
 OPTIM version , 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> OPTIM is running on host name
maria
 getparams> Number of atoms (or variables)  determined as     38
 getparams> Number of optimisation degrees of freedom    114
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.06000
 keyword> Maximum number of secondary sets in perm.allow file=  5
 keyword> Number of groups of permutable atoms=     1
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 60000
         maximum tangent space steps=  20 or  200 when overlap is better than     0.999900
 fetchz> Initial maximum for EF uphill step=     0.10000000
 fetchz> Maximum value for maximum allowed EF uphill steps=     0.30000000
 fetchz> Minimum value for maximum allowed EF uphill steps=     0.01000000
 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

 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> Pathways will be calculated saving    100 frames on each side
 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> 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=     0.0200
 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 +/-     0.2000000000E-01
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -173.9284266     RMS force=    0.6025238792E-08
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.7462744089E-08
 KeyConnect> Maximum cycles = 1000, maximum images = 10
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 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 21 images and 400 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=     23.303    
 decide> The unconnected minima in the chain and their distances are:
     2        3.15     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 400-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.1000000000E-02 for first run
 nebbfgs> Final DNEB force constant      10.03005991    
 Time to go through NEB:   0.95737899999999998     
 Double-ended search iterations= 400 RMS= 0.5285 Dev= 55.32% S= 13.00 time= 0.96
 Following    4 images are candidates for TS:    5   10   13   17  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3372056540E-05   -0.3092696915E-05
 Converged to TS (number of iterations):          4
 bfgsts> +/- energy changes for displacement along the eigenvector are:     0.4247631296E-06   -0.1010396102E-04
 bfgsts> WARNING *** energy rises for + displacement along the eigenvector
 Converged to TS (number of iterations):          5
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1087134734E-05   -0.1164815018E-05
 Converged to TS (number of iterations):          6
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2741328274E-05   -0.6767594238E-04
 Converged to TS (number of iterations):          3
 DNEB run yielded 4 true transition state(s) time=      0.10
 Energies:
  -170.27600220187134     
  -168.04153466248113     
  -168.07366388190749     
  -171.02487298006167     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

 >>>>>  Path run for ts 1 ...
 path> golden section + pushoff, energy, delta, step:     -170.277255442678       -0.125324080653400E-02    0.196555814628863E-01
 Plus  side of path:                      65 steps. Energy=    -170.7790343       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.277219197155       -0.121699528372687E-02   -0.196555814628863E-01
 Minus side of path:                     142 steps. Energy=    -173.9284266       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7790343 0.50303         -170.2760022  3.6524         -173.9284266   2.815   1.486   1.322  28.737
        *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:     -168.042621846644       -0.108718416299780E-02    0.196555814628863E-01
 Plus  side of path:                     109 steps. Energy=    -169.2150674       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.042582734195       -0.104807171356924E-02   -0.196555814628863E-01
 Minus side of path:                     119 steps. Energy=    -168.3148916       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2150674  1.1735         -168.0415347 0.27336         -168.3148916   2.318   1.403   3.381  11.239
        *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:     -168.074084536212       -0.420654304974732E-03    0.196555814628863E-01
 Plus  side of path:                     265 steps. Energy=    -172.9586334       time=       0.05
 path> golden section - pushoff, energy, delta, step:     -168.074102152417       -0.438270509505401E-03   -0.196555814628863E-01
 Minus side of path:                     162 steps. Energy=    -170.1675176       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.9586334  4.8850         -168.0736639  2.0939         -170.1675176   7.394   2.484   2.712  14.010
        *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:     -171.028994689156       -0.412170909410747E-02    0.196555814628863E-01
 Plus  side of path:                      95 steps. Energy=    -173.2523784       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.028994516223       -0.412153616088062E-02   -0.196555814628863E-01
 Minus side of path:                      95 steps. Energy=    -172.9586334       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.2523784  2.2275         -171.0248730  1.9338         -172.9586334   2.823   1.516   1.466  25.921
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     9.4871    
 decide> The unconnected minima in the chain and their distances are:
     7        2.25     3 
 

 tryconnect> 80-iteration DNEB run for minima 3_S and 7_F using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.9865999999999948E-002
 Double-ended search iterations= 80 RMS= 0.0975 Dev= 12.68% S= 4.30 time= 0.03
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3997987648E-05   -0.1760807038E-06
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -169.21147313012770     

 >>>>>  Path run for ts 5 ...
 path> golden section + pushoff, energy, delta, step:     -169.212029953427       -0.556823299774578E-03    0.196555814628863E-01
 Plus  side of path:                     152 steps. Energy=    -170.0453234       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.212035341994       -0.562211866650841E-03   -0.196555814628863E-01
 Minus side of path:                      79 steps. Energy=    -169.6027122       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0453234 0.83385         -169.2114731 0.39124         -169.6027122   2.622   1.388   1.404  27.062
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     12.442    
 decide> The unconnected minima in the chain and their distances are:
     7        1.97     4     5        1.67     3 
 

 tryconnect> 60-iteration DNEB run for minima 4_U and 7_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    9.1049999999999187E-003
 Double-ended search iterations= 60 RMS= 0.3263 Dev= 11.43% S= 4.17 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.4147249768E-05   -0.3897440308E-05
 Converged to TS (number of iterations):         15
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.6987337997E-06   -0.7210001911E-06
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.19
 Energies:
  -170.85766188691372     
  -169.89031690198408     

 >>>>>  Path run for ts 6 ...
 path> golden section + pushoff, energy, delta, step:     -170.859173335511       -0.151144859697183E-02    0.196555814628863E-01
 Plus  side of path:                     110 steps. Energy=    -172.8777364       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -170.859221680595       -0.155979368108206E-02   -0.196555814628863E-01
 Minus side of path:                      71 steps. Energy=    -171.7734131       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  2.0201         -170.8576619 0.91575         -171.7734131   2.285   1.506  12.633   3.008
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 path> golden section + pushoff, energy, delta, step:     -169.890585592544       -0.268690559749984E-03    0.196555814628863E-01
 Plus  side of path:                      97 steps. Energy=    -171.8862195       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.890586081155       -0.269179170885536E-03   -0.196555814628863E-01
 Minus side of path:                     117 steps. Energy=    -171.0265064       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.8862195  1.9959         -169.8903169  1.1362         -171.0265064   2.660   1.796   7.059   5.383
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 3_S and 5_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0888000000000009E-002
 Double-ended search iterations= 60 RMS= 0.0580 Dev= 2.58% S= 2.65 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1649259957E-05   -0.1720857853E-05
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.22742494796438     

 >>>>>  Path run for ts 8 ...
 path> golden section + pushoff, energy, delta, step:     -168.228058709115       -0.633761151107137E-03    0.196555814628863E-01
 Plus  side of path:                      82 steps. Energy=    -168.3148916       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.228077031508       -0.652083543712934E-03   -0.196555814628863E-01
 Minus side of path:                     122 steps. Energy=    -169.3044583       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3148916 0.87467E-01     -168.2274249  1.0770         -169.3044583   1.979   1.329   3.015  12.602
        Known (#5)                                              *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     12.805    
 decide> The unconnected minima in the chain and their distances are:
     7        2.55     1 
 

 tryconnect> 100-iteration DNEB run for minima 1_S and 7_F using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    3.1541999999999959E-002
 Double-ended search iterations= 100 RMS= 0.1246 Dev= 8.79% S= 4.79 time= 0.03
 Following    1 images are candidates for TS:    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2604091634E-05   -0.2645708037E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.94867840800430     

 >>>>>  Path run for ts 9 ...
 path> golden section + pushoff, energy, delta, step:     -168.949709878660       -0.103147065550502E-02    0.196555814628863E-01
 Plus  side of path:                     165 steps. Energy=    -170.6197794       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -168.949651717449       -0.973309444333381E-03   -0.196555814628863E-01
 Minus side of path:                      91 steps. Energy=    -169.0198783       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.6197794  1.6711         -168.9486784 0.71200E-01     -169.0198783   3.181   1.799   1.597  23.794
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     10.965    
 decide> The unconnected minima in the chain and their distances are:
     7        1.62    16    16        1.78     1 
 

 tryconnect> 60-iteration DNEB run for minima 7_F and 16_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.2589999999999879E-002
 Double-ended search iterations= 60 RMS= 0.0788 Dev= 2.82% S= 3.05 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3899083765E-05   -0.1716541504E-05
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -170.70991910844853     

 >>>>>  Path run for ts 10 ...
 path> golden section + pushoff, energy, delta, step:     -170.710952690183       -0.103358173464585E-02    0.196555814628863E-01
 Plus  side of path:                      60 steps. Energy=    -170.9755722       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.710938346783       -0.101923833415185E-02   -0.196555814628863E-01
 Minus side of path:                      84 steps. Energy=    -171.8862195       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9755722 0.26565         -170.7099191  1.1763         -171.8862195   1.389   1.042  32.122   1.183
        *NEW* (Placed in 17)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 1_S and 16_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0602000000000000E-002
 Double-ended search iterations= 60 RMS= 0.0533 Dev= 13.86% S= 2.70 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:     0.3764625944E-08   -0.6119394698E-05
 bfgsts> WARNING *** energy rises for + displacement along the eigenvector
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -169.21147313012796     
 isnewts> transition state is the same as number        5 energy=     -169.2114731301
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     12.177    
 decide> The unconnected minima in the chain and their distances are:
     7        1.32    12    17        0.72    15    16        1.86     3 
 

 tryconnect> 40-iteration DNEB run for minima 7_F and 12_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.6829999999999927E-003
 Double-ended search iterations= 40 RMS= 0.0292 Dev= 4.31% S= 1.55 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2412748302E-05   -0.2007530895E-05
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -170.13236750239514     

 >>>>>  Path run for ts 11 ...
 path> golden section + pushoff, energy, delta, step:     -170.133230999833       -0.863497437421756E-03    0.196555814628863E-01
 Plus  side of path:                     128 steps. Energy=    -171.8862195       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -170.133178087112       -0.810584717214624E-03   -0.196555814628863E-01
 Minus side of path:                      67 steps. Energy=    -170.1675176       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.8862195  1.7539         -170.1323675 0.35150E-01     -170.1675176   2.311   1.316   7.169   5.300
        Known (#12)                                             Known (#7)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 15_U and 17_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.4070000000000498E-003
 Double-ended search iterations= 40 RMS= 0.1887 Dev= 30.81% S= 1.77 time= 0.00
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1224791930E-05   -0.4740248158E-05
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -170.70991910844816     
 isnewts> transition state is the same as number       10 energy=     -170.7099191084
 tryconnect> Will not repeat search for TS      1 same as TS     10

 tryconnect> 60-iteration DNEB run for minima 3_S and 16_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.0121999999999964E-002
 Double-ended search iterations= 60 RMS= 0.0786 Dev= 2.34% S= 3.50 time= 0.01
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3188371778E-05   -0.3273498294E-05
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -170.27600220187139     
 isnewts> transition state is the same as number        1 energy=     -170.2760022019
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     10.551    
 decide> The unconnected minima in the chain and their distances are:
    12        0.78    15    16        1.20     9     9        1.62     3 
 

 tryconnect> 40-iteration DNEB run for minima 12_F and 15_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.1299999999999670E-003
 Double-ended search iterations= 40 RMS= 0.0099 Dev= 1.15% S= 0.84 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2226267071E-05   -0.2270511942E-05
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.61115696085099     

 >>>>>  Path run for ts 12 ...
 path> golden section + pushoff, energy, delta, step:     -170.611930503644       -0.773542792785520E-03    0.196555814628863E-01
 Plus  side of path:                      45 steps. Energy=    -170.6197794       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.612089131204       -0.932170352768935E-03   -0.196555814628863E-01
 Minus side of path:                      96 steps. Energy=    -171.8862195       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.6197794 0.86225E-02     -170.6111570  1.2751         -171.8862195   1.321   0.787  13.445   2.826
        Known (#15)                                             Known (#12)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 9_U and 16_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.1720000000000645E-003
 Double-ended search iterations= 40 RMS= 0.0264 Dev= 0.77% S= 1.26 time= 0.00
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1430124968E-05   -0.1503888342E-05
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -169.21147313012810     
 isnewts> transition state is the same as number        5 energy=     -169.2114731301
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 60-iteration DNEB run for minima 3_S and 9_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1019000000000112E-002
 Double-ended search iterations= 60 RMS= 0.0463 Dev= 5.30% S= 2.21 time= 0.01
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3375439434E-05   -0.3323494241E-05
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.60245716454392     

 >>>>>  Path run for ts 13 ...
 path> golden section + pushoff, energy, delta, step:     -168.603751538470       -0.129437392592990E-02    0.196555814628863E-01
 Plus  side of path:                     130 steps. Energy=    -169.6027122       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.603745813314       -0.128864876958801E-02   -0.196555814628863E-01
 Minus side of path:                     133 steps. Energy=    -170.7790343       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6027122  1.0003         -168.6024572  2.1766         -170.7790343   3.977   1.854   1.830  20.762
        Known (#9)                                              Known (#3)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     6.6410    
 decide> The unconnected minima in the chain and their distances are:
    16        1.20     9 
 

 tryconnect> 80-iteration DNEB run for minima 9_S and 16_F using 4 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.6117999999999633E-002
 Double-ended search iterations= 80 RMS= 0.0141 Dev= 5.50% S= 1.35 time= 0.02
 Following    1 images are candidates for TS:    4  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1746298040E-05   -0.1750341283E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.96536185822382     

 >>>>>  Path run for ts 14 ...
 path> golden section + pushoff, energy, delta, step:     -168.966030201493       -0.668343269154548E-03    0.196555814628863E-01
 Plus  side of path:                      79 steps. Energy=    -169.0222995       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.966024712169       -0.662853945470943E-03   -0.196555814628863E-01
 Minus side of path:                     161 steps. Energy=    -170.0453234       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0222995 0.56938E-01     -168.9653619  1.0800         -170.0453234   2.715   1.640   1.973  19.259
        *NEW* (Placed in 18)                                    Known (#8)
 addnewmin> *** WARNING *** Distance between minima     0.202097 is less than tolerance but difference is outside tolerance
 addnewmin> Energies are     -169.0198783        -169.0222995    
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1.2240    
 decide> The unconnected minima in the chain and their distances are:
    16        0.20    18 
 

 tryconnect> 40-iteration DNEB run for minima 16_F and 18_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8626087844    
 Time to go through NEB:    2.6410000000001155E-003
 Double-ended search iterations= 25 RMS= 0.0009 Dev= 0.08% S= 0.20 time= 0.00
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.4655711621E-06   -0.3569687124E-07
 Converged to TS (number of iterations):          2
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -169.01959566564952     

 >>>>>  Path run for ts 15 ...
 path> golden section + pushoff, energy, delta, step:     -169.019675096329       -0.794306795910416E-04    0.196555814628863E-01
 Plus  side of path:                      65 steps. Energy=    -169.0222995       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.019656118085       -0.604524355480862E-04   -0.196555814628863E-01
 Minus side of path:                      62 steps. Energy=    -169.0198783       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0222995 0.27039E-02     -169.0195957 0.28262E-03     -169.0198783   0.256   0.202   2.154  17.645
        Known (#18)                                             Known (#16)
 ido> Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -173.9284266   3.6524        -170.2760022  0.50303        -170.7790343   1.486   1.486   1.322  28.737
  13     -170.7790343   2.1766        -168.6024572   1.0003        -169.6027122   1.854   1.854   1.830  20.762
   5     -169.6027122  0.39124        -169.2114731  0.83385        -170.0453234   1.388   1.388   1.404  27.062
  14     -170.0453234   1.0800        -168.9653619  0.56938E-01    -169.0222995   1.640   1.640   1.973  19.259
  15     -169.0222995  0.27039E-02    -169.0195957  0.28262E-03    -169.0198783   0.202   0.202   2.154  17.645
   9     -169.0198783  0.71200E-01    -168.9486784   1.6711        -170.6197794   1.799   1.799   1.597  23.794
  12     -170.6197794  0.86225E-02    -170.6111570   1.2751        -171.8862195   0.787   0.787  13.445   2.826
  11     -171.8862195   1.7539        -170.1323675  0.35150E-01    -170.1675176   1.316   1.316   7.169   5.300
   3     -170.1675176   2.0939        -168.0736639   4.8850        -172.9586334   2.484   2.484   2.712  14.010
   4     -172.9586334   1.9338        -171.0248730   2.2275        -173.2523784   1.516   1.516   1.466  25.921

 Number of TS in the path       =     10
 Number of cycles               =      9
 bestpathdijkstra> zero weight path exists 
 bestpath> Shortest path in Dijkstra has     10 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 

 Elapsed time=                                 3.94
 OPTIM> # of energy calls=                        420 time=           0.01 %=  0.2
 OPTIM> # of energy+gradient calls=             41536 time=           1.69 %= 42.9
 OPTIM> # of energy+gradient+Hessian calls=        30 time=           0.02 %=  0.4
