
 OPTIM version 29079, 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   3716
 keyword> Distance tolerance for distinguising atoms in the same orbit=        0.00100
 keyword> Number of groups of permutable atoms=     3
 keywords> input coordinates for AMBER12 system will be read from 
start               
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=1000
         maximum tangent space steps=  10 or   16 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= 200 RMS <       0.0100 and |% change|<     1.0    
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2
 
 fetchz> **** Cartesian coordinates will be optimised for 3716 AMBER atoms
 
 fetchz>   2092 atoms will be frozen:
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 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> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times       0.0000
 fetchz> RMS convergence reset to the LBFGS convergence limit
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-03 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-09
 fetchz> Number of updates in LBFGS=       20
 fetchz> Number of updates in XLBFGS=  20
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in neb=   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=     0.2000
 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
 
 fetchz> This calculation will take place on the GPU. 
 
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -6624.247494     RMS force=    0.9457315435E-04
 OPTIM> Final energy  =    -6625.138817     RMS force=    0.9761059372E-04
 KeyConnect> Maximum cycles = 100, maximum images = 600
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 1.00
 KeyConnect> Image density = 0.50, iteration density = 100.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     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 0.005
 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 500 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=     7.6298    
 decide> The unconnected minima in the chain and their distances are:
     2        2.03     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 500-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.050164458    
 Time to go through NEB:    10.2897440000000     
 Double-ended search iterations= 115 RMS= 0.0046 Dev= 3.78% S= 2.58 time= 10.29
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   6.43

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     747 steps. Energy=    -6625.138822       time=       7.38
 Minus side of path:                     819 steps. Energy=    -6624.247496       time=       8.13
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -6625.1388218  2.0835        -6623.0552992  1.1922        -6624.2474959   2.301   2.0331922.803   1.933
        Known (#2)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1    -6624.2474939  1.1922       -6623.0552992  2.0835       -6625.1388173   2.301   2.0331922.803   1.933

 Number of TS in the path       =      1
 Number of cycles               =      1
 
 Elapsed time=                                32.38
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=              3483 time=          25.43 %= 78.6
 OPTIM> # of energy+gradient+Hessian calls=         0 time=           0.00 %=  0.0
