
 OPTIM version 34709, 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     38
 getparams> Number of optimisation degrees of freedom    114
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=   200
         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 <       0.0005 and |% change|<    0.10E-02
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2

 NEWNEBT= T
 fetchz> Coordinates of second point read from file finish
 fetchz>  114 Cartesian coordinates will be optimised for   38 Lennard-Jones+Axilrod-Teller atoms
 fetchz> Axilrod-Teller Z*=  0.00000000

 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> Best pathway will be printed to path.info
 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> 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> pushoff from ts determined by golden section search in the range zero to +/-     0.2000000000    
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        0.98541         0.98541         0.98541        61.09121        61.09121        61.09121
 symmetry> The full molecular point group is O h .
 symmetry> The largest Abelian subgroup of the full molecular point group is D2h .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=    48
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -173.9284266     RMS force=    0.3229923587E-07
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.3300910566E-07
 KeyConnect> Maximum cycles = 100, 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=    1.000000000    
 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 100 images and 1000 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=     23.007    
 decide> The unconnected minima in the chain and their distances are:
     2        3.14     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 1000-iteration DNEB run for minima 1_S and 2_F using 100 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      348.1532804    
 Time to go through NEB:    5.1959049999999998     
 Double-ended search iterations= 1000 RMS= 0.5152 Dev= 34.20% S= 7.36 time= 5.20
 Following    5 images are candidates for TS:   29   51   61   65   81  
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          3
 DNEB run yielded 5 true transition state(s) time=      0.03
 Energies:
  -169.36194596420700     
  -168.75910775955236     
  -168.27710688968344     
  -168.33176742432181     
  -170.87749266069022     

 >>>>>  Path run for ts 1 ...
 path> golden section + pushoff, energy, delta, step:     -169.382828601065       -0.208826368575785E-01    0.123917359758562    
 Plus  side of path:                      58 steps. Energy=    -169.4031028       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.429867147214       -0.679211830071438E-01   -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -173.9284266       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4031028 0.41157E-01     -169.3619460  4.5665         -173.9284266   1.367   1.263   4.329   8.779
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 path> golden section + pushoff, energy, delta, step:     -168.799837941995       -0.407301824427861E-01    0.186917696256173    
 Plus  side of path:                      96 steps. Energy=    -169.2052539       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.825701771166       -0.665940116136881E-01   -0.199689437999062    
 Minus side of path:                      97 steps. Energy=    -169.2669205       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2052539 0.44615         -168.7591078 0.50781         -169.2669205   1.991   1.527   2.180  17.429
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 path> golden section + pushoff, energy, delta, step:     -168.329503914810       -0.523970251267656E-01    0.195669439010441    
 Plus  side of path:                      66 steps. Energy=    -168.4153195       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.298378694278       -0.212718045946474E-01   -0.143340224006777    
 Minus side of path:                     146 steps. Energy=    -170.9924926       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4153195 0.13821         -168.2771069  2.7154         -170.9924926   1.800   1.492   3.173  11.977
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 path> golden section + pushoff, energy, delta, step:     -168.368143054116       -0.363756297942075E-01    0.199689437999062    
 Plus  side of path:                     147 steps. Energy=    -169.3558662       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.372679276517       -0.409118521952792E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -168.4153195       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3558662  1.0241         -168.3317674 0.83552E-01     -168.4153195   1.588   1.416   2.715  13.999
        *NEW* (Placed in 8)                                     Known (#6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 path> golden section + pushoff, energy, delta, step:     -171.045123834523       -0.167631173833257        0.199689437999062    
 Plus  side of path:                      44 steps. Energy=    -173.2523784       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.912306285750       -0.348136250599680E-01   -0.166873708012877    
 Minus side of path:                      38 steps. Energy=    -170.9568946       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.2523784  2.3749         -170.8774927 0.79402E-01     -170.9568946   1.121   1.090   7.776   4.887
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8.9995    
 decide> The unconnected minima in the chain and their distances are:
     9        2.00     4     5        0.49     3 
 

 tryconnect> 60-iteration DNEB run for minima 4_U and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.7620000000003770E-003
 Double-ended search iterations= 60 RMS= 0.4606 Dev= 9.63% S= 3.44 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.90793003314894     

 >>>>>  Path run for ts 6 ...
 path> golden section + pushoff, energy, delta, step:     -168.970267056400       -0.623370232508478E-01    0.199689437999062    
 Plus  side of path:                     123 steps. Energy=    -170.9924926       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.949777386689       -0.418473535401347E-01   -0.199689437999062    
 Minus side of path:                      88 steps. Energy=    -169.3044657       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9924926  2.0846         -168.9079300 0.39654         -169.3044657   2.469   1.924   2.036  18.662
        Known (#7)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 3_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7370000000003216E-003
 Double-ended search iterations= 40 RMS= 0.0035 Dev= 0.58% S= 0.49 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -169.26553265375244     

 >>>>>  Path run for ts 7 ...
 path> golden section + pushoff, energy, delta, step:     -169.266606366347       -0.107371259448996E-02    0.695781452362175E-01
 Plus  side of path:                      56 steps. Energy=    -169.2669205       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.294233855151       -0.287012013988885E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -169.4031028       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2669205 0.13878E-02     -169.2655327 0.13757         -169.4031028   0.487   0.485   3.824   9.938
        Known (#5)                                              Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     5.4351    
 decide> The unconnected minima in the chain and their distances are:
     9        1.26     7    10        0.64     4 
 

 tryconnect> 40-iteration DNEB run for minima 7_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.1449999999996194E-003
 Double-ended search iterations= 40 RMS= 0.0434 Dev= 6.21% S= 1.86 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -170.44897004421583     

 >>>>>  Path run for ts 8 ...
 path> golden section + pushoff, energy, delta, step:     -170.496603826603       -0.476337823871518E-01    0.147597471259659    
 Plus  side of path:                      48 steps. Energy=    -170.5962708       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.590527190552       -0.141557146336339       -0.199689437999062    
 Minus side of path:                      65 steps. Energy=    -172.8777364       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5962708 0.14730         -170.4489700  2.4288         -172.8777364   1.648   1.566  30.520   1.245
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 4_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6270000000000451E-003
 Double-ended search iterations= 40 RMS= 0.0078 Dev= 1.25% S= 0.68 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -169.17580507595594     

 >>>>>  Path run for ts 9 ...
 path> golden section + pushoff, energy, delta, step:     -169.211318557833       -0.355134818769329E-01    0.186296572253602    
 Plus  side of path:                      79 steps. Energy=    -169.3044657       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.193107180002       -0.173021040464221E-01   -0.133820729751651    
 Minus side of path:                      69 steps. Energy=    -169.2052539       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3044657 0.12866         -169.1758051 0.29449E-01     -169.2052539   0.675   0.644   4.920   7.723
        Known (#10)                                             Known (#4)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4.0965    
 decide> The unconnected minima in the chain and their distances are:
     9        1.41     6 
 

 tryconnect> 40-iteration DNEB run for minima 6_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.7860000000000653E-003
 Double-ended search iterations= 40 RMS= 0.0381 Dev= 7.00% S= 1.72 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.33176742432144     
 isnewts> transition state is the same as number        4 energy=     -168.3317674243
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     5.4539    
 decide> The unconnected minima in the chain and their distances are:
     9        1.70     8 
 

 tryconnect> 60-iteration DNEB run for minima 8_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.7169999999999703E-003
 Double-ended search iterations= 60 RMS= 0.0752 Dev= 5.98% S= 2.50 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.84778786331751     

 >>>>>  Path run for ts 10 ...
 path> golden section + pushoff, energy, delta, step:     -170.928308323482       -0.805204601648768E-01    0.189548819753617    
 Plus  side of path:                      50 steps. Energy=    -170.9566968       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.983497601052       -0.135709737734601       -0.199689437999062    
 Minus side of path:                      59 steps. Energy=    -173.2523784       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9566968 0.10891         -170.8477879  2.4046         -173.2523784   1.147   1.108   6.974   5.449
        *NEW* (Placed in 13)                                    Known (#2)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4.7831    
 decide> The unconnected minima in the chain and their distances are:
    13        1.57     7 
 

 tryconnect> 60-iteration DNEB run for minima 7_S and 13_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    5.3689999999999571E-003
 Double-ended search iterations= 60 RMS= 0.0378 Dev= 11.45% S= 2.07 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.83354356554483     

 >>>>>  Path run for ts 11 ...
 path> golden section + pushoff, energy, delta, step:     -168.950194351187       -0.116650785641781        0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -170.9566968       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.904677477013       -0.711339114684222E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -170.9924926       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9566968  2.1232         -168.8335436  2.1589         -170.9924926   2.062   1.567  10.898   3.487
        Known (#13)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -173.9284266  4.5665        -169.3619460 0.41157E-01    -169.4031028   1.367   1.263   4.329   8.779
   7     -169.4031028 0.13757        -169.2655327 0.13878E-02    -169.2669205   0.487   0.485   3.824   9.938
   2     -169.2669205 0.50781        -168.7591078 0.44615        -169.2052539   1.991   1.527   2.180  17.429
   9     -169.2052539 0.29449E-01    -169.1758051 0.12866        -169.3044657   0.675   0.644   4.920   7.723
   6     -169.3044657 0.39654        -168.9079300  2.0846        -170.9924926   2.469   1.924   2.036  18.662
  11     -170.9924926  2.1589        -168.8335436  2.1232        -170.9566968   2.062   1.567  10.898   3.487
  10     -170.9566968 0.10891        -170.8477879  2.4046        -173.2523784   1.147   1.108   6.974   5.449

 Number of TS in the path       =      7
 Number of cycles               =      6
 WARNING - zero weight path already exists in DIJKSTRA
 bestpath> Shortest path in Dijkstra has      7 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 

 Elapsed time=                                 5.43
 OPTIM> # of energy calls=                        528 time=           0.00 %=  0.1
 OPTIM> # of energy+gradient calls=            226807 time=           2.39 %= 44.1
 OPTIM> # of energy+gradient+Hessian calls=        21 time=           0.00 %=  0.0
