CP_GROUPS: we are using a 1 x 1 grid (groups x nprocs). PROGRAM CPMD STARTED AT: Mon Nov 9 10:10:19 2015 SETCNST| USING: CODATA 2006 UNITS ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.17.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium Home Page: http://www.cpmd.org Mailing List: cpmd-list@cpmd.org E-mail: cpmd@cpmd.org *** Nov 20 2014 -- 16:25:25 *** THE INPUT FILE IS: n2h2-cis+2.inp THIS JOB RUNS ON: nmscde001827.nms.kcl.ac.uk THE CURRENT DIRECTORY IS: /home/k1207584/Desktop/lab3/n2h2/cis+2 THE TEMPORARY DIRECTORY IS: /home/k1207584/Desktop/lab3/n2h2/cis+2 THE PROCESS ID IS: 26102 THE JOB WAS SUBMITTED BY: k1207584 OPTIMIZATION OF IONIC POSITIONS USING SEED 123456 TO INIT. PSEUDO RANDOM NUMBER GEN. PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 STEPS MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 250 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 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-07 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| SIZE OF THE PROGRAM IS 16172/ 216836 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 N 8.680000 7.377349 7.500000 3 2 N 6.320000 7.377349 7.500000 3 3 H 9.455000 9.204351 7.500000 3 4 H 5.545000 9.204351 7.500000 3 **************************************************************** NUMBER OF STATES: 5 NUMBER OF ELECTRONS: 10.00000 CHARGE: 2.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * N 14.0067 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 16686 133590 80 1245 5005 5 160 G=0 COMPONENT ON PROCESSOR : 0 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA ***LOADPA| SIZE OF THE PROGRAM IS 28904/ 223172 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN ***RGGEN| SIZE OF THE PROGRAM IS 31352/ 225784 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : HOCKNEY COULOMB SMOOTHING RADIUS : 1.071 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 15.00000 CELL DIMENSION: 15.0000 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 3375.00000 LATTICE VECTOR A1(BOHR): 15.0000 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 15.0000 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0667 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0667 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0667 REAL SPACE MESH: 80 80 80 WAVEFUNCTION CUTOFF(RYDBERG): 70.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 16686 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 133590 **************************************************************** *** RINFORCE| SIZE OF THE PROGRAM IS 37396/ 232556 kBYTES *** *** FFTPRP| SIZE OF THE PROGRAM IS 69936/ 264964 kBYTES *** *** CLUSTER| SIZE OF THE PROGRAM IS 86060/ 283608 kBYTES *** GENERATE ATOMIC BASIS SET N SLATER ORBITALS 2S ALPHA= 1.9237 OCCUPATION= 2.00 2P ALPHA= 1.9170 OCCUPATION= 3.00 H SLATER ORBITALS 1S ALPHA= 1.0000 OCCUPATION= 1.00 INITIALIZATION TIME: 0.47 SECONDS *** GMOPTS| SIZE OF THE PROGRAM IS 86836/ 295936 kBYTES *** *** PHFAC| SIZE OF THE PROGRAM IS 86972/ 405000 kBYTES *** NOTE: ATOMIC GUESS USING DISTRIBUTED LINALG WITH LANCZOS *** ATOMWF| SIZE OF THE PROGRAM IS 88928/ 408652 kBYTES *** ATRHO| CHARGE(R-SPACE): 12.000000 (G-SPACE): 12.000000 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.6800 7.3773 7.5000 0.000E+00 0.000E+00 0.000E+00 2 N 6.3200 7.3773 7.5000 0.000E+00 0.000E+00 0.000E+00 3 H 9.4550 9.2044 7.5000 0.000E+00 0.000E+00 0.000E+00 4 H 5.5450 9.2044 7.5000 0.000E+00 0.000E+00 0.000E+00 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.6800 7.3773 7.5000 0.000E+00 0.000E+00 0.000E+00 2 N 6.3200 7.3773 7.5000 0.000E+00 0.000E+00 0.000E+00 3 H 9.4550 9.2044 7.5000 0.000E+00 0.000E+00 0.000E+00 4 H 5.5450 9.2044 7.5000 0.000E+00 0.000E+00 0.000E+00 CPU TIME FOR INITIALIZATION 1.37 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS 1 1.007E-01 7.425E-03 -19.339983 -1.934E+01 0.61 2 9.071E-02 3.089E-03 -19.640953 -3.010E-01 0.67 3 1.741E-02 1.646E-03 -19.793000 -1.520E-01 0.62 4 1.204E-02 1.044E-03 -19.806034 -1.303E-02 0.62 5 6.112E-03 5.330E-04 -19.811926 -5.892E-03 0.62 6 5.087E-03 2.502E-04 -19.813592 -1.666E-03 0.62 7 2.836E-03 1.173E-04 -19.814027 -4.358E-04 0.62 8 8.035E-04 7.133E-05 -19.814147 -1.197E-04 0.62 9 5.277E-04 4.605E-05 -19.814200 -5.252E-05 0.62 10 4.452E-04 2.950E-05 -19.814227 -2.708E-05 0.63 11 3.504E-04 1.954E-05 -19.814238 -1.168E-05 0.63 12 1.751E-04 1.269E-05 -19.814243 -5.082E-06 0.62 13 7.051E-05 8.979E-06 -19.814245 -1.634E-06 0.62 14 5.322E-05 6.680E-06 -19.814246 -7.564E-07 0.62 15 5.435E-05 4.188E-06 -19.814246 -5.807E-07 0.62 16 3.018E-05 2.472E-06 -19.814247 -2.698E-07 0.62 17 1.135E-05 1.517E-06 -19.814247 -7.988E-08 0.62 18 8.303E-06 1.074E-06 -19.814247 -2.439E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.6800 7.3773 7.5000 2.669E-01 3.388E-02 3.996E-10 2 N 6.3200 7.3773 7.5000 -2.669E-01 3.388E-02 3.998E-10 3 H 9.4550 9.2044 7.5000 -6.485E-02 -3.403E-02 -1.502E-11 4 H 5.5450 9.2044 7.5000 6.485E-02 -3.403E-02 -1.522E-11 **************************************************************** *** TOTAL STEP NR. 18 GEOMETRY STEP NR. 1 *** *** GNMAX= 2.668866E-01 ETOT= -19.814247 *** *** GNORM= 1.138267E-01 DETOT= 0.000E+00 *** *** CNSTR= 0.000000E+00 TCPU= 12.70 *** **************************************************************** 1 5.145E-02 1.187E-02 -18.918982 8.953E-01 0.63 2 2.503E-02 3.999E-03 -19.761560 -8.426E-01 0.62 3 2.656E-02 2.125E-03 -19.832369 -7.081E-02 0.61 4 1.673E-02 1.180E-03 -19.851944 -1.958E-02 0.61 5 6.839E-03 6.101E-04 -19.858924 -6.981E-03 0.62 6 3.261E-03 3.637E-04 -19.861101 -2.177E-03 0.62 7 3.336E-03 2.393E-04 -19.862029 -9.276E-04 0.62 8 2.097E-03 1.706E-04 -19.862479 -4.501E-04 0.62 9 7.666E-04 1.054E-04 -19.862790 -3.106E-04 0.62 10 4.580E-04 5.480E-05 -19.862925 -1.349E-04 0.62 11 3.414E-04 3.034E-05 -19.862957 -3.226E-05 0.62 12 1.814E-04 2.067E-05 -19.862965 -8.449E-06 0.62 13 7.810E-05 1.505E-05 -19.862970 -4.485E-06 0.62 14 7.439E-05 1.090E-05 -19.862973 -3.083E-06 0.62 15 7.466E-05 7.902E-06 -19.862975 -1.753E-06 0.62 16 4.355E-05 5.240E-06 -19.862975 -8.789E-07 0.62 17 3.852E-05 3.547E-06 -19.862976 -3.049E-07 0.62 18 3.620E-05 2.428E-06 -19.862976 -1.354E-07 0.62 19 2.601E-05 1.596E-06 -19.862976 -7.366E-08 0.62 20 1.051E-05 1.081E-06 -19.862976 -3.313E-08 0.64 21 4.455E-06 7.496E-07 -19.862976 -1.384E-08 0.66 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5177 7.3568 7.5000 -6.612E-02 -8.376E-03 -6.225E-08 2 N 6.4823 7.3568 7.5000 6.612E-02 -8.376E-03 -6.225E-08 3 H 9.4944 9.2250 7.5000 -5.221E-02 8.421E-03 -2.665E-09 4 H 5.5056 9.2250 7.5000 5.221E-02 8.421E-03 -2.665E-09 **************************************************************** *** TOTAL STEP NR. 39 GEOMETRY STEP NR. 2 *** *** GNMAX= 6.611989E-02 [1.62E-01] ETOT= -19.862976 *** *** GNORM= 3.473450E-02 DETOT= -4.873E-02 *** *** CNSTR= 0.000000E+00 TCPU= 14.32 *** **************************************************************** 1 7.395E-03 1.818E-03 -19.847181 1.579E-02 0.64 2 6.514E-03 6.087E-04 -19.865348 -1.817E-02 0.63 3 4.214E-03 3.639E-04 -19.867727 -2.380E-03 0.62 4 3.374E-03 1.961E-04 -19.868219 -4.918E-04 0.62 5 9.876E-04 9.519E-05 -19.868404 -1.853E-04 0.63 6 1.047E-03 4.759E-05 -19.868448 -4.323E-05 0.62 7 7.043E-04 2.379E-05 -19.868460 -1.276E-05 0.62 8 2.148E-04 1.478E-05 -19.868465 -4.180E-06 0.62 9 6.252E-05 1.022E-05 -19.868467 -1.971E-06 0.63 10 5.734E-05 6.250E-06 -19.868468 -1.170E-06 0.62 11 5.178E-05 3.392E-06 -19.868468 -4.287E-07 0.62 12 2.261E-05 1.760E-06 -19.868468 -1.127E-07 0.64 13 1.559E-05 9.414E-07 -19.868468 -2.474E-08 0.64 14 6.610E-06 5.401E-07 -19.868468 -7.787E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5399 7.3596 7.5000 3.787E-03 -8.691E-03 1.354E-07 2 N 6.4601 7.3596 7.5000 -3.787E-03 -8.691E-03 1.355E-07 3 H 9.5343 9.2222 7.5000 -4.949E-02 8.685E-03 6.984E-09 4 H 5.4657 9.2222 7.5000 4.949E-02 8.685E-03 6.985E-09 **************************************************************** *** TOTAL STEP NR. 53 GEOMETRY STEP NR. 3 *** *** GNMAX= 4.949416E-02 [3.99E-02] ETOT= -19.868468 *** *** GNORM= 2.087650E-02 DETOT= -5.492E-03 *** *** CNSTR= 0.000000E+00 TCPU= 9.56 *** **************************************************************** 1 3.495E-03 7.975E-04 -19.870122 -1.653E-03 0.61 2 2.109E-03 2.327E-04 -19.873916 -3.794E-03 0.62 3 1.053E-03 1.244E-04 -19.874210 -2.937E-04 0.62 4 6.900E-04 5.766E-05 -19.874292 -8.258E-05 0.62 5 3.721E-04 3.144E-05 -19.874314 -2.146E-05 0.63 6 1.809E-04 2.065E-05 -19.874320 -6.830E-06 0.62 7 1.208E-04 1.447E-05 -19.874325 -4.331E-06 0.62 8 8.675E-05 1.126E-05 -19.874328 -2.801E-06 0.62 9 5.811E-05 8.465E-06 -19.874329 -1.840E-06 0.65 10 3.179E-05 5.703E-06 -19.874330 -9.464E-07 0.64 11 3.939E-05 3.562E-06 -19.874331 -3.961E-07 0.62 12 2.121E-05 2.467E-06 -19.874331 -1.426E-07 0.62 13 1.232E-05 1.439E-06 -19.874331 -9.221E-08 0.64 14 6.682E-06 8.716E-07 -19.874331 -3.509E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5428 7.3675 7.5000 1.238E-02 -1.214E-02 -2.162E-07 2 N 6.4572 7.3675 7.5000 -1.238E-02 -1.214E-02 -2.255E-07 3 H 9.5931 9.2143 7.5000 -4.536E-02 1.230E-02 -5.709E-09 4 H 5.4069 9.2143 7.5000 4.536E-02 1.230E-02 -6.551E-09 **************************************************************** *** TOTAL STEP NR. 67 GEOMETRY STEP NR. 4 *** *** GNMAX= 4.535523E-02 [5.88E-02] ETOT= -19.874331 *** *** GNORM= 2.044922E-02 DETOT= -5.863E-03 *** *** CNSTR= 0.000000E+00 TCPU= 9.34 *** **************************************************************** 1 6.995E-03 1.946E-03 -19.857441 1.689E-02 0.61 2 5.681E-03 6.187E-04 -19.879247 -2.181E-02 0.62 3 2.927E-03 3.558E-04 -19.881322 -2.075E-03 0.61 4 2.322E-03 1.725E-04 -19.881860 -5.377E-04 0.62 5 8.227E-04 8.429E-05 -19.882018 -1.583E-04 0.62 6 5.533E-04 4.406E-05 -19.882059 -4.049E-05 0.62 7 4.957E-04 2.496E-05 -19.882073 -1.473E-05 0.62 8 1.917E-04 1.835E-05 -19.882080 -6.557E-06 0.62 9 8.571E-05 1.453E-05 -19.882084 -4.295E-06 0.62 10 8.166E-05 1.039E-05 -19.882087 -2.917E-06 0.62 11 8.257E-05 6.833E-06 -19.882088 -1.406E-06 0.62 12 3.427E-05 4.653E-06 -19.882089 -5.547E-07 0.62 13 2.106E-05 2.933E-06 -19.882089 -2.839E-07 0.62 14 1.363E-05 1.950E-06 -19.882089 -1.193E-07 0.64 15 8.137E-06 1.209E-06 -19.882089 -5.389E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5560 7.3886 7.5000 5.119E-02 -1.348E-02 -2.814E-07 2 N 6.4440 7.3886 7.5000 -5.119E-02 -1.348E-02 -1.913E-07 3 H 9.6794 9.1927 7.5000 -4.146E-02 1.363E-02 -4.309E-09 4 H 5.3206 9.1927 7.5000 4.146E-02 1.363E-02 -1.879E-08 **************************************************************** *** TOTAL STEP NR. 82 GEOMETRY STEP NR. 5 *** *** GNMAX= 5.119128E-02 [8.64E-02] ETOT= -19.882089 *** *** GNORM= 2.800868E-02 DETOT= -7.758E-03 *** *** CNSTR= 0.000000E+00 TCPU= 11.03 *** **************************************************************** 1 1.243E-02 2.838E-03 -19.840724 4.137E-02 0.70 2 7.450E-03 9.038E-04 -19.886721 -4.600E-02 0.62 3 3.579E-03 5.196E-04 -19.890583 -3.862E-03 0.66 4 2.862E-03 2.415E-04 -19.891739 -1.156E-03 0.65 5 1.716E-03 1.146E-04 -19.892045 -3.065E-04 0.66 6 7.316E-04 6.287E-05 -19.892125 -7.921E-05 0.64 7 4.391E-04 3.909E-05 -19.892158 -3.314E-05 0.64 8 2.690E-04 3.075E-05 -19.892175 -1.678E-05 0.70 9 1.401E-04 2.458E-05 -19.892187 -1.216E-05 0.64 10 1.200E-04 1.700E-05 -19.892196 -8.913E-06 0.64 11 1.128E-04 1.044E-05 -19.892200 -4.116E-06 0.62 12 6.137E-05 6.850E-06 -19.892201 -1.307E-06 0.62 13 3.951E-05 4.122E-06 -19.892202 -6.213E-07 0.62 14 2.146E-05 2.483E-06 -19.892202 -2.519E-07 0.62 15 2.011E-05 1.400E-06 -19.892202 -9.886E-08 0.64 16 1.228E-05 8.123E-07 -19.892202 -3.055E-08 0.64 17 8.628E-06 4.801E-07 -19.892202 -6.743E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5598 7.4274 7.5000 6.665E-02 -1.402E-02 -2.497E-07 2 N 6.4402 7.4274 7.5000 -6.665E-02 -1.402E-02 -2.094E-07 3 H 9.7844 9.1529 7.5000 -3.839E-02 1.409E-02 -8.733E-08 4 H 5.2156 9.1529 7.5000 3.839E-02 1.409E-02 -1.845E-08 **************************************************************** *** TOTAL STEP NR. 99 GEOMETRY STEP NR. 6 *** *** GNMAX= 6.664760E-02 [1.05E-01] ETOT= -19.892202 *** *** GNORM= 3.243153E-02 DETOT= -1.011E-02 *** *** CNSTR= 0.000000E+00 TCPU= 11.84 *** **************************************************************** 1 8.019E-03 2.023E-03 -19.867514 2.469E-02 0.61 2 6.782E-03 6.658E-04 -19.890698 -2.318E-02 0.62 3 3.943E-03 3.810E-04 -19.893856 -3.158E-03 0.62 4 3.250E-03 1.963E-04 -19.894450 -5.934E-04 0.62 5 1.020E-03 9.451E-05 -19.894651 -2.012E-04 0.62 6 9.146E-04 4.901E-05 -19.894699 -4.792E-05 0.63 7 7.108E-04 2.715E-05 -19.894715 -1.589E-05 0.62 8 2.737E-04 1.869E-05 -19.894721 -6.574E-06 0.62 9 7.869E-05 1.359E-05 -19.894725 -4.025E-06 0.63 10 7.863E-05 8.792E-06 -19.894728 -2.567E-06 0.64 11 7.342E-05 5.432E-06 -19.894729 -9.832E-07 0.68 12 2.992E-05 3.589E-06 -19.894729 -3.437E-07 0.64 13 2.178E-05 2.442E-06 -19.894729 -1.545E-07 0.66 14 1.349E-05 1.846E-06 -19.894729 -6.819E-08 0.65 15 1.054E-05 1.348E-06 -19.894729 -4.010E-08 0.65 16 8.010E-06 8.882E-07 -19.894729 -2.584E-08 0.66 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5830 7.4317 7.5000 1.166E-01 -1.940E-02 1.886E-07 2 N 6.4170 7.4317 7.5000 -1.166E-01 -1.940E-02 2.057E-07 3 H 9.8797 9.1480 7.5000 -2.991E-02 1.944E-02 -4.624E-08 4 H 5.1203 9.1480 7.5000 2.991E-02 1.944E-02 -1.445E-08 **************************************************************** *** TOTAL STEP NR. 115 GEOMETRY STEP NR. 7 *** *** GNMAX= 1.165540E-01 [9.52E-02] ETOT= -19.894729 *** *** GNORM= 5.038841E-02 DETOT= -2.527E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.63 *** **************************************************************** 1 1.994E-02 4.500E-03 -19.780758 1.140E-01 0.62 2 1.224E-02 1.454E-03 -19.895077 -1.143E-01 0.62 3 5.839E-03 8.470E-04 -19.904855 -9.778E-03 0.62 4 4.519E-03 4.045E-04 -19.907858 -3.003E-03 0.63 5 2.829E-03 1.906E-04 -19.908693 -8.347E-04 0.62 6 1.153E-03 1.048E-04 -19.908916 -2.230E-04 0.64 7 6.224E-04 6.779E-05 -19.909008 -9.217E-05 0.63 8 4.564E-04 5.400E-05 -19.909055 -4.663E-05 0.63 9 3.476E-04 4.237E-05 -19.909091 -3.651E-05 0.62 10 2.281E-04 2.824E-05 -19.909120 -2.859E-05 0.63 11 1.357E-04 1.637E-05 -19.909132 -1.241E-05 0.63 12 7.192E-05 1.017E-05 -19.909136 -3.324E-06 0.63 13 4.220E-05 6.394E-06 -19.909137 -1.263E-06 0.62 14 4.156E-05 3.797E-06 -19.909137 -5.867E-07 0.62 15 3.342E-05 2.219E-06 -19.909138 -2.387E-07 0.63 16 1.743E-05 1.354E-06 -19.909138 -7.480E-08 0.62 17 1.054E-05 8.039E-07 -19.909138 -1.696E-08 0.64 18 6.284E-06 4.453E-07 -19.909138 -4.643E-09 0.65 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5743 7.4946 7.5000 1.029E-01 -2.058E-02 1.465E-07 2 N 6.4257 7.4946 7.5000 -1.029E-01 -2.058E-02 4.751E-09 3 H 10.0140 9.0840 7.5000 -2.500E-02 2.064E-02 -9.038E-08 4 H 4.9860 9.0840 7.5000 2.500E-02 2.064E-02 -8.107E-08 **************************************************************** *** TOTAL STEP NR. 133 GEOMETRY STEP NR. 8 *** *** GNMAX= 1.028737E-01 [1.34E-01] ETOT= -19.909138 *** *** GNORM= 4.482836E-02 DETOT= -1.441E-02 *** *** CNSTR= 0.000000E+00 TCPU= 12.17 *** **************************************************************** 1 1.714E-02 3.812E-03 -19.827938 8.120E-02 0.62 2 1.065E-02 1.231E-03 -19.909910 -8.197E-02 0.61 3 5.575E-03 7.136E-04 -19.916704 -6.793E-03 0.61 4 4.243E-03 3.407E-04 -19.918801 -2.098E-03 0.63 5 2.353E-03 1.614E-04 -19.919380 -5.789E-04 0.62 6 8.045E-04 8.868E-05 -19.919536 -1.556E-04 0.62 7 5.101E-04 5.744E-05 -19.919600 -6.389E-05 0.62 8 3.764E-04 4.592E-05 -19.919633 -3.318E-05 0.62 9 2.582E-04 3.613E-05 -19.919659 -2.640E-05 0.62 10 1.689E-04 2.383E-05 -19.919680 -2.086E-05 0.62 11 1.304E-04 1.352E-05 -19.919689 -8.863E-06 0.62 12 6.532E-05 8.012E-06 -19.919691 -2.316E-06 0.62 13 3.853E-05 4.774E-06 -19.919692 -7.731E-07 0.62 14 3.381E-05 2.768E-06 -19.919693 -3.116E-07 0.62 15 2.810E-05 1.592E-06 -19.919693 -1.204E-07 0.62 16 1.541E-05 1.006E-06 -19.919693 -3.548E-08 0.64 17 7.897E-06 6.171E-07 -19.919693 -8.887E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5666 7.5479 7.5000 8.802E-02 -2.131E-02 1.279E-07 2 N 6.4334 7.5479 7.5000 -8.802E-02 -2.131E-02 3.560E-07 3 H 10.1135 9.0300 7.5000 -2.076E-02 2.144E-02 -1.192E-07 4 H 4.8865 9.0300 7.5000 2.076E-02 2.144E-02 -1.070E-07 **************************************************************** *** TOTAL STEP NR. 150 GEOMETRY STEP NR. 9 *** *** GNMAX= 8.801836E-02 [9.96E-02] ETOT= -19.919693 *** *** GNORM= 3.892696E-02 DETOT= -1.056E-02 *** *** CNSTR= 0.000000E+00 TCPU= 10.84 *** **************************************************************** 1 1.621E-02 3.529E-03 -19.849361 7.033E-02 0.61 2 9.958E-03 1.142E-03 -19.919571 -7.021E-02 0.62 3 5.034E-03 6.645E-04 -19.925435 -5.864E-03 0.61 4 3.887E-03 3.159E-04 -19.927241 -1.806E-03 0.61 5 2.285E-03 1.486E-04 -19.927733 -4.926E-04 0.62 6 8.505E-04 8.133E-05 -19.927863 -1.293E-04 0.63 7 5.360E-04 5.229E-05 -19.927915 -5.255E-05 0.62 8 3.641E-04 4.177E-05 -19.927943 -2.726E-05 0.62 9 2.498E-04 3.295E-05 -19.927964 -2.177E-05 0.62 10 1.820E-04 2.182E-05 -19.927982 -1.728E-05 0.62 11 1.145E-04 1.224E-05 -19.927989 -7.477E-06 0.62 12 5.845E-05 7.006E-06 -19.927991 -1.932E-06 0.62 13 3.427E-05 4.027E-06 -19.927992 -5.826E-07 0.62 14 2.897E-05 2.294E-06 -19.927992 -2.133E-07 0.63 15 2.076E-05 1.302E-06 -19.927992 -7.835E-08 0.64 16 1.124E-05 8.040E-07 -19.927992 -2.367E-08 0.64 17 6.409E-06 4.955E-07 -19.927992 -5.801E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5615 7.5976 7.5000 7.808E-02 -2.157E-02 4.373E-07 2 N 6.4385 7.5976 7.5000 -7.808E-02 -2.157E-02 2.874E-07 3 H 10.1967 8.9796 7.5000 -1.704E-02 2.165E-02 -1.834E-07 4 H 4.8033 8.9796 7.5000 1.704E-02 2.165E-02 -2.319E-07 **************************************************************** *** TOTAL STEP NR. 167 GEOMETRY STEP NR. 10 *** *** GNMAX= 7.808382E-02 [8.32E-02] ETOT= -19.927992 *** *** GNORM= 3.493132E-02 DETOT= -8.299E-03 *** *** CNSTR= 0.000000E+00 TCPU= 11.20 *** **************************************************************** 1 6.939E-03 1.550E-03 -19.908251 1.974E-02 0.62 2 5.767E-03 4.806E-04 -19.923636 -1.539E-02 0.62 3 3.030E-03 2.751E-04 -19.925008 -1.372E-03 0.62 4 2.014E-03 1.360E-04 -19.925335 -3.269E-04 0.62 5 1.054E-03 6.385E-05 -19.925427 -9.153E-05 0.62 6 3.304E-04 3.022E-05 -19.925448 -2.138E-05 0.62 7 1.995E-04 1.418E-05 -19.925453 -4.669E-06 0.62 8 8.673E-05 7.699E-06 -19.925454 -1.135E-06 0.62 9 4.610E-05 5.147E-06 -19.925454 -3.887E-07 0.62 10 2.856E-05 3.928E-06 -19.925454 -1.942E-07 0.62 11 2.916E-05 2.849E-06 -19.925455 -1.521E-07 0.64 12 1.397E-05 1.873E-06 -19.925455 -1.115E-07 0.64 13 9.451E-06 1.152E-06 -19.925455 -6.023E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5651 7.6167 7.5000 1.033E-01 -1.095E-02 9.113E-08 2 N 6.4349 7.6167 7.5000 -1.033E-01 -1.095E-02 2.221E-08 3 H 10.1324 8.9606 7.5000 -3.259E-02 1.086E-02 -1.069E-07 4 H 4.8676 8.9606 7.5000 3.259E-02 1.086E-02 -4.089E-08 **************************************************************** *** TOTAL STEP NR. 180 GEOMETRY STEP NR. 11 *** *** GNMAX= 1.033276E-01 [6.44E-02] ETOT= -19.925455 *** *** GNORM= 4.467748E-02 DETOT= 2.537E-03 *** *** CNSTR= 0.000000E+00 TCPU= 8.88 *** **************************************************************** 1 1.795E-02 4.340E-03 -19.787801 1.377E-01 0.61 2 1.018E-02 1.343E-03 -19.892458 -1.047E-01 0.62 3 5.953E-03 7.715E-04 -19.900263 -7.806E-03 0.61 4 4.482E-03 3.915E-04 -19.902959 -2.695E-03 0.61 5 2.273E-03 2.107E-04 -19.903761 -8.025E-04 0.63 6 1.415E-03 1.252E-04 -19.904063 -3.015E-04 0.62 7 1.120E-03 9.046E-05 -19.904212 -1.492E-04 0.62 8 5.907E-04 7.328E-05 -19.904303 -9.098E-05 0.62 9 3.499E-04 5.353E-05 -19.904379 -7.624E-05 0.62 10 2.980E-04 3.241E-05 -19.904425 -4.558E-05 0.62 11 2.611E-04 1.753E-05 -19.904441 -1.598E-05 0.62 12 1.336E-04 9.805E-06 -19.904445 -4.057E-06 0.62 13 4.655E-05 4.735E-06 -19.904446 -1.294E-06 0.62 14 2.856E-05 2.402E-06 -19.904446 -2.655E-07 0.62 15 2.344E-05 1.403E-06 -19.904446 -5.889E-08 0.64 16 1.129E-05 8.738E-07 -19.904446 -1.595E-08 0.64 17 5.068E-06 5.408E-07 -19.904446 -5.408E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5764 7.5606 7.5000 1.424E-01 7.043E-03 2.601E-07 2 N 6.4236 7.5606 7.5000 -1.424E-01 7.042E-03 -3.038E-07 3 H 9.9334 9.0179 7.5000 -5.578E-02 -7.104E-03 -6.493E-08 4 H 5.0666 9.0179 7.5000 5.578E-02 -7.103E-03 2.488E-09 **************************************************************** *** TOTAL STEP NR. 197 GEOMETRY STEP NR. 12 *** *** GNMAX= 1.423675E-01 [1.99E-01] ETOT= -19.904446 *** *** GNORM= 6.255630E-02 DETOT= 2.101E-02 *** *** CNSTR= 0.000000E+00 TCPU= 10.95 *** **************************************************************** 1 1.248E-02 2.728E-03 -19.866351 3.810E-02 0.62 2 7.286E-03 8.732E-04 -19.908039 -4.169E-02 0.61 3 3.987E-03 5.006E-04 -19.911322 -3.283E-03 0.62 4 2.796E-03 2.368E-04 -19.912370 -1.047E-03 0.63 5 1.744E-03 1.154E-04 -19.912654 -2.843E-04 0.66 6 6.395E-04 6.654E-05 -19.912734 -7.967E-05 0.65 7 3.284E-04 4.448E-05 -19.912770 -3.658E-05 0.64 8 2.845E-04 3.535E-05 -19.912792 -2.127E-05 0.63 9 2.247E-04 2.728E-05 -19.912808 -1.639E-05 0.63 10 1.381E-04 1.747E-05 -19.912819 -1.147E-05 0.63 11 8.147E-05 9.622E-06 -19.912824 -4.479E-06 0.63 12 4.342E-05 5.649E-06 -19.912825 -1.125E-06 0.62 13 2.535E-05 3.284E-06 -19.912825 -3.823E-07 0.62 14 2.356E-05 1.850E-06 -19.912826 -1.489E-07 0.64 15 1.748E-05 1.075E-06 -19.912826 -5.071E-08 0.65 16 8.573E-06 6.845E-07 -19.912826 -1.304E-08 0.65 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5718 7.5984 7.5000 1.355E-01 4.858E-03 3.495E-07 2 N 6.4282 7.5984 7.5000 -1.355E-01 4.855E-03 -7.976E-08 3 H 10.0066 8.9794 7.5000 -5.342E-02 -4.727E-03 -2.842E-08 4 H 4.9934 8.9794 7.5000 5.342E-02 -4.726E-03 7.990E-08 **************************************************************** *** TOTAL STEP NR. 213 GEOMETRY STEP NR. 13 *** *** GNMAX= 1.354967E-01 [7.32E-02] ETOT= -19.912826 *** *** GNORM= 5.952371E-02 DETOT= -8.379E-03 *** *** CNSTR= 0.000000E+00 TCPU= 11.26 *** **************************************************************** 1 1.317E-02 2.881E-03 -19.869284 4.354E-02 0.62 2 7.785E-03 9.251E-04 -19.915697 -4.641E-02 0.63 3 4.249E-03 5.331E-04 -19.919404 -3.707E-03 0.62 4 3.095E-03 2.520E-04 -19.920584 -1.180E-03 0.62 5 1.822E-03 1.226E-04 -19.920904 -3.201E-04 0.62 6 7.011E-04 7.053E-05 -19.920994 -8.918E-05 0.63 7 3.652E-04 4.717E-05 -19.921034 -4.075E-05 0.63 8 3.022E-04 3.760E-05 -19.921058 -2.335E-05 0.63 9 2.390E-04 2.897E-05 -19.921076 -1.845E-05 0.62 10 1.545E-04 1.846E-05 -19.921089 -1.310E-05 0.63 11 9.480E-05 1.004E-05 -19.921094 -5.067E-06 0.63 12 5.153E-05 5.747E-06 -19.921096 -1.243E-06 0.63 13 2.979E-05 3.314E-06 -19.921096 -3.866E-07 0.63 14 2.430E-05 1.836E-06 -19.921096 -1.486E-07 0.64 15 1.785E-05 1.054E-06 -19.921096 -4.906E-08 0.64 16 8.742E-06 6.778E-07 -19.921096 -1.244E-08 0.65 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5673 7.6385 7.5000 1.274E-01 2.058E-03 2.695E-08 2 N 6.4327 7.6385 7.5000 -1.274E-01 2.055E-03 -1.735E-07 3 H 10.0802 8.9387 7.5000 -5.006E-02 -1.950E-03 2.740E-09 4 H 4.9198 8.9387 7.5000 5.005E-02 -1.949E-03 5.742E-08 **************************************************************** *** TOTAL STEP NR. 229 GEOMETRY STEP NR. 14 *** *** GNMAX= 1.273547E-01 [7.36E-02] ETOT= -19.921096 *** *** GNORM= 5.587562E-02 DETOT= -8.271E-03 *** *** CNSTR= 0.000000E+00 TCPU= 11.11 *** **************************************************************** 1 1.537E-02 3.179E-03 -19.853221 6.788E-02 0.63 2 1.010E-02 1.032E-03 -19.911312 -5.809E-02 0.64 3 5.222E-03 6.099E-04 -19.916369 -5.058E-03 0.62 4 3.917E-03 2.936E-04 -19.917851 -1.482E-03 0.62 5 1.929E-03 1.432E-04 -19.918249 -3.984E-04 0.62 6 7.821E-04 7.167E-05 -19.918357 -1.071E-04 0.63 7 4.790E-04 3.985E-05 -19.918392 -3.553E-05 0.63 8 2.950E-04 3.059E-05 -19.918407 -1.477E-05 0.63 9 1.824E-04 2.486E-05 -19.918418 -1.098E-05 0.63 10 1.367E-04 1.794E-05 -19.918427 -8.853E-06 0.62 11 9.598E-05 1.093E-05 -19.918432 -4.940E-06 0.64 12 5.225E-05 6.305E-06 -19.918433 -1.637E-06 0.63 13 3.072E-05 3.351E-06 -19.918434 -4.864E-07 0.63 14 2.026E-05 1.713E-06 -19.918434 -1.420E-07 0.63 15 1.281E-05 8.573E-07 -19.918434 -3.323E-08 0.65 16 5.578E-06 4.432E-07 -19.918434 -6.348E-09 0.67 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5682 7.5932 7.5000 1.154E-01 -5.276E-03 3.407E-08 2 N 6.4318 7.5932 7.5000 -1.154E-01 -5.278E-03 2.611E-07 3 H 10.0565 8.9840 7.5000 -4.116E-02 5.189E-03 -1.100E-08 4 H 4.9434 8.9840 7.5000 4.115E-02 5.190E-03 -4.723E-08 **************************************************************** *** TOTAL STEP NR. 245 GEOMETRY STEP NR. 15 *** *** GNMAX= 1.154444E-01 [4.53E-02] ETOT= -19.918434 *** *** GNORM= 5.012622E-02 DETOT= 2.662E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.74 *** **************************************************************** 1 2.926E-02 6.343E-03 -19.677380 2.411E-01 0.66 2 1.788E-02 2.090E-03 -19.900628 -2.232E-01 0.64 3 7.660E-03 1.267E-03 -19.922711 -2.208E-02 0.64 4 6.811E-03 6.414E-04 -19.929317 -6.606E-03 0.64 5 4.487E-03 3.035E-04 -19.931319 -2.002E-03 0.62 6 2.042E-03 1.573E-04 -19.931863 -5.445E-04 0.62 7 9.804E-04 9.702E-05 -19.932057 -1.934E-04 0.63 8 6.683E-04 7.635E-05 -19.932141 -8.384E-05 0.62 9 4.792E-04 6.076E-05 -19.932203 -6.274E-05 0.62 10 3.186E-04 4.182E-05 -19.932260 -5.616E-05 0.67 11 2.315E-04 2.414E-05 -19.932289 -2.919E-05 0.66 12 1.252E-04 1.382E-05 -19.932297 -8.010E-06 0.66 13 6.063E-05 8.396E-06 -19.932299 -2.295E-06 0.64 14 6.012E-05 4.812E-06 -19.932300 -9.289E-07 0.64 15 4.558E-05 2.750E-06 -19.932300 -3.498E-07 0.72 16 2.185E-05 1.622E-06 -19.932300 -1.098E-07 0.64 17 1.123E-05 9.598E-07 -19.932301 -2.437E-08 0.69 18 7.213E-06 5.461E-07 -19.932301 -6.489E-09 0.68 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5623 7.6834 7.5000 1.092E-01 -5.850E-03 5.484E-07 2 N 6.4377 7.6834 7.5000 -1.092E-01 -5.851E-03 -5.470E-08 3 H 10.1895 8.8935 7.5000 -3.796E-02 5.915E-03 -7.109E-08 4 H 4.8105 8.8935 7.5000 3.796E-02 5.916E-03 -1.653E-08 **************************************************************** *** TOTAL STEP NR. 263 GEOMETRY STEP NR. 16 *** *** GNMAX= 1.091786E-01 [1.33E-01] ETOT= -19.932301 *** *** GNORM= 4.731083E-02 DETOT= -1.387E-02 *** *** CNSTR= 0.000000E+00 TCPU= 12.46 *** **************************************************************** 1 2.785E-02 6.109E-03 -19.708567 2.237E-01 0.63 2 1.728E-02 2.012E-03 -19.915017 -2.064E-01 0.65 3 7.691E-03 1.220E-03 -19.935331 -2.031E-02 0.65 4 6.701E-03 6.137E-04 -19.941439 -6.108E-03 0.67 5 4.061E-03 2.891E-04 -19.943260 -1.821E-03 0.72 6 2.005E-03 1.510E-04 -19.943749 -4.885E-04 0.65 7 8.822E-04 9.522E-05 -19.943926 -1.770E-04 0.62 8 6.600E-04 7.549E-05 -19.944006 -7.977E-05 0.63 9 4.283E-04 5.995E-05 -19.944067 -6.162E-05 0.62 10 3.033E-04 4.087E-05 -19.944122 -5.491E-05 0.62 11 2.191E-04 2.267E-05 -19.944151 -2.855E-05 0.63 12 1.098E-04 1.243E-05 -19.944158 -7.174E-06 0.64 13 5.096E-05 7.235E-06 -19.944160 -1.818E-06 0.62 14 5.590E-05 4.029E-06 -19.944160 -6.522E-07 0.63 15 4.115E-05 2.285E-06 -19.944160 -2.268E-07 0.63 16 1.920E-05 1.362E-06 -19.944161 -7.191E-08 0.64 17 9.383E-06 8.229E-07 -19.944161 -1.728E-08 0.67 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5569 7.7701 7.5000 9.720E-02 -7.997E-03 8.843E-07 2 N 6.4432 7.7701 7.5000 -9.719E-02 -7.998E-03 -1.050E-07 3 H 10.3086 8.8064 7.5000 -3.118E-02 8.137E-03 -1.802E-07 4 H 4.6914 8.8064 7.5000 3.118E-02 8.138E-03 -6.188E-08 **************************************************************** *** TOTAL STEP NR. 280 GEOMETRY STEP NR. 17 *** *** GNMAX= 9.719650E-02 [1.19E-01] ETOT= -19.944161 *** *** GNORM= 4.193162E-02 DETOT= -1.186E-02 *** *** CNSTR= 0.000000E+00 TCPU= 11.40 *** **************************************************************** 1 1.813E-02 3.995E-03 -19.848142 9.602E-02 0.62 2 1.205E-02 1.304E-03 -19.938099 -8.996E-02 0.62 3 6.165E-03 7.733E-04 -19.945942 -7.843E-03 0.62 4 4.593E-03 3.764E-04 -19.948339 -2.397E-03 0.63 5 2.602E-03 1.747E-04 -19.949012 -6.733E-04 0.63 6 1.076E-03 9.173E-05 -19.949183 -1.714E-04 0.62 7 5.341E-04 5.757E-05 -19.949246 -6.218E-05 0.62 8 3.895E-04 4.558E-05 -19.949276 -3.016E-05 0.63 9 2.639E-04 3.629E-05 -19.949299 -2.335E-05 0.63 10 2.111E-04 2.416E-05 -19.949320 -2.057E-05 0.63 11 1.132E-04 1.323E-05 -19.949329 -9.524E-06 0.62 12 6.659E-05 6.973E-06 -19.949331 -2.354E-06 0.63 13 3.723E-05 3.814E-06 -19.949332 -5.349E-07 0.63 14 2.361E-05 1.994E-06 -19.949332 -1.737E-07 0.63 15 1.642E-05 1.076E-06 -19.949332 -5.017E-08 0.64 16 9.487E-06 6.472E-07 -19.949332 -1.371E-08 0.65 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5537 7.8268 7.5000 9.465E-02 -6.586E-03 3.655E-07 2 N 6.4463 7.8267 7.5000 -9.465E-02 -6.588E-03 6.213E-08 3 H 10.3542 8.7490 7.5000 -3.210E-02 6.676E-03 -2.293E-07 4 H 4.6458 8.7490 7.5000 3.210E-02 6.677E-03 -5.755E-08 **************************************************************** *** TOTAL STEP NR. 296 GEOMETRY STEP NR. 18 *** *** GNMAX= 9.465271E-02 [5.74E-02] ETOT= -19.949332 *** *** GNORM= 4.098212E-02 DETOT= -5.172E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.28 *** **************************************************************** 1 1.961E-02 4.508E-03 -19.827062 1.223E-01 0.62 2 1.312E-02 1.475E-03 -19.940748 -1.137E-01 0.61 3 6.491E-03 8.810E-04 -19.950954 -1.021E-02 0.62 4 5.307E-03 4.331E-04 -19.954058 -3.104E-03 0.63 5 3.003E-03 2.066E-04 -19.954945 -8.873E-04 0.62 6 1.217E-03 1.088E-04 -19.955187 -2.413E-04 0.62 7 7.655E-04 6.827E-05 -19.955275 -8.793E-05 0.62 8 4.825E-04 5.424E-05 -19.955316 -4.146E-05 0.62 9 2.984E-04 4.305E-05 -19.955349 -3.275E-05 0.62 10 2.239E-04 2.858E-05 -19.955378 -2.890E-05 0.62 11 1.463E-04 1.538E-05 -19.955391 -1.363E-05 0.62 12 7.739E-05 7.965E-06 -19.955395 -3.238E-06 0.62 13 3.857E-05 4.285E-06 -19.955395 -6.977E-07 0.62 14 2.796E-05 2.244E-06 -19.955396 -2.113E-07 0.62 15 2.068E-05 1.199E-06 -19.955396 -6.087E-08 0.64 16 9.850E-06 7.011E-07 -19.955396 -1.689E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5503 7.8906 7.5000 8.615E-02 -6.854E-03 5.582E-07 2 N 6.4497 7.8906 7.5000 -8.615E-02 -6.856E-03 -4.693E-07 3 H 10.4150 8.6845 7.5000 -2.829E-02 7.004E-03 -3.505E-07 4 H 4.5850 8.6845 7.5000 2.829E-02 7.005E-03 -1.803E-07 **************************************************************** *** TOTAL STEP NR. 312 GEOMETRY STEP NR. 19 *** *** GNMAX= 8.615274E-02 [6.45E-02] ETOT= -19.955396 *** *** GNORM= 3.723427E-02 DETOT= -6.063E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.22 *** **************************************************************** 1 1.515E-02 3.516E-03 -19.878835 7.656E-02 0.62 2 1.068E-02 1.146E-03 -19.949075 -7.024E-02 0.61 3 5.732E-03 6.779E-04 -19.955049 -5.974E-03 0.62 4 4.117E-03 3.308E-04 -19.956876 -1.827E-03 0.62 5 2.372E-03 1.542E-04 -19.957386 -5.096E-04 0.62 6 8.994E-04 7.983E-05 -19.957516 -1.303E-04 0.62 7 5.129E-04 4.889E-05 -19.957561 -4.515E-05 0.62 8 3.497E-04 3.843E-05 -19.957583 -2.131E-05 0.62 9 2.032E-04 3.070E-05 -19.957599 -1.629E-05 0.62 10 1.614E-04 2.070E-05 -19.957613 -1.423E-05 0.62 11 1.064E-04 1.143E-05 -19.957620 -6.896E-06 0.62 12 5.797E-05 5.789E-06 -19.957622 -1.803E-06 0.62 13 2.750E-05 3.082E-06 -19.957622 -3.541E-07 0.62 14 1.819E-05 1.575E-06 -19.957622 -1.067E-07 0.64 15 1.295E-05 8.094E-07 -19.957623 -2.755E-08 0.64 16 6.520E-06 4.555E-07 -19.957623 -6.898E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5484 7.9404 7.5000 8.993E-02 -4.148E-03 4.198E-07 2 N 6.4516 7.9404 7.5000 -8.993E-02 -4.150E-03 -2.067E-07 3 H 10.4273 8.6338 7.5000 -3.395E-02 4.262E-03 -2.093E-07 4 H 4.5727 8.6338 7.5000 3.395E-02 4.262E-03 -9.082E-08 **************************************************************** *** TOTAL STEP NR. 328 GEOMETRY STEP NR. 20 *** *** GNMAX= 8.993063E-02 [5.08E-02] ETOT= -19.957623 *** *** GNORM= 3.931752E-02 DETOT= -2.227E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.27 *** **************************************************************** 1 1.597E-02 3.889E-03 -19.867303 9.032E-02 0.62 2 1.142E-02 1.269E-03 -19.951921 -8.462E-02 0.62 3 5.815E-03 7.540E-04 -19.959300 -7.379E-03 0.61 4 4.386E-03 3.645E-04 -19.961578 -2.279E-03 0.62 5 2.429E-03 1.727E-04 -19.962208 -6.293E-04 0.63 6 1.060E-03 9.270E-05 -19.962374 -1.669E-04 0.62 7 5.680E-04 5.987E-05 -19.962438 -6.398E-05 0.62 8 4.266E-04 4.773E-05 -19.962471 -3.277E-05 0.62 9 2.595E-04 3.759E-05 -19.962497 -2.616E-05 0.62 10 2.060E-04 2.442E-05 -19.962520 -2.218E-05 0.62 11 1.241E-04 1.283E-05 -19.962529 -9.721E-06 0.62 12 6.549E-05 6.508E-06 -19.962531 -2.193E-06 0.62 13 3.263E-05 3.366E-06 -19.962532 -4.483E-07 0.62 14 1.892E-05 1.701E-06 -19.962532 -1.243E-07 0.62 15 1.539E-05 8.693E-07 -19.962532 -3.183E-08 0.64 16 8.632E-06 4.861E-07 -19.962532 -7.806E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5452 7.9952 7.5000 7.526E-02 -5.574E-03 2.793E-07 2 N 6.4548 7.9952 7.5000 -7.526E-02 -5.575E-03 -3.078E-07 3 H 10.4819 8.5784 7.5000 -2.591E-02 5.641E-03 -3.206E-07 4 H 4.5181 8.5784 7.5000 2.591E-02 5.641E-03 -2.004E-07 **************************************************************** *** TOTAL STEP NR. 344 GEOMETRY STEP NR. 21 *** *** GNMAX= 7.525917E-02 [5.54E-02] ETOT= -19.962532 *** *** GNORM= 3.265491E-02 DETOT= -4.910E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.30 *** **************************************************************** 1 1.590E-02 3.880E-03 -19.872061 9.047E-02 0.62 2 1.157E-02 1.265E-03 -19.956283 -8.422E-02 0.62 3 6.057E-03 7.523E-04 -19.963669 -7.386E-03 0.61 4 4.615E-03 3.631E-04 -19.965939 -2.271E-03 0.63 5 2.381E-03 1.725E-04 -19.966560 -6.209E-04 0.62 6 9.759E-04 9.277E-05 -19.966725 -1.650E-04 0.62 7 5.055E-04 5.979E-05 -19.966789 -6.378E-05 0.62 8 3.948E-04 4.776E-05 -19.966822 -3.242E-05 0.62 9 2.522E-04 3.757E-05 -19.966848 -2.644E-05 0.62 10 1.597E-04 2.440E-05 -19.966870 -2.220E-05 0.62 11 1.256E-04 1.278E-05 -19.966880 -9.728E-06 0.62 12 6.137E-05 6.444E-06 -19.966882 -2.200E-06 0.62 13 2.596E-05 3.281E-06 -19.966883 -4.392E-07 0.62 14 2.154E-05 1.663E-06 -19.966883 -1.137E-07 0.64 15 1.420E-05 8.237E-07 -19.966883 -2.841E-08 0.64 16 6.495E-06 4.473E-07 -19.966883 -6.319E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5417 8.0497 7.5000 5.476E-02 -6.853E-03 5.894E-07 2 N 6.4583 8.0496 7.5000 -5.476E-02 -6.855E-03 6.505E-08 3 H 10.5445 8.5235 7.5000 -1.399E-02 6.928E-03 -4.113E-07 4 H 4.4555 8.5235 7.5000 1.399E-02 6.928E-03 -3.422E-07 **************************************************************** *** TOTAL STEP NR. 360 GEOMETRY STEP NR. 22 *** *** GNMAX= 5.476069E-02 [6.26E-02] ETOT= -19.966883 *** *** GNORM= 2.341445E-02 DETOT= -4.351E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.66 *** **************************************************************** 1 1.431E-02 3.388E-03 -19.896492 7.039E-02 0.61 2 1.026E-02 1.105E-03 -19.961243 -6.475E-02 0.62 3 5.573E-03 6.536E-04 -19.966771 -5.528E-03 0.62 4 4.071E-03 3.138E-04 -19.968474 -1.703E-03 0.62 5 2.227E-03 1.463E-04 -19.968935 -4.610E-04 0.62 6 8.465E-04 7.786E-05 -19.969052 -1.168E-04 0.62 7 4.311E-04 4.946E-05 -19.969096 -4.393E-05 0.62 8 3.439E-04 3.939E-05 -19.969118 -2.214E-05 0.62 9 2.050E-04 3.119E-05 -19.969136 -1.780E-05 0.62 10 1.556E-04 2.035E-05 -19.969151 -1.522E-05 0.62 11 1.002E-04 1.077E-05 -19.969157 -6.691E-06 0.62 12 5.579E-05 5.430E-06 -19.969159 -1.558E-06 0.62 13 2.598E-05 2.757E-06 -19.969159 -3.043E-07 0.62 14 1.384E-05 1.355E-06 -19.969159 -8.006E-08 0.64 15 1.010E-05 6.610E-07 -19.969159 -1.761E-08 0.64 16 5.021E-06 3.446E-07 -19.969159 -3.609E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5394 8.0975 7.5000 4.355E-02 -6.192E-03 6.313E-07 2 N 6.4606 8.0974 7.5000 -4.355E-02 -6.194E-03 1.742E-07 3 H 10.5781 8.4751 7.5000 -8.722E-03 6.291E-03 -5.131E-07 4 H 4.4219 8.4750 7.5000 8.723E-03 6.292E-03 -4.153E-07 **************************************************************** *** TOTAL STEP NR. 376 GEOMETRY STEP NR. 23 *** *** GNMAX= 4.355075E-02 [4.84E-02] ETOT= -19.969159 *** *** GNORM= 1.848708E-02 DETOT= -2.277E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.42 *** **************************************************************** 1 1.422E-02 3.283E-03 -19.902004 6.716E-02 0.62 2 9.884E-03 1.071E-03 -19.963102 -6.110E-02 0.62 3 5.640E-03 6.330E-04 -19.968263 -5.161E-03 0.61 4 3.928E-03 3.069E-04 -19.969853 -1.589E-03 0.61 5 2.254E-03 1.437E-04 -19.970289 -4.365E-04 0.62 6 8.041E-04 7.511E-05 -19.970401 -1.120E-04 0.62 7 4.556E-04 4.674E-05 -19.970441 -3.996E-05 0.62 8 3.313E-04 3.702E-05 -19.970461 -1.944E-05 0.62 9 1.890E-04 2.939E-05 -19.970476 -1.552E-05 0.62 10 1.452E-04 1.947E-05 -19.970489 -1.325E-05 0.62 11 8.874E-05 1.043E-05 -19.970496 -6.121E-06 0.62 12 4.778E-05 5.218E-06 -19.970497 -1.487E-06 0.62 13 2.238E-05 2.649E-06 -19.970497 -2.812E-07 0.62 14 1.522E-05 1.315E-06 -19.970497 -7.266E-08 0.64 15 1.020E-05 6.446E-07 -19.970497 -1.594E-08 0.64 16 4.798E-06 3.373E-07 -19.970497 -3.197E-09 0.65 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5378 8.1439 7.5000 4.011E-02 -4.638E-03 6.259E-07 2 N 6.4622 8.1439 7.5000 -4.011E-02 -4.640E-03 2.188E-07 3 H 10.5883 8.4278 7.5000 -8.739E-03 4.714E-03 -5.158E-07 4 H 4.4117 8.4278 7.5000 8.740E-03 4.715E-03 -4.586E-07 **************************************************************** *** TOTAL STEP NR. 392 GEOMETRY STEP NR. 24 *** *** GNMAX= 4.010811E-02 [4.72E-02] ETOT= -19.970497 *** *** GNORM= 1.697421E-02 DETOT= -1.338E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.86 *** **************************************************************** 1 1.295E-02 2.904E-03 -19.918170 5.233E-02 0.62 2 8.902E-03 9.450E-04 -19.965924 -4.775E-02 0.61 3 4.710E-03 5.569E-04 -19.969918 -3.994E-03 0.61 4 3.140E-03 2.670E-04 -19.971148 -1.230E-03 0.63 5 1.910E-03 1.264E-04 -19.971478 -3.296E-04 0.62 6 6.408E-04 6.731E-05 -19.971564 -8.592E-05 0.62 7 4.146E-04 4.207E-05 -19.971596 -3.206E-05 0.62 8 2.826E-04 3.333E-05 -19.971612 -1.601E-05 0.62 9 1.624E-04 2.637E-05 -19.971625 -1.293E-05 0.62 10 1.215E-04 1.721E-05 -19.971636 -1.081E-05 0.62 11 8.054E-05 9.123E-06 -19.971640 -4.732E-06 0.62 12 3.700E-05 4.525E-06 -19.971641 -1.113E-06 0.62 13 1.941E-05 2.261E-06 -19.971642 -2.069E-07 0.62 14 1.430E-05 1.117E-06 -19.971642 -5.140E-08 0.64 15 8.938E-06 5.282E-07 -19.971642 -1.118E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5358 8.1848 7.5000 2.952E-02 -3.666E-03 6.220E-07 2 N 6.4642 8.1848 7.5000 -2.952E-02 -3.668E-03 4.457E-07 3 H 10.6124 8.3863 7.5000 -3.913E-03 3.716E-03 -6.296E-07 4 H 4.3876 8.3863 7.5000 3.914E-03 3.717E-03 -5.653E-07 **************************************************************** *** TOTAL STEP NR. 407 GEOMETRY STEP NR. 25 *** *** GNMAX= 2.952264E-02 [4.15E-02] ETOT= -19.971642 *** *** GNORM= 1.234318E-02 DETOT= -1.144E-03 *** *** CNSTR= 0.000000E+00 TCPU= 10.09 *** **************************************************************** 1 1.549E-02 3.370E-03 -19.900203 7.144E-02 0.61 2 1.033E-02 1.100E-03 -19.964525 -6.432E-02 0.62 3 5.527E-03 6.509E-04 -19.970019 -5.494E-03 0.61 4 4.011E-03 3.144E-04 -19.971693 -1.675E-03 0.62 5 2.198E-03 1.483E-04 -19.972150 -4.566E-04 0.63 6 8.929E-04 7.777E-05 -19.972268 -1.183E-04 0.62 7 4.989E-04 4.811E-05 -19.972311 -4.269E-05 0.62 8 3.360E-04 3.812E-05 -19.972331 -2.047E-05 0.62 9 1.886E-04 3.028E-05 -19.972348 -1.647E-05 0.62 10 1.324E-04 2.014E-05 -19.972362 -1.402E-05 0.62 11 1.058E-04 1.088E-05 -19.972368 -6.541E-06 0.62 12 5.628E-05 5.419E-06 -19.972370 -1.636E-06 0.62 13 2.459E-05 2.706E-06 -19.972370 -3.086E-07 0.62 14 1.730E-05 1.319E-06 -19.972370 -7.486E-08 0.64 15 1.077E-05 6.433E-07 -19.972370 -1.523E-08 0.64 16 5.078E-06 3.219E-07 -19.972370 -2.740E-09 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5341 8.2324 7.5001 2.066E-02 -2.056E-03 5.253E-07 2 N 6.4659 8.2324 7.5000 -2.067E-02 -2.059E-03 6.335E-07 3 H 10.6310 8.3381 7.5000 -1.950E-04 2.095E-03 -6.426E-07 4 H 4.3690 8.3380 7.5000 1.959E-04 2.095E-03 -6.768E-07 **************************************************************** *** TOTAL STEP NR. 423 GEOMETRY STEP NR. 26 *** *** GNMAX= 2.066577E-02 [4.83E-02] ETOT= -19.972370 *** *** GNORM= 8.521703E-03 DETOT= -7.287E-04 *** *** CNSTR= 0.000000E+00 TCPU= 10.55 *** **************************************************************** 1 1.120E-02 2.367E-03 -19.936969 3.540E-02 0.61 2 7.183E-03 7.689E-04 -19.968826 -3.186E-02 0.62 3 3.950E-03 4.505E-04 -19.971442 -2.616E-03 0.61 4 2.753E-03 2.142E-04 -19.972246 -8.032E-04 0.62 5 1.601E-03 1.005E-04 -19.972458 -2.127E-04 0.62 6 5.811E-04 5.358E-05 -19.972512 -5.372E-05 0.63 7 3.347E-04 3.345E-05 -19.972532 -2.002E-05 0.62 8 2.389E-04 2.643E-05 -19.972542 -1.019E-05 0.62 9 1.282E-04 2.095E-05 -19.972551 -8.263E-06 0.62 10 8.613E-05 1.375E-05 -19.972557 -6.727E-06 0.62 11 6.181E-05 7.334E-06 -19.972560 -2.941E-06 0.62 12 3.583E-05 3.640E-06 -19.972561 -7.180E-07 0.62 13 1.839E-05 1.806E-06 -19.972561 -1.353E-07 0.62 14 9.530E-06 8.758E-07 -19.972561 -3.298E-08 0.65 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5324 8.2657 7.5001 1.085E-02 -7.580E-04 9.910E-07 2 N 6.4676 8.2657 7.5000 -1.085E-02 -7.607E-04 6.013E-07 3 H 10.6482 8.3041 7.5000 3.870E-03 8.144E-04 -6.239E-07 4 H 4.3518 8.3041 7.5000 -3.869E-03 8.152E-04 -7.064E-07 **************************************************************** *** TOTAL STEP NR. 437 GEOMETRY STEP NR. 27 *** *** GNMAX= 1.085343E-02 [3.39E-02] ETOT= -19.972561 *** *** GNORM= 4.725668E-03 DETOT= -1.906E-04 *** *** CNSTR= 0.000000E+00 TCPU= 8.95 *** **************************************************************** 1 5.964E-03 1.248E-03 -19.962614 9.947E-03 0.62 2 3.839E-03 4.038E-04 -19.971517 -8.903E-03 0.62 3 2.203E-03 2.335E-04 -19.972219 -7.013E-04 0.61 4 1.417E-03 1.107E-04 -19.972435 -2.162E-04 0.62 5 7.901E-04 5.207E-05 -19.972492 -5.655E-05 0.62 6 2.483E-04 2.800E-05 -19.972506 -1.435E-05 0.63 7 1.638E-04 1.746E-05 -19.972511 -5.450E-06 0.62 8 1.251E-04 1.377E-05 -19.972514 -2.865E-06 0.62 9 6.549E-05 1.089E-05 -19.972517 -2.319E-06 0.62 10 4.489E-05 7.082E-06 -19.972518 -1.797E-06 0.62 11 2.892E-05 3.775E-06 -19.972519 -7.490E-07 0.62 12 1.624E-05 1.878E-06 -19.972519 -1.836E-07 0.64 13 7.360E-06 9.501E-07 -19.972519 -3.523E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5305 8.2832 7.5000 2.114E-03 -1.845E-05 2.068E-06 2 N 6.4695 8.2831 7.5000 -2.116E-03 -2.112E-05 9.898E-07 3 H 10.6576 8.2860 7.5000 6.403E-03 5.350E-05 -6.639E-07 4 H 4.3424 8.2860 7.5000 -6.402E-03 5.434E-05 -5.176E-07 **************************************************************** *** TOTAL STEP NR. 450 GEOMETRY STEP NR. 28 *** *** GNMAX= 6.403362E-03 [1.82E-02] ETOT= -19.972519 *** *** GNORM= 2.752918E-03 DETOT= 4.180E-05 *** *** CNSTR= 0.000000E+00 TCPU= 8.39 *** **************************************************************** 1 5.883E-03 1.209E-03 -19.963325 9.194E-03 0.62 2 3.696E-03 3.913E-04 -19.971669 -8.343E-03 0.61 3 2.196E-03 2.275E-04 -19.972334 -6.649E-04 0.62 4 1.425E-03 1.083E-04 -19.972539 -2.052E-04 0.63 5 8.420E-04 5.030E-05 -19.972593 -5.423E-05 0.62 6 2.453E-04 2.681E-05 -19.972607 -1.343E-05 0.62 7 1.398E-04 1.668E-05 -19.972612 -4.989E-06 0.62 8 1.148E-04 1.314E-05 -19.972614 -2.598E-06 0.62 9 6.345E-05 1.045E-05 -19.972616 -2.067E-06 0.62 10 4.856E-05 6.841E-06 -19.972618 -1.648E-06 0.62 11 2.996E-05 3.673E-06 -19.972619 -7.015E-07 0.62 12 1.510E-05 1.838E-06 -19.972619 -1.743E-07 0.64 13 8.229E-06 9.359E-07 -19.972619 -3.369E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5300 8.2662 7.5000 3.435E-03 -7.797E-04 1.679E-06 2 N 6.4700 8.2661 7.5000 -3.437E-03 -7.823E-04 7.612E-07 3 H 10.6455 8.3026 7.5000 3.879E-03 7.887E-04 -5.621E-07 4 H 4.3545 8.3026 7.5000 -3.877E-03 7.895E-04 -3.230E-07 **************************************************************** *** TOTAL STEP NR. 463 GEOMETRY STEP NR. 29 *** *** GNMAX= 3.879117E-03 [1.70E-02] ETOT= -19.972619 *** *** GNORM= 2.163357E-03 DETOT= -9.950E-05 *** *** CNSTR= 0.000000E+00 TCPU= 8.47 *** **************************************************************** 1 6.022E-03 1.260E-03 -19.962590 1.003E-02 0.61 2 3.852E-03 4.085E-04 -19.971640 -9.051E-03 0.62 3 2.259E-03 2.376E-04 -19.972358 -7.174E-04 0.62 4 1.450E-03 1.127E-04 -19.972581 -2.235E-04 0.62 5 8.590E-04 5.282E-05 -19.972640 -5.865E-05 0.62 6 2.888E-04 2.839E-05 -19.972655 -1.474E-05 0.63 7 1.734E-04 1.762E-05 -19.972660 -5.573E-06 0.63 8 1.303E-04 1.387E-05 -19.972663 -2.896E-06 0.62 9 6.653E-05 1.100E-05 -19.972665 -2.319E-06 0.62 10 4.678E-05 7.181E-06 -19.972667 -1.828E-06 0.62 11 3.153E-05 3.867E-06 -19.972668 -7.712E-07 0.62 12 1.667E-05 1.918E-06 -19.972668 -1.950E-07 0.62 13 7.709E-06 9.731E-07 -19.972668 -3.669E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5290 8.2839 7.5000 8.820E-04 4.084E-05 9.647E-07 2 N 6.4710 8.2839 7.5000 -8.840E-04 3.840E-05 7.652E-07 3 H 10.6431 8.2843 7.5000 3.521E-03 -2.160E-06 -4.826E-07 4 H 4.3569 8.2843 7.5000 -3.521E-03 -1.318E-06 -2.805E-07 **************************************************************** *** TOTAL STEP NR. 476 GEOMETRY STEP NR. 30 *** *** GNMAX= 3.521473E-03 [1.83E-02] ETOT= -19.972668 *** *** GNORM= 1.482054E-03 DETOT= -4.941E-05 *** *** CNSTR= 0.000000E+00 TCPU= 8.70 *** **************************************************************** 1 1.765E-03 3.667E-04 -19.971862 8.064E-04 0.62 2 1.122E-03 1.180E-04 -19.972626 -7.638E-04 0.62 3 5.494E-04 6.921E-05 -19.972692 -6.655E-05 0.62 4 3.812E-04 3.273E-05 -19.972711 -1.911E-05 0.62 5 2.094E-04 1.526E-05 -19.972716 -5.032E-06 0.62 6 8.978E-05 8.153E-06 -19.972717 -1.216E-06 0.62 7 4.519E-05 4.995E-06 -19.972718 -4.468E-07 0.62 8 3.561E-05 3.829E-06 -19.972718 -2.270E-07 0.62 9 1.837E-05 3.044E-06 -19.972718 -1.718E-07 0.62 10 1.262E-05 2.070E-06 -19.972718 -1.320E-07 0.64 11 8.638E-06 1.173E-06 -19.972718 -6.009E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5282 8.2790 7.5000 8.278E-04 -1.439E-04 7.509E-07 2 N 6.4718 8.2790 7.5000 -8.282E-04 -1.461E-04 4.758E-07 3 H 10.6326 8.2886 7.5000 1.299E-03 2.106E-04 -3.703E-07 4 H 4.3674 8.2886 7.5000 -1.299E-03 2.113E-04 -1.847E-08 **************************************************************** *** TOTAL STEP NR. 487 GEOMETRY STEP NR. 31 *** *** GNMAX= 1.299156E-03 [1.05E-02] ETOT= -19.972718 *** *** GNORM= 6.374786E-04 DETOT= -5.031E-05 *** *** CNSTR= 0.000000E+00 TCPU= 7.19 *** **************************************************************** 1 1.097E-03 2.507E-04 -19.972331 3.878E-04 0.62 2 7.245E-04 8.082E-05 -19.972685 -3.547E-04 0.62 3 3.793E-04 4.756E-05 -19.972716 -3.091E-05 0.62 4 2.661E-04 2.239E-05 -19.972725 -8.984E-06 0.63 5 1.414E-04 1.056E-05 -19.972728 -2.358E-06 0.62 6 5.826E-05 5.644E-06 -19.972728 -5.857E-07 0.62 7 3.171E-05 3.464E-06 -19.972728 -2.132E-07 0.62 8 2.306E-05 2.651E-06 -19.972729 -1.088E-07 0.62 9 1.261E-05 2.101E-06 -19.972729 -8.345E-08 0.64 10 7.997E-06 1.429E-06 -19.972729 -6.288E-08 0.64 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 10.0000000000 IN R-SPACE = 10.0000000000 (K+E1+L+N+X) TOTAL ENERGY = -19.97272870 A.U. (K) KINETIC ENERGY = 14.49202032 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -15.11216770 A.U. (S) ESELF = 17.28749882 A.U. (R) ESR = 1.43971417 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.69732933 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.29597261 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.95122460 A.U. GRADIENT CORRECTION ENERGY = -0.27784847 A.U. ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5276 8.2823 7.5000 3.956E-04 -7.262E-05 8.482E-07 2 N 6.4724 8.2823 7.5000 -3.951E-04 -7.383E-05 -5.939E-09 3 H 10.6261 8.2848 7.5000 -1.052E-04 3.201E-05 -1.636E-07 4 H 4.3739 8.2848 7.5000 1.046E-04 3.270E-05 6.925E-08 **************************************************************** *** TOTAL STEP NR. 497 GEOMETRY STEP NR. 32 *** *** GNMAX= 3.955589E-04 [6.57E-03] ETOT= -19.972729 *** *** GNORM= 1.701472E-04 DETOT= -1.020E-05 *** *** CNSTR= 0.000000E+00 TCPU= 6.81 *** **************************************************************** ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 N 8.5276 8.2823 7.5000 3.956E-04 -7.262E-05 8.482E-07 2 N 6.4724 8.2823 7.5000 -3.951E-04 -7.383E-05 -5.939E-09 3 H 10.6261 8.2848 7.5000 -1.052E-04 3.201E-05 -1.636E-07 4 H 4.3739 8.2848 7.5000 1.046E-04 3.270E-05 6.925E-08 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 7.99682E-06 NORM = 1.42909E-06 NUCLEAR GRADIENT: MAX. COMPONENT = 3.95559E-04 NORM = 1.70147E-04 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 10.0000000000 IN R-SPACE = 10.0000000000 (K+E1+L+N+X) TOTAL ENERGY = -19.97272870 A.U. (K) KINETIC ENERGY = 14.49202032 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -15.11216770 A.U. (S) ESELF = 17.28749882 A.U. (R) ESR = 1.43971417 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -16.69732933 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 2.29597261 A.U. (X) EXCHANGE-CORRELATION ENERGY = -4.95122460 A.U. GRADIENT CORRECTION ENERGY = -0.27784847 A.U. <<<<< ASSUMED BONDS >>>>> 2 <--> 1 3 <--> 1 4 <--> 2 <<<<< HYDROGEN BONDS >>>>> 3 <--> 2 4 <--> 1 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 BONDS ATOM 1 ATOM 2 TYPE 1 TYPE 2 DISTANCE (BOHR, ANGSTROM) 2 1 N N 2.05518 1.08756 3 1 H N 2.09848 1.11047 3 2 H N 4.15366 2.19802 4 1 H N 4.15366 2.19802 4 2 H N 2.09848 1.11047 ANGLES ATOM NUMBERS ATOM TYPES BOND ANGLES(DEGREES) 2 1 3 N N H 180.0000 2 1 4 N N H 0.0346 3 1 4 H N H 179.8984 1 2 3 N N H 0.0338 1 2 4 N N H 180.0000 3 2 4 H N H 179.8977 DIHEDRALS TYPE ATOM NUMBERS ATOM TYPES DIHEDRAL ANGLES(DEG) TORS 4 1 2 3 N H N H 0.5651 **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS QPHIA 8243200 QPHIA 8243200 SCR 9147890 QPHIA 8243200 QPHIA 8243200 SCR 9147880 QPHIA 8243200 SCR 8397281 QPHIA 8243200 QPHIA 8243200 ---------------------------------------------------------------- [PEAK NUMBER 103] PEAK MEMORY 34960684 = 279.7 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS SELF TIME TOTAL TIME AVERAGE MAXIMUM AVERAGE MAXIMUM CPMD 1 0.05 0.05 337.38 337.38 GMOPTS 1 0.01 0.01 336.91 336.91 RGMOPT 1 12.34 12.34 336.90 336.90 UPDWF 497 0.03 0.03 312.04 312.04 FORCEDR 497 0.00 0.00 307.88 307.88 FORCES 497 0.06 0.06 307.87 307.87 FORCES_a 497 0.01 0.01 272.40 272.40 VOFRHOH 498 4.72 4.72 129.97 129.97 VOFRHOB 498 2.47 2.47 123.93 123.93 HIP 498 96.85 96.85 96.85 96.85 FWFFTN 4485 72.04 72.04 72.04 72.04 INVFFTN 5479 63.93 63.93 63.93 63.93 GCENER 498 36.47 36.47 62.35 62.35 VPSI 501 5.14 5.14 33.87 33.87 GRADEN 498 7.07 7.07 30.80 30.80 RHOOFR 497 4.82 4.82 18.90 18.90 XCENER 498 11.65 11.65 11.65 11.65 ZHWWF 33 1.52 1.52 11.10 11.10 W_WFNIO 33 0.00 0.00 9.58 9.58 WRWFNS 33 9.58 9.58 9.58 9.58 ODIIS 497 3.65 3.65 3.71 3.71 FORCES_b 497 0.56 0.56 1.69 1.69 EICALC 498 1.40 1.40 1.40 1.40 INITRUN 1 0.03 0.03 1.37 1.37 RINITWF 1 0.00 0.00 1.34 1.34 ATOMWF 1 0.01 0.01 1.33 1.33 ATRHO 1 0.49 0.49 0.51 0.51 OVLAP 497 0.33 0.33 0.50 0.50 ORTHO 528 0.00 0.00 0.45 0.45 RGS 528 0.36 0.36 0.45 0.45 FNONLOC 501 0.28 0.28 0.37 0.37 **************************************************************** ELAPSED TIME : 0 HOURS 5 MINUTES 37.38 SECONDS *** CPMD| SIZE OF THE PROGRAM IS 109736/ 306860 kBYTES *** PROGRAM CPMD ENDED AT: Mon Nov 9 10:15:57 2015