
 VERSION This is OPTIM.2.2 version of 30/3/01 dimensioned for  480 atoms

 RUNTYPE One EF step will be taken before BFGS minimization

 Reading coordinates from file C1663.ts                                                                        

 SETTINGS Scaling steps according to trust radius=     2.00000
 SETTINGS Initial eigenvector will be read from vector.dump
 SETTINGS Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 SETTINGS RMS convergence reset to the LBFGS convergence limit
 SETTINGS Convergence criterion for LBFGS optimization: RMS force< 0.20000000E-04
 SETTINGS Number of updates before reset in LBFGS=  4
 SETTINGS Number of updates before reset in XLBFGS= 4
 SETTINGS Initial guess for diagonal elements in LBFGS=     0.1000
 SETTINGS Initial guess for diagonal elements in XLBFGS=    0.1000
 SETTINGS Maximum step size in LBFGS=     0.2000
 SETTINGS Maximum step size in XLBFGS=    0.2000
 SETTINGS Convergence criteria: EF step< 0.10000000E-04 RMS force< 0.20000000E-04
 SETTINGS Warnings will be issued if atoms become closer than 0.5 units
 SETTINGS Initial maximum for EF/SD steps=     0.20000000
 SETTINGS Maximum value for maximum allowed EF/SD steps=     0.50000000
 SETTINGS Minimum value for maximum allowed EF/SD steps=     0.01000000
 SETTINGS Value of pushoff from stationary points of the wrong index=     0.10000000
 SETTINGS A pushoff from stationary points of the wrong index may be applied when the RMS force <     0.00002000


 Rotational constants (in cm-1): 
   0.03122        0.03314        0.03551
********************************************************************************
 The full molecular point group is C1  .
 The largest Abelian subgroup of the full molecular point group is C1  .
 Distance tolerance=     0.00010 Inertia tolerance=     0.00010
********************************************************************************
No shifting
 Reaction vector read successfully. Eigenvalue=          -0.4219930625

 Beginning of optimization cycle    1.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 45.47 SECONDS                    Energy=     -337.0562091975 GEMAX=        0.0000248837
 Energy for last cycle=                                -337.0562091975 hartree
 RMS force:                                               0.0001871955   |gradient|=.2511490609E-02
 Stepping away from saddle along softest mode + direction
 CPU time for CPMD call :    0 HOURS  6 MINUTES 34.26 SECONDS                    Energy=     -337.0582828374 GEMAX=        0.0000256354
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.132332E-03   -0.421993E+00  0.100000E+00 0.220000E+00    0.279038E-01
 -------------------------------------------------------------------------------
 Resetting LBFGS minimiser
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.06 SECONDS                    Energy=     -337.0582835056 GEMAX=        0.0000341029
 Energy and RMS force=     -337.0582835056        0.0030638609 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.48 SECONDS                    Energy=     -337.0582916863 GEMAX=        0.0000195402
 Energy and RMS force=     -337.0582916863        0.0030392885 after      1 LBFGS steps, step: 0.0001689704
 CPU time for CPMD call :    0 HOURS  3 MINUTES  9.09 SECONDS                    Energy=     -337.0591336969 GEMAX=        0.0000226517
 Energy and RMS force=     -337.0591336969        0.0035066166 after      2 LBFGS steps, step: 0.0191792853
 CPU time for CPMD call :    0 HOURS  9 MINUTES 56.43 SECONDS                    Energy=     -337.0684984561 GEMAX=        0.0000236443
 Energy and RMS force=     -337.0684984561        0.0067059263 after      3 LBFGS steps, step: 0.1345481315
 CPU time for CPMD call :    0 HOURS  8 MINUTES  7.76 SECONDS                    Energy=     -337.0905265496 GEMAX=        0.0000284974
 Energy and RMS force=     -337.0905265496        0.0094405753 after      4 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 53.29 SECONDS                    Energy=     -337.1170992155 GEMAX=        0.0000192743
 Energy and RMS force=     -337.1170992155        0.0102830398 after      5 LBFGS steps, step: 0.2000000000
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  2 MINUTES 24.35 SECONDS                    Energy=     -337.1173645733 GEMAX=        0.0000169635
 Energy and RMS force=     -337.1173645733        0.0102746585 after      6 LBFGS steps, step: 0.0019033363
 CPU time for CPMD call :    0 HOURS  6 MINUTES  6.18 SECONDS                    Energy=     -337.1446653352 GEMAX=        0.0000267822
 Energy and RMS force=     -337.1446653352        0.0099315193 after      7 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 48.19 SECONDS                    Energy=     -337.1694055460 GEMAX=        0.0000275760
 Energy and RMS force=     -337.1694055460        0.0084405454 after      8 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES  2.61 SECONDS                    Energy=     -337.1892644012 GEMAX=        0.0000265518
 Energy and RMS force=     -337.1892644012        0.0064759248 after      9 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 57.14 SECONDS                    Energy=     -337.2043084958 GEMAX=        0.0000324632
 Energy and RMS force=     -337.2043084958        0.0050635389 after     10 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 21.79 SECONDS                    Energy=     -337.2151787907 GEMAX=        0.0000283167
 Energy and RMS force=     -337.2151787907        0.0042372577 after     11 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  8 MINUTES 29.43 SECONDS                    Energy=     -337.2224899129 GEMAX=        0.0000210159
 Energy and RMS force=     -337.2224899129        0.0041970672 after     12 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 24.26 SECONDS                    Energy=     -337.2278179972 GEMAX=        0.0000255175
 Energy and RMS force=     -337.2278179972        0.0038566250 after     13 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 32.36 SECONDS                    Energy=     -337.2324298947 GEMAX=        0.0000278151
 Energy and RMS force=     -337.2324298947        0.0027994319 after     14 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 12.98 SECONDS                    Energy=     -337.2354228096 GEMAX=        0.0000251453
 Energy and RMS force=     -337.2354228096        0.0026084362 after     15 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 58.03 SECONDS                    Energy=     -337.2371081908 GEMAX=        0.0000217467
 Energy and RMS force=     -337.2371081908        0.0022047622 after     16 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  3 MINUTES 14.61 SECONDS                    Energy=     -337.2379779099 GEMAX=        0.0000250721
 Energy and RMS force=     -337.2379779099        0.0012558952 after     17 LBFGS steps, step: 0.0616536838
 CPU time for CPMD call :    0 HOURS  3 MINUTES 49.41 SECONDS                    Energy=     -337.2385566840 GEMAX=        0.0000276859
 Energy and RMS force=     -337.2385566840        0.0010585560 after     18 LBFGS steps, step: 0.0700462986
 CPU time for CPMD call :    0 HOURS  3 MINUTES 24.22 SECONDS                    Energy=     -337.2389388344 GEMAX=        0.0000204430
 Energy and RMS force=     -337.2389388344        0.0014997255 after     19 LBFGS steps, step: 0.0841648483
 CPU time for CPMD call :    0 HOURS  2 MINUTES 52.01 SECONDS                    Energy=     -337.2392813072 GEMAX=        0.0000239183
 Energy and RMS force=     -337.2392813072        0.0007003268 after     20 LBFGS steps, step: 0.0561990020
 CPU time for CPMD call :    0 HOURS  4 MINUTES 26.41 SECONDS                    Energy=     -337.2394575918 GEMAX=        0.0000225845
 Energy and RMS force=     -337.2394575918        0.0005719928 after     21 LBFGS steps, step: 0.0464439239
 CPU time for CPMD call :    0 HOURS  5 MINUTES 34.97 SECONDS                    Energy=     -337.2395759013 GEMAX=        0.0000240331
 Energy and RMS force=     -337.2395759013        0.0006623323 after     22 LBFGS steps, step: 0.0413921403
 CPU time for CPMD call :    0 HOURS  6 MINUTES 11.47 SECONDS                    Energy=     -337.2396660315 GEMAX=        0.0000294093
 Energy and RMS force=     -337.2396660315        0.0003605430 after     23 LBFGS steps, step: 0.0394848779
 CPU time for CPMD call :    0 HOURS  2 MINUTES 58.41 SECONDS                    Energy=     -337.2397078589 GEMAX=        0.0000295752
 Energy and RMS force=     -337.2397078589        0.0002636562 after     24 LBFGS steps, step: 0.0172039753
 CPU time for CPMD call :    0 HOURS  5 MINUTES 54.75 SECONDS                    Energy=     -337.2397312664 GEMAX=        0.0000335278
 Energy and RMS force=     -337.2397312664        0.0002917651 after     25 LBFGS steps, step: 0.0152206338
 CPU time for CPMD call :    0 HOURS  5 MINUTES 56.89 SECONDS                    Energy=     -337.2397473352 GEMAX=        0.0000156218
 Energy and RMS force=     -337.2397473352        0.0001277759 after     26 LBFGS steps, step: 0.0054510430
 CPU time for CPMD call FOR WAVEFUNCTION INITIALIZATION:         116.19 SECONDS  Energy=     -337.2397473352 GEMAX=        0.0000156218
 Energy and RMS force=     -337.2397473352        0.0000000000 after     27 LBFGS steps, step: 0.0209405070

                           **** CONVERGED ****

Number of energy calls=                                1
Number of energy+gradient calls=                      28
Number of energy+gradient+second derivative calls=     1
