.623E-09 -17.149475 1.784E-10 5.37 46 2.365E-08 1.174E-09 -17.149475 -1.568E-10 5.38 47 2.237E-08 1.199E-09 -17.149475 2.913E-12 5.37 48 2.080E-08 1.275E-09 -17.149475 -8.341E-11 5.37 49 1.810E-08 1.595E-09 -17.149475 5.297E-10 5.37 50 1.796E-08 1.066E-09 -17.149475 -5.797E-11 5.37 51 1.599E-08 1.669E-09 -17.149475 -1.036E-10 5.37 52 1.574E-08 1.932E-09 -17.149475 7.032E-11 5.37 53 1.843E-08 1.973E-09 -17.149475 -1.703E-10 5.37 ODIIS| Insufficient progress; reset! 54 1.478E-08 1.237E-09 -17.149475 2.038E-11 5.29 55 8.999E-09 1.789E-09 -17.149475 -3.488E-11 5.31 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14947521 A.U. (K) KINETIC ENERGY = 12.82217016 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42514437 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81475786 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08802950 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73151813 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18998963 A.U. GRADIENT CORRECTION ENERGY = -0.24923996 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9427 12.0568 12.5868 1.763E-06 -8.199E-07 -9.399E-08 2 H 13.1669 13.8870 12.5862 1.469E-07 5.776E-07 -5.891E-08 3 H 11.1123 11.8327 12.5868 -2.037E-06 -3.139E-07 -2.332E-08 **************************************************************** *** TOTAL STEP NR. 7278 GEOMETRY STEP NR. 213 *** *** GNMAX= 2.037172E-06 [9.38E-04] ETOT= -17.149475 *** *** GNORM= 9.659365E-07 DETOT= -4.503E-10 *** *** CNSTR= 0.000000E+00 TCPU= 291.76 *** **************************************************************** ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 O 12.9427 12.0568 12.5868 1.763E-06 -8.199E-07 -9.399E-08 2 H 13.1669 13.8870 12.5862 1.469E-07 5.776E-07 -5.891E-08 3 H 11.1123 11.8327 12.5868 -2.037E-06 -3.139E-07 -2.332E-08 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 8.99942E-09 NORM = 1.78859E-09 NUCLEAR GRADIENT: MAX. COMPONENT = 2.03717E-06 NORM = 9.65937E-07 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 8.000000 IN R-SPACE = 8.000000 (K+E1+L+N+X) TOTAL ENERGY = -17.14947521 A.U. (K) KINETIC ENERGY = 12.82217016 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -11.42514437 A.U. (S) ESELF = 12.63317221 A.U. (R) ESR = 0.81475786 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.08802950 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 1.73151813 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.18998963 A.U. GRADIENT CORRECTION ENERGY = -0.24923996 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 8292195 SCR 8292195 VR 3069650 PSI 3069650 XF 3069650 YF 3069650 RHOE 1534825 GK 926805 PME 772760 SCG 617870 ---------------------------------------------------------------- [PEAK NUMBER 89] PEAK MEMORY 26982566 = 215.9 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME FWFFT 36396 6171.87 6179.56 FFT-G/S 262054 6018.82 6026.92 GCENER 7279 4965.43 4971.08 INVFFT 29117 4724.21 4728.86 S_INVFFT 29116 2897.82 2901.28 FFTCOM 109189 2528.89 2584.23 PHASE 65513 1669.45 1672.40 XCENER 7279 1596.00 1597.91 GRADEN 7279 1539.74 1540.39 S_FWFFT 14560 1504.03 1505.37 RHOOFR 7278 1138.75 1140.24 VPSI 7281 1105.38 1105.61 ODIIS 7278 808.23 808.83 VOFRHOB 7279 685.67 688.11 VOFRHOT 7279 565.04 564.98 EICALC 7279 426.80 427.34 OVLAP 7279 71.67 111.76 ---------------------------------------------------------------- TOTAL TIME 38417.79 38554.87 **************************************************************** CPU TIME : 10 HOURS 44 MINUTES 29.51 SECONDS ELAPSED TIME : 10 HOURS 48 MINUTES 51.92 SECONDS PROGRAM CPMD ENDED AT: Fri Jan 7 23:54:53 2005 ================================================================ = COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS = = SEND/RECEIVE 387106. BYTES 1715. = = BROADCAST 121. BYTES 28127. = = GLOBAL SUMMATION 40. BYTES 111747. = = GLOBAL MULTIPLICATION 0. BYTES 1. = = ALL TO ALL COMM 11238868. BYTES 109189. = = PERFORMANCE TOTAL TIME = = SEND/RECEIVE 590.033 MB/S 1.125 SEC = = BROADCAST 15.659 MB/S 0.217 SEC = = GLOBAL SUMMATION 0.168 MB/S 26.543 SEC = = GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC = = ALL TO ALL COMM 485.336 MB/S 2528.474 SEC = = SYNCHRONISATION 0.010 SEC = ================================================================