
 OPTIM version 34289, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    220
 getparams> Number of optimisation degrees of freedom    660
 keyword> WARNING *** no congeom file found. Will use end point minima only.
 keywords> Adjusting QCI spring constant every          5 steps by factor      1.010000000     for spacing deviation      10.00000000    % min/max=     1.0000         40.000    
 keywords> QCI active permutational alignment check every      151 steps, tolerance=     1.200000000    
 keyword> DNEB for distance <    1.00 and after     1000 cycles
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.00100
 keyword> Maximum number of secondary sets in perm.allow file=  3
 keyword> Number of groups of permutable atoms=    25
 keywords> input coordinates for AMBER12 system will be read from start               
 keywords> reading in xyz format
 keywords> Set frequency conversion factor to the AMBER default value:    20454830000000.000     
 keywords> This corresponds to frequencies being given in radians/s
Warning: AMBER12 keyword must come last in odata
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 10000
         maximum tangent space steps=  20 or  200 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=1000 RMS <       0.0100 and |% change|<     1.0    
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2

 fetchz>  660 Cartesian coordinates will be optimised for  220 AMBER atoms

 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using QCI potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.00100
         extra distance before turning on constraint potential         0.05000
         constraint spring constant=        1.00000
         image distance spring constant=       15.00000
         repulsion factor between unconstrained atoms=        1.00000
         repulsion cutoff will be the minimum of        14.00000 and the shortest distance in the end points
         fraction for restoring true potential=        0.00000
         maximum separation of atoms in sequence for constraint=  2259
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300000
         initial # images for constrained potential, maximum, check interval=       5      20      20
         number of interpolation attempts and initial image increment=       3      12
         RMS gradient per image tolerance for constrained potential=        1.50000
         maximum optimization steps for constrained/real potential=    2000
         maximum steps for relaxation after adding a new atom before backtrack=  400000
         maximum number of constraints per atom=    10
         maximum energy per image for convergence during constraint potential phase=     1.000000000    
         interval for checking repulsive interactions=   100
         multiple of cutoff for repulsion neighbour list=        1.2500000000
         not adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.50000        1.50000
 fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times       0.0000
 fetchz> RMS convergence reset to     0.1000000000E-05 for LBFGS and EF phases for consistency
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps=   60000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-03
 fetchz> Number of updates in LBFGS=     1500
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in neb=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.1000
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -454.4730096     RMS force=    0.7291525022E-06
 OPTIM> Final energy  =    -445.3788738     RMS force=    0.6323047623E-06
 tryconnect> finish endpoint passed chirality check
 tryconnect> finish endpoint cis/trans consistent with starting geometry
 KeyConnect> Maximum cycles = 5, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 0.50
 KeyConnect> Image density = 2.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 10 images and 100 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is Exp[D]

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.76130E+11
 decide> The unconnected minima in the chain and their distances are:
     2       25.06     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> Interpolation for minima 1_S and 2_F using 5 initial images  (interp attempt #1) tryconnect> JF,JS,ntries,ntriesmax=         2         1                   1         3
 ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300000
 intlbfgs> Updates:      4 maximum step size=    0.2000000000    
 intlbfgs> Total number of atoms moving less than threshold=     1
 intlbfgs> maximum constraints     29 for atom     69
 intlbfgs> largest number of common constraint atoms for any group is:     12
 intlbfgs> constrained potential finished, time=       0.0 number of repulsions=     0
 intlbfgs> Remove image      3
 intlbfgs> Add an image between      5 and      6 INTIMAGE=     4
 intlbfgs> Add an image between      4 and      5 INTIMAGE=     5
 intlbfgs> Interpolation seems to be stuck. Converge thresholds are now      1.000000000         1.575000000    
 intlbfgs> Add an image between      6 and      7 INTIMAGE=     6
 intlbfgs> switch on true potential at step   1699 fraction=    0.000000 images=     7 time=       7.0
 intlbfgs> Allowing   2000 further optimization steps
 intlbfgs> image      5 group     23 start and finish distances=    0.8976029189        0.2826145785     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9030138426        0.2967220922     permutations=     2     0
 intlbfgs> image      6 group     23 start and finish distances=    0.9277073892        0.7496705943     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9029916943        0.2966108562     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.8994503877        0.2933854120     permutations=     2     0
 intlbfgs> image      6 group     23 start and finish distances=    0.9196227487        0.7542963609     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9015869342        0.2976659201     permutations=     2     0
 intlbfgs> image      6 group     23 start and finish distances=    0.9276723560        0.7597835218     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9014565991        0.2989832771     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.8979265003        0.2901637469     permutations=     2     0
 intlbfgs> image      6 group     23 start and finish distances=    0.9162936211        0.7585486141     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9012175098        0.2964776551     permutations=     2     0
 intlbfgs> image      6 group     23 start and finish distances=    0.9264302456        0.7550701954     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9025530455        0.3006659276     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9002805118        0.2967810641     permutations=     2     0
 intlbfgs> image      5 group     23 start and finish distances=    0.9004937534        0.2968484462     permutations=     2     0
 intlbfgs> After   3699 steps, energy/image=    0.6912178706     RMS= 0.14099159E-01 images=   7
 intlbfgs> retaining        7 QCI images, highest energy=     1.543035661    
 rwg> Interpolated image coordinates were saved to xyz file "int.xyz"
 writeprofile> Interpolated energy profile was saved to file "int.EofS"
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    8.3607289999999992     
 Double-ended search iterations= 100 RMS= 0.1241 Dev= 7.47% S= 30.65 time= 8.36
 Following    1 images are candidates for TS:    6  
 mylbfgs> Diagonal inverse Hessian elements are now         0.0029258332
 mylbfgs> Diagonal inverse Hessian elements are now         0.0029619155
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=     42.17
 Energies:
  -444.22145485486931     

 >>>>>  Path run for ts 1 ...
 mylbfgs> Diagonal inverse Hessian elements are now         0.0030221793
 Plus  side of path:                     895 steps. Energy=    -454.4730096       time=      12.49
 mylbfgs> Diagonal inverse Hessian elements are now         0.0029379785
 Minus side of path:                     850 steps. Energy=    -445.3788738       time=      11.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.4730096  10.252         -444.2214549  1.1574         -445.3788738  29.227  25.428 220.000   1.000
        Known (#1)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -454.4730096  10.252        -444.2214549  1.1574        -445.3788738  29.227  25.428 220.000   1.000

 Number of TS in the path       =      1
 Number of cycles               =      1

 Elapsed time=                               129.21
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=              8858 time=         100.23 %= 77.6
 OPTIM> # of energy+gradient+Hessian calls=         0 time=           0.00 %=  0.0
