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

 RUNTYPE LBFGS minimization, maximum steps=  200

C1812.ts.out - No such file or directory
 Reading coordinates from file C1812.ts                                                                        

 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 Initial guess for diagonal elements in LBFGS=     0.1000
 SETTINGS Maximum step size in LBFGS=     0.2000
 SETTINGS Warnings will be issued if atoms become closer than 0.5 units


 Rotational constants (in cm-1): 
   0.03219        0.03219        0.03219
 Accidental degeneracy detected
 Accidental degeneracy detected
 Accidental degeneracy detected
********************************************************************************
 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=     0.00000
********************************************************************************
No shifting
 Resetting LBFGS minimiser
 CPU time for CPMD call :    0 HOURS 12 MINUTES 18.41 SECONDS                    Energy=     -337.3684215442 GEMAX=        0.0000031938
 Energy and RMS force=     -337.3684215442        0.0078621769 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  2 MINUTES  9.28 SECONDS                    Energy=     -337.3685389256 GEMAX=        0.0000047215
 Energy and RMS force=     -337.3685389256        0.0078424519 after      1 LBFGS steps, step: 0.0011126489
 CPU time for CPMD call :    0 HOURS  8 MINUTES 21.94 SECONDS                    Energy=     -337.3878435643 GEMAX=        0.0000072374
 Energy and RMS force=     -337.3878435643        0.0065814273 after      2 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS 10 MINUTES  0.03 SECONDS                    Energy=     -337.4036885826 GEMAX=        0.0000053820
 Energy and RMS force=     -337.4036885826        0.0052649402 after      3 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  8 MINUTES 31.69 SECONDS                    Energy=     -337.4159098629 GEMAX=        0.0000065535
 Energy and RMS force=     -337.4159098629        0.0039263812 after      4 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  7 MINUTES 33.75 SECONDS                    Energy=     -337.4241696679 GEMAX=        0.0000062445
 Energy and RMS force=     -337.4241696679        0.0029034050 after      5 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  7 MINUTES 59.70 SECONDS                    Energy=     -337.4287646626 GEMAX=        0.0000077431
 Energy and RMS force=     -337.4287646626        0.0018755563 after      6 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  8 MINUTES 37.86 SECONDS                    Energy=     -337.4297949889 GEMAX=        0.0000056643
 Energy and RMS force=     -337.4297949889        0.0009231317 after      7 LBFGS steps, step: 0.1618475814
 CPU time for CPMD call :    0 HOURS  6 MINUTES 49.85 SECONDS                    Energy=     -337.4298748276 GEMAX=        0.0000064196
 Energy and RMS force=     -337.4298748276        0.0005245148 after      8 LBFGS steps, step: 0.0274671950
 CPU time for CPMD call :    0 HOURS  4 MINUTES  8.15 SECONDS                    Energy=     -337.4298960854 GEMAX=        0.0000055978
 Energy and RMS force=     -337.4298960854        0.0000790259 after      9 LBFGS steps, step: 0.0078426823
 CPU time for CPMD call :    0 HOURS  1 MINUTES 46.74 SECONDS                    Energy=     -337.4298967291 GEMAX=        0.0000076584
 Energy and RMS force=     -337.4298967291        0.0000628513 after     10 LBFGS steps, step: 0.0014349972
 CPU time for CPMD call :    0 HOURS  2 MINUTES 30.24 SECONDS                    Energy=     -337.4298966218 GEMAX=        0.0000067281
 energy increased from     -337.4298967291 to  -337.4298966218 decreasing step to      0.00014443
 CPU time for CPMD call :    0 HOURS  2 MINUTES  8.36 SECONDS                    Energy=     -337.4298968337 GEMAX=        0.0000037687
 Energy and RMS force=     -337.4298968337        0.0000257724 after     11 LBFGS steps, step: 0.0001444348
 CPU time for CPMD call :    0 HOURS  1 MINUTES 56.55 SECONDS                    Energy=     -337.4298968515 GEMAX=        0.0000011623
 Energy and RMS force=     -337.4298968515        0.0000234338 after     12 LBFGS steps, step: 0.0001267326
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.08 SECONDS                    Energy=     -337.4298968739 GEMAX=        0.0000082734
 Energy and RMS force=     -337.4298968739        0.0000369358 after     13 LBFGS steps, step: 0.0001547906
 CPU time for CPMD call :    0 HOURS  1 MINUTES 45.86 SECONDS                    Energy=     -337.4298960007 GEMAX=        0.0000080628
 energy increased from     -337.4298968739 to  -337.4298960007 decreasing step to      0.00026383
 CPU time for CPMD call :    0 HOURS  1 MINUTES 48.13 SECONDS                    Energy=     -337.4298968155 GEMAX=        0.0000088064
 energy increased from     -337.4298968739 to  -337.4298968155 decreasing step to      0.00002638
 CPU time for CPMD call :    0 HOURS  1 MINUTES 42.70 SECONDS                    Energy=     -337.4298968954 GEMAX=        0.0000043778
 Energy and RMS force=     -337.4298968954        0.0000418912 after     14 LBFGS steps, step: 0.0000263827
 CPU time for CPMD call :    0 HOURS  2 MINUTES 21.72 SECONDS                    Energy=     -337.4298969363 GEMAX=        0.0000020027
 Energy and RMS force=     -337.4298969363        0.0000216333 after     15 LBFGS steps, step: 0.0001718506
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.21 SECONDS                    Energy=     -337.4298969314 GEMAX=        0.0000089448
 energy increased from     -337.4298969363 to  -337.4298969314 decreasing step to      0.00000769
 CPU time for CPMD call :    0 HOURS  2 MINUTES 55.33 SECONDS                    Energy=     -337.4298969396 GEMAX=        0.0000012251
 Energy and RMS force=     -337.4298969396        0.0000237794 after     16 LBFGS steps, step: 0.0000076941
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.35 SECONDS                    Energy=     -337.4298969352 GEMAX=        0.0000024264
 energy increased from     -337.4298969396 to  -337.4298969352 decreasing step to      0.00000659
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.47 SECONDS                    Energy=     -337.4298969326 GEMAX=        0.0000050611
 energy increased from     -337.4298969396 to  -337.4298969326 decreasing step to      0.00000066
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.97 SECONDS                    Energy=     -337.4298969307 GEMAX=        0.0000057657
 energy increased from     -337.4298969396 to  -337.4298969307 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.17 SECONDS                    Energy=     -337.4298969259 GEMAX=        0.0000094590
 energy increased from     -337.4298969396 to  -337.4298969259 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  1 MINUTES 18.58 SECONDS                    Energy=     -337.4298969188 GEMAX=        0.0000163896
 energy increased from     -337.4298969396 to  -337.4298969188 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 49.97 SECONDS                    Energy=     -337.4298969399 GEMAX=        0.0000019364
 Energy and RMS force=     -337.4298969399        0.0000210666 after     17 LBFGS steps, step: 0.0000000007
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  1 MINUTES 15.54 SECONDS                    Energy=     -337.4298969403 GEMAX=        0.0000033962
 Energy and RMS force=     -337.4298969403        0.0000196266 after     18 LBFGS steps, step: 0.0000000080

                           **** CONVERGED ****

Number of energy calls=                                0
Number of energy+gradient calls=                      28
Number of energy+gradient+second derivative calls=     0
