
 OPTIM version 24528, 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     31
 keywords> Multiple jobs will be run, reading additional starting coordinates from file min1.xyz
 keywords>                            reading additional finish coordinates from file min2.xyz
 keyword> Distance tolerance for distinguising atoms in the same orbit=        0.00100
 keyword> Number of groups of permutable atoms=     1
 fetchz> LBFGS minimization, maximum steps=    5000

 fetchz> Coordinates of second point read from file finish
 fetchz>   93 Cartesian coordinates will be optimised for   31 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> 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=  5000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-09
 fetchz> Number of updates in LBFGS=       10
 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> Maximum step size in LBFGS energy minimization=     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


 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19595         1.35459         1.53882        39.12083        44.44126        50.33620
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -132.6588434     RMS force=    0.8258083323E-06
 OPTIM> Final energy  =    -132.6189568     RMS force=    0.9070191769E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 50 images and 500 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.7446    
 decide> The unconnected minima in the chain and their distances are:
     2        2.74     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 50 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      57.91816136    
 Double-ended search iterations= 500 RMS= 0.3844 Dev= 10.29% S= 7.24 time= 0.75
 Following    5 images are candidates for TS:   12   19   23   29   43  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          9
 DNEB run yielded 5 true transition state(s) time=   0.14
 isnewts> transition state is the same as number        2 energy=     -130.0955911400
 tryconnect> Try the path again for ts      4 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     172 steps. Energy=    -132.4160121       time=       0.05
 Minus side of path:                     111 steps. Energy=    -131.0520326       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.4160121  1.5947         -130.8212929 0.23074         -131.0520326   3.927   1.670   2.659  11.657
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     124 steps. Energy=    -130.6223652       time=       0.04
 Minus side of path:                     168 steps. Energy=    -131.0520326       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.6223652 0.52677         -130.0955911 0.95644         -131.0520326   3.354   1.269   5.880   5.272
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     126 steps. Energy=    -130.6223652       time=       0.04
 Minus side of path:                      93 steps. Energy=    -130.6268524       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.6223652 0.11671E-01     -130.6106945 0.16158E-01     -130.6268524   0.698   0.518   2.629  11.791
        Known (#5)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     127 steps. Energy=    -130.6223652       time=       0.04
 Minus side of path:                     179 steps. Energy=    -131.0520326       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.6223652 0.52677         -130.0955911 0.95644         -131.0520326   3.613   1.269   5.936   5.222
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     136 steps. Energy=    -132.6189568       time=       0.04
 Minus side of path:                     180 steps. Energy=    -131.9050885       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.6189568  1.1873         -131.4316824 0.47341         -131.9050885   4.118   1.580   3.215   9.641
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2.4115    
 decide> The unconnected minima in the chain and their distances are:
     7        2.41     1 
 

 tryconnect> 600-iteration DNEB run for minima 1_S and 7_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 174 RMS= 0.0247 Dev= 9.75% S= 5.65 time= 0.16
 Following    5 images are candidates for TS:    1    7   13   19   28  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 5 true transition state(s) time=   0.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                      97 steps. Energy=    -132.6588434       time=       0.03
 Minus side of path:                     108 steps. Energy=    -133.1046204       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.6588434 0.64611E-01     -132.5942327 0.51039         -133.1046204   1.716   0.990   4.999   6.201
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     125 steps. Energy=    -133.1046204       time=       0.04
 Minus side of path:                     157 steps. Energy=    -133.1046204       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.1046204  1.3973         -131.7073299  1.3973         -133.1046204   4.641   1.423  14.035   2.209
        Known (#8)                                              Known (#8)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     167 steps. Energy=    -133.1046204       time=       0.05
 Minus side of path:                     127 steps. Energy=    -132.0502943       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.1046204  1.3410         -131.7636660 0.28663         -132.0502943   3.923   1.501   2.754  11.255
        Known (#8)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     114 steps. Energy=    -132.2184027       time=       0.04
 Minus side of path:                     137 steps. Energy=    -132.0819220       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.2184027 0.39441         -131.8239939 0.25793         -132.0819220   2.433   1.235   1.416  21.893
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     109 steps. Energy=    -132.2184027       time=       0.04
 Minus side of path:                     158 steps. Energy=    -131.9050885       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.2184027 0.58073         -131.6376685 0.26742         -131.9050885   1.906   1.073   2.669  11.614
        Known (#10)                                             Known (#7)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.65121    
 decide> The unconnected minima in the chain and their distances are:
    11        0.65     9 
 

 tryconnect> 260-iteration DNEB run for minima 9_S and 11_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 21 RMS= 0.0210 Dev= 5.19% S= 0.74 time= 0.01
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     105 steps. Energy=    -132.0502943       time=       0.04
 Minus side of path:                      97 steps. Energy=    -132.0819220       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.0502943 0.47136E-01     -132.0031584 0.78764E-01     -132.0819220   1.130   0.651   3.792   8.176
        Known (#9)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -132.6588434 0.64611E-01    -132.5942327 0.51039        -133.1046204   1.716   0.990   4.999   6.201
   8     -133.1046204  1.3410        -131.7636660 0.28663        -132.0502943   3.923   1.501   2.754  11.255
  11     -132.0502943 0.47136E-01    -132.0031584 0.78764E-01    -132.0819220   1.130   0.651   3.792   8.176
   9     -132.0819220 0.25793        -131.8239939 0.39441        -132.2184027   2.433   1.235   1.416  21.893
  10     -132.2184027 0.58073        -131.6376685 0.26742        -131.9050885   1.906   1.073   2.669  11.614
   5     -131.9050885 0.47341        -131.4316824  1.1873        -132.6189568   4.118   1.580   3.215   9.641

 Number of TS in the path       =      6
 Number of cycles               =      3
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19595         1.35459         1.53882        39.12083        44.44126        50.33620
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -132.6588434     RMS force=    0.8258083325E-06
 OPTIM> Final energy  =    -132.6189568     RMS force=    0.9070191769E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.1318784602E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 13 images and 260 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.7446    
 decide> The unconnected minima in the chain and their distances are:
     2        2.74     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 260-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 260 RMS= 0.1842 Dev= 9.05% S= 6.49 time= 0.10
 Following    3 images are candidates for TS:    5    8   12  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         10
 DNEB run yielded 3 true transition state(s) time=   0.09

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     117 steps. Energy=    -130.6223652       time=       0.04
 Minus side of path:                     164 steps. Energy=    -131.0520326       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.6223652 0.52677         -130.0955911 0.95644         -131.0520326   3.350   1.269   5.909   5.246
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     125 steps. Energy=    -131.0520326       time=       0.04
 Minus side of path:                      96 steps. Energy=    -131.2138409       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.0520326 0.22038         -130.8316514 0.38219         -131.2138409   2.331   1.152   3.378   9.177
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     136 steps. Energy=    -132.6189568       time=       0.04
 Minus side of path:                     184 steps. Energy=    -131.9050885       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.6189568  1.1873         -131.4316824 0.47341         -131.9050885   4.071   1.580   3.215   9.641
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2.4115    
 decide> The unconnected minima in the chain and their distances are:
     6        2.41     1 
 

 tryconnect> 600-iteration DNEB run for minima 1_S and 6_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 148 RMS= 0.0249 Dev= 9.20% S= 5.56 time= 0.13
 Following    5 images are candidates for TS:    1    7   13   19   28  
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 5 true transition state(s) time=   0.08

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                      99 steps. Energy=    -132.6588434       time=       0.03
 Minus side of path:                     116 steps. Energy=    -133.1046204       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.6588434 0.64611E-01     -132.5942327 0.51039         -133.1046204   1.862   0.990   4.996   6.205
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     127 steps. Energy=    -133.1046204       time=       0.04
 Minus side of path:                     149 steps. Energy=    -133.1046204       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.1046204  1.3973         -131.7073299  1.3973         -133.1046204   4.565   1.423  14.035   2.209
        Known (#7)                                              Known (#7)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     159 steps. Energy=    -133.1046204       time=       0.05
 Minus side of path:                     126 steps. Energy=    -132.0502943       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.1046204  1.3410         -131.7636660 0.28663         -132.0502943   3.810   1.501   2.753  11.259
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     114 steps. Energy=    -132.2184027       time=       0.04
 Minus side of path:                     131 steps. Energy=    -132.0819220       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.2184027 0.39441         -131.8239939 0.25793         -132.0819220   2.445   1.235   1.416  21.894
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     109 steps. Energy=    -132.2184027       time=       0.04
 Minus side of path:                     158 steps. Energy=    -131.9050885       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.2184027 0.58073         -131.6376685 0.26742         -131.9050885   1.907   1.073   2.669  11.614
        Known (#9)                                              Known (#6)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.65121    
 decide> The unconnected minima in the chain and their distances are:
    10        0.65     8 
 

 tryconnect> 260-iteration DNEB run for minima 8_S and 10_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 21 RMS= 0.0199 Dev= 5.23% S= 0.74 time= 0.01
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     107 steps. Energy=    -132.0502943       time=       0.04
 Minus side of path:                      96 steps. Energy=    -132.0819220       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.0502943 0.47136E-01     -132.0031584 0.78764E-01     -132.0819220   1.130   0.651   3.792   8.176
        Known (#8)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -132.6588434 0.64611E-01    -132.5942327 0.51039        -133.1046204   1.862   0.990   4.996   6.205
   6     -133.1046204  1.3410        -131.7636660 0.28663        -132.0502943   3.810   1.501   2.753  11.259
   9     -132.0502943 0.47136E-01    -132.0031584 0.78764E-01    -132.0819220   1.130   0.651   3.792   8.176
   7     -132.0819220 0.25793        -131.8239939 0.39441        -132.2184027   2.445   1.235   1.416  21.894
   8     -132.2184027 0.58073        -131.6376685 0.26742        -131.9050885   1.907   1.073   2.669  11.614
   3     -131.9050885 0.47341        -131.4316824  1.1873        -132.6189568   4.071   1.580   3.215   9.641

 Number of TS in the path       =      6
 Number of cycles               =      3
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.21708         1.24903         1.60152        37.58906        48.19718        49.46262
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -132.6189568     RMS force=    0.9070191769E-06
 OPTIM> Final energy  =    -131.7904375     RMS force=    0.9082538019E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.1246574897E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 13 images and 260 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.0575    
 decide> The unconnected minima in the chain and their distances are:
     2        2.06     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 260-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 260 RMS= 0.0703 Dev= 6.26% S= 3.61 time= 0.10
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     108 steps. Energy=    -131.4872704       time=       0.04
 Minus side of path:                     130 steps. Energy=    -132.6189568       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4872704  2.0638         -129.4234725  3.1955         -132.6189568   4.986   2.083   3.954   7.840
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.62513    
 decide> The unconnected minima in the chain and their distances are:
     2        0.63     3 
 

 tryconnect> 240-iteration DNEB run for minima 2_F and 3_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 51 RMS= 0.0168 Dev= 1.95% S= 0.80 time= 0.02
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                      77 steps. Energy=    -131.4872704       time=       0.03
 Minus side of path:                     140 steps. Energy=    -131.7904375       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4872704 0.16124E-01     -131.4711463 0.31929         -131.7904375   1.506   0.625   3.733   8.304
        Known (#3)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -132.6189568  3.1955        -129.4234725  2.0638        -131.4872704   4.986   2.083   3.954   7.840
   2     -131.4872704 0.16124E-01    -131.4711463 0.31929        -131.7904375   1.506   0.625   3.733   8.304

 Number of TS in the path       =      2
 Number of cycles               =      2
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.13215         1.33333         1.56821        38.38766        45.14998        53.17298
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -131.7904375     RMS force=    0.9082538019E-06
 OPTIM> Final energy  =    -131.6129430     RMS force=    0.8654598004E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.1073531965E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 12 images and 240 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.7016    
 decide> The unconnected minima in the chain and their distances are:
     2        2.70     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 240-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 240 RMS= 0.6499 Dev= 8.55% S= 6.17 time= 0.09
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         76
 DNEB run yielded 2 true transition state(s) time=   0.38

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     176 steps. Energy=    -131.7904375       time=       0.06
 Minus side of path:                     119 steps. Energy=    -129.1638578       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7904375  2.7355         -129.0549671 0.10889         -129.1638578   4.173   1.386   2.665  11.633
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                      81 steps. Energy=    -130.1085812       time=       0.03
 Minus side of path:                      98 steps. Energy=    -130.8321219       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.1085812  1.2003         -128.9082472  1.9239         -130.8321219   3.729   1.487   1.685  18.398
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2.4579    
 decide> The unconnected minima in the chain and their distances are:
     2        2.46     3 
 

 tryconnect> 600-iteration DNEB run for minima 2_F and 3_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 600 RMS= 0.5659 Dev= 9.05% S= 11.60 time= 0.54
 Following    5 images are candidates for TS:    2    9   18   23   30  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 DNEB run yielded 5 true transition state(s) time=   0.16

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     103 steps. Energy=    -131.6129430       time=       0.03
 Minus side of path:                      93 steps. Energy=    -131.8122040       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6129430 0.12077         -131.4921743 0.32003         -131.8122040   1.328   0.840   3.605   8.599
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     124 steps. Energy=    -131.7034123       time=       0.04
 Minus side of path:                     106 steps. Energy=    -132.6189568       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7034123 0.63333         -131.0700827  1.5489         -132.6189568   3.378   1.450   4.141   7.486
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     221 steps. Energy=    -131.1127047       time=       0.07
 Minus side of path:                     136 steps. Energy=    -130.4668926       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.1127047  2.3748         -128.7379057  1.7290         -130.4668926   8.754   2.201   1.868  16.599
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                      71 steps. Energy=    -133.0609532       time=       0.03
 Minus side of path:                      96 steps. Energy=    -132.2642028       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.0609532  2.9059         -130.1550891  2.1091         -132.2642028   4.514   1.800   8.230   3.767
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     203 steps. Energy=    -131.2165610       time=       0.06
 Minus side of path:                     116 steps. Energy=    -129.1638578       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.2165610  2.1140         -129.1026088 0.61249E-01     -129.1638578   4.203   1.621   2.393  12.952
        *NEW* (Placed in 13)                                    Known (#3)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2.3111    
 decide> The unconnected minima in the chain and their distances are:
     6        2.31    13 
 

 tryconnect> 600-iteration DNEB run for minima 6_F and 13_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 600 RMS= 0.1034 Dev= 14.96% S= 11.01 time= 0.54
 Following    5 images are candidates for TS:    7   12   15   22   27  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 5 true transition state(s) time=   0.11

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                      92 steps. Energy=    -130.7975669       time=       0.03
 Minus side of path:                     166 steps. Energy=    -131.6613238       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.7975669 0.79327         -130.0042925  1.6570         -131.6613238   3.252   1.528   6.019   5.151
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     157 steps. Energy=    -131.6240854       time=       0.05
 Minus side of path:                      84 steps. Energy=    -131.2622736       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6240854 0.36541         -131.2586777 0.35959E-02     -131.2622736   1.757   0.965   3.633   8.532
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     184 steps. Energy=    -131.9050885       time=       0.06
 Minus side of path:                      99 steps. Energy=    -131.9053971       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.9050885 0.53959         -131.3655029 0.53989         -131.9053971   2.776   1.484   4.676   6.629
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     192 steps. Energy=    -131.9050885       time=       0.06
 Minus side of path:                      86 steps. Energy=    -132.3460330       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.9050885  1.0977         -130.8074177  1.5386         -132.3460330   5.277   1.627   2.133  14.534
        Known (#18)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     113 steps. Energy=    -131.5425621       time=       0.04
 Minus side of path:                     183 steps. Energy=    -131.2165610       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.5425621  1.2947         -130.2478282 0.96873         -131.2165610   3.167   1.460  17.492   1.772
        *NEW* (Placed in 21)                                    Known (#13)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 21 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2.3157    
 decide> The unconnected minima in the chain and their distances are:
     6        2.32    21 
 

 tryconnect> 600-iteration DNEB run for minima 6_F and 21_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 600 RMS= 0.2010 Dev= 3.88% S= 7.46 time= 0.53
 Following    3 images are candidates for TS:    9   18   27  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=   0.07
 isnewts> transition state is the same as number        8 energy=     -130.0042924907
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02
 isnewts> transition state is the same as number       10 energy=     -131.3655029075
 tryconnect> Try the path again for ts      2 with pushoff=    0.2000000000E-02
 isnewts> transition state is the same as number       11 energy=     -130.8074177425
 tryconnect> Try the path again for ts      3 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     100 steps. Energy=    -130.7975669       time=       0.03
 Minus side of path:                     166 steps. Energy=    -131.6613238       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.7975669 0.79327         -130.0042925  1.6570         -131.6613238   3.110   1.528   6.045   5.128
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     107 steps. Energy=    -131.9053971       time=       0.04
 Minus side of path:                     192 steps. Energy=    -131.9050885       time=       0.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.9053971 0.53989         -131.3655029 0.53959         -131.9050885   2.993   1.484   4.662   6.649
        Known (#19)                                             Known (#18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     211 steps. Energy=    -131.9050885       time=       0.07
 Minus side of path:                      98 steps. Energy=    -132.3460330       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.9050885  1.0977         -130.8074177  1.5386         -132.3460330   5.094   1.628   2.143  14.462
        Known (#18)                                             Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 21 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2.6019    
 decide> The unconnected minima in the chain and their distances are:
     6        2.60     3 
 

 tryconnect> 600-iteration DNEB run for minima 3_S and 6_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 600 RMS= 0.5095 Dev= 11.53% S= 8.28 time= 0.54
 Following    5 images are candidates for TS:    1    6    9   16   22  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):         30
 Failed to converge to TS (number of iterations):        201
 Converged to TS (number of iterations):         73
 DNEB run yielded 4 true transition state(s) time=   1.29

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                      98 steps. Energy=    -129.1638578       time=       0.03
 Minus side of path:                     104 steps. Energy=    -129.7009057       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.1638578 0.96713E-02     -129.1541865 0.54672         -129.7009057   1.406   0.820   2.209  14.034
        Known (#3)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     109 steps. Energy=    -129.7693276       time=       0.04
 Minus side of path:                      85 steps. Energy=    -130.3114578       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.7693276 0.56489         -129.2044425  1.1070         -130.3114578   2.708   1.295   3.112   9.963
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                      80 steps. Energy=    -132.9017850       time=       0.03
 Minus side of path:                     122 steps. Energy=    -131.1517848       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.9017850  3.0644         -129.8373660  1.3144         -131.1517848   5.184   1.861   2.040  15.196
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     220 steps. Energy=    -132.6749271       time=       0.07
 Minus side of path:                     110 steps. Energy=    -130.7505283       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.6749271  2.5820         -130.0929324 0.65760         -130.7505283   6.556   1.637   4.089   7.581
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 28 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2.6133    
 decide> The unconnected minima in the chain and their distances are:
     2        2.61    21 
 

 tryconnect> 600-iteration DNEB run for minima 2_F and 21_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      205.9380245    
 Double-ended search iterations= 600 RMS= 0.6152 Dev= 1.97% S= 5.12 time= 0.53
 Following    2 images are candidates for TS:    6   18  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=   0.27

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     153 steps. Energy=    -131.6673986       time=       0.05
 Minus side of path:                     129 steps. Energy=    -131.0888271       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6673986  1.6175         -130.0498803  1.0389         -131.0888271   5.556   1.808   2.455  12.630
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     127 steps. Energy=    -131.3719074       time=       0.04
 Minus side of path:                     192 steps. Energy=    -132.6588434       time=       0.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.3719074  1.1338         -130.2381158  2.4207         -132.6588434   6.429   2.685   1.854  16.719
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 32 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2.6565    
 decide> The unconnected minima in the chain and their distances are:
     2        2.66    22 
 

 tryconnect> 600-iteration DNEB run for minima 2_F and 22_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 600 RMS= 0.4243 Dev= 7.80% S= 12.35 time= 0.54
 Following    7 images are candidates for TS:    2    8   11   16   21   23   28  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         38
 DNEB run yielded 7 true transition state(s) time=   0.61

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     110 steps. Energy=    -132.0104631       time=       0.04
 Minus side of path:                     157 steps. Energy=    -132.6588434       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.0104631 0.27091         -131.7395521 0.91929         -132.6588434   2.310   1.062   7.721   4.015
        *NEW* (Placed in 33)                                    Known (#32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     102 steps. Energy=    -131.8788210       time=       0.03
 Minus side of path:                     242 steps. Energy=    -133.1046204       time=       0.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.8788210  1.0971         -130.7817232  2.3229         -133.1046204   6.183   1.649   7.232   4.287
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     147 steps. Energy=    -131.6198018       time=       0.05
 Minus side of path:                     188 steps. Energy=    -130.3988974       time=       0.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6198018  1.2777         -130.3420604 0.56837E-01     -130.3988974   3.085   1.451   3.619   8.566
        *NEW* (Placed in 36)                                    *NEW* (Placed in 37)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     120 steps. Energy=    -132.4397056       time=       0.04
 Minus side of path:                     195 steps. Energy=    -130.8936594       time=       0.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.4397056  2.5535         -129.8861664  1.0075         -130.8936594   6.404   2.003   1.769  17.525
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                      97 steps. Energy=    -132.4397056       time=       0.03
 Minus side of path:                     106 steps. Energy=    -131.1859795       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.4397056  1.7717         -130.6680361 0.51794         -131.1859795   4.056   1.599   3.191   9.716
        Known (#38)                                             *NEW* (Placed in 40)
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     134 steps. Energy=    -131.5944263       time=       0.04
 Minus side of path:                     102 steps. Energy=    -132.4397056       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.5944263  1.5098         -130.0846712  2.3550         -132.4397056   5.637   2.270   2.649  11.703
        *NEW* (Placed in 41)                                    Known (#38)
 Connection established between members of the U set.

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     111 steps. Energy=    -129.1638578       time=       0.04
 Minus side of path:                     251 steps. Energy=    -131.6741763       time=       0.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.1638578 0.98057E-01     -129.0658007  2.6084         -131.6741763   5.680   2.019   1.760  17.613
        Known (#3)                                              *NEW* (Placed in 42)
 Unconnected minimum 42 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 42 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2.2959    
 decide> The unconnected minima in the chain and their distances are:
     2        2.30    42 
 

 tryconnect> 600-iteration DNEB run for minima 2_F and 42_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 554 RMS= 0.0242 Dev= 9.13% S= 8.12 time= 0.49
 Following    5 images are candidates for TS:    3    7   13   22   29  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 5 true transition state(s) time=   0.09

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                      97 steps. Energy=    -131.7425674       time=       0.03
 Minus side of path:                     112 steps. Energy=    -131.6129430       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7425674 0.32347         -131.4190984 0.19384         -131.6129430   1.561   1.014   3.179   9.751
        *NEW* (Placed in 43)                                    Known (#2)
 Unconnected minimum 43 found its way to F set.

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                      93 steps. Energy=    -131.7425674       time=       0.03
 Minus side of path:                     106 steps. Energy=    -131.4270265       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7425674 0.59318         -131.1493905 0.27764         -131.4270265   1.817   1.070   2.629  11.792
        Known (#43)                                             *NEW* (Placed in 44)
 Unconnected minimum 44 found its way to F set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     132 steps. Energy=    -130.8703001       time=       0.04
 Minus side of path:                     115 steps. Energy=    -131.9437114       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.8703001  1.4434         -129.4268805  2.5168         -131.9437114   5.020   1.981   2.361  13.129
        *NEW* (Placed in 45)                                    *NEW* (Placed in 46)
 Connection established between members of the U set.

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                      87 steps. Energy=    -131.2593877       time=       0.03
 Minus side of path:                     131 steps. Energy=    -132.6588434       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.2593877 0.37025         -130.8891412  1.7697         -132.6588434   2.262   1.290   5.382   5.759
        *NEW* (Placed in 47)                                    Known (#32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     144 steps. Energy=    -133.1046204       time=       0.05
 Minus side of path:                     115 steps. Energy=    -131.6741763       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.1046204  1.5926         -131.5120296 0.16215         -131.6741763   3.649   1.474   4.905   6.321
        Known (#35)                                             Known (#42)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 47 minima and 33 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1.9394    
 decide> The unconnected minima in the chain and their distances are:
    44        1.94    13 
 

 tryconnect> 600-iteration DNEB run for minima 13_S and 44_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 324 RMS= 0.0248 Dev= 10.52% S= 3.76 time= 0.29
 Following    4 images are candidates for TS:    4   11   15   23  
 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):          4
 DNEB run yielded 4 true transition state(s) time=   0.06

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     112 steps. Energy=    -131.3017989       time=       0.04
 Minus side of path:                      97 steps. Energy=    -131.4657956       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.3017989 0.12284         -131.1789557 0.28684         -131.4657956   1.452   0.696   2.204  14.068
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                      81 steps. Energy=    -130.8532646       time=       0.03
 Minus side of path:                     108 steps. Energy=    -131.4657956       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.8532646 0.11356         -130.7397054 0.72609         -131.4657956   1.898   1.177   2.879  10.769
        *NEW* (Placed in 50)                                    Known (#49)
 Connection established between members of the U set.

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                      92 steps. Energy=    -130.8532646       time=       0.03
 Minus side of path:                     141 steps. Energy=    -132.2474056       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.8532646 0.34386         -130.5094044  1.7380         -132.2474056   3.512   1.660   2.126  14.579
        Known (#50)                                             *NEW* (Placed in 51)
 Connection established between members of the U set.

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     100 steps. Energy=    -131.4270265       time=       0.03
 Minus side of path:                     152 steps. Energy=    -132.2474056       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4270265 0.49619         -130.9308396  1.3166         -132.2474056   3.407   1.589   2.328  13.314
        Known (#44)                                             Known (#51)
 Unconnected minimum 51 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 51 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=    0.44345    
 decide> The unconnected minima in the chain and their distances are:
    48        0.44    13 
 

 tryconnect> 160-iteration DNEB run for minima 13_S and 48_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 8 RMS= 0.0204 Dev= 0.54% S= 0.45 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=   0.02

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                      88 steps. Energy=    -131.3017989       time=       0.03
 Minus side of path:                     103 steps. Energy=    -131.2165610       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.3017989 0.85292E-01     -131.2165073 0.53693E-04     -131.2165610   0.608   0.443   3.915   7.918
        Known (#48)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -131.7904375  2.7355        -129.0549671 0.10889        -129.1638578   4.173   1.386   2.665  11.633
   7     -129.1638578 0.61249E-01    -129.1026088  2.1140        -131.2165610   4.203   1.621   2.393  12.952
  38     -131.2165610 0.53693E-04    -131.2165073 0.85292E-01    -131.3017989   0.608   0.443   3.915   7.918
  34     -131.3017989 0.12284        -131.1789557 0.28684        -131.4657956   1.452   0.696   2.204  14.068
  35     -131.4657956 0.72609        -130.7397054 0.11356        -130.8532646   1.898   1.177   2.879  10.769
  36     -130.8532646 0.34386        -130.5094044  1.7380        -132.2474056   3.512   1.660   2.126  14.579
  37     -132.2474056  1.3166        -130.9308396 0.49619        -131.4270265   3.407   1.589   2.328  13.314
  30     -131.4270265 0.27764        -131.1493905 0.59318        -131.7425674   1.817   1.070   2.629  11.792
  29     -131.7425674 0.32347        -131.4190984 0.19384        -131.6129430   1.561   1.014   3.179   9.751

 Number of TS in the path       =      9
 Number of cycles               =     10
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.20979         1.31417         1.54935        38.85489        45.80803        49.76028
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -131.6129430     RMS force=    0.8654598004E-06
 OPTIM> Final energy  =    -131.6205743     RMS force=    0.7536823489E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.2207650590E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 8 images and 160 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1.4073    
 decide> The unconnected minima in the chain and their distances are:
     2        1.41     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 160-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 68 RMS= 0.0221 Dev= 4.88% S= 1.71 time= 0.02
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     121 steps. Energy=    -131.6129430       time=       0.04
 Minus side of path:                     141 steps. Energy=    -131.6205743       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6129430  1.4872         -130.1257519  1.4948         -131.6205743   2.620   1.412  21.014   1.475
        Known (#1)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -131.6129430  1.4872        -130.1257519  1.4948        -131.6205743   2.620   1.412  21.014   1.475

 Number of TS in the path       =      1
 Number of cycles               =      1
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.20363         1.26898         1.59103        37.83703        47.43932        50.01531
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -131.6205743     RMS force=    0.7536823489E-06
 OPTIM> Final energy  =    -132.4863505     RMS force=    0.8962571603E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.5867753360E-03
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 8 images and 160 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1.4603    
 decide> The unconnected minima in the chain and their distances are:
     2        1.46     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 160-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 125 RMS= 0.0243 Dev= 3.12% S= 2.16 time= 0.03
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     144 steps. Energy=    -131.6907277       time=       0.05
 Minus side of path:                     111 steps. Energy=    -131.6205743       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6907277 0.23785         -131.4528728 0.16770         -131.6205743   1.454   0.874   5.713   5.426
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1.1318    
 decide> The unconnected minima in the chain and their distances are:
     2        1.13     3 
 

 tryconnect> 440-iteration DNEB run for minima 2_F and 3_S using 22 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 43 RMS= 0.0177 Dev= 8.01% S= 1.41 time= 0.03
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     124 steps. Energy=    -131.6907277       time=       0.04
 Minus side of path:                     116 steps. Energy=    -132.4863505       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6907277 0.11701E-01     -131.6790269 0.80732         -132.4863505   2.173   1.132   6.072   5.105
        Known (#3)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -131.6205743 0.16770        -131.4528728 0.23785        -131.6907277   1.454   0.874   5.713   5.426
   2     -131.6907277 0.11701E-01    -131.6790269 0.80732        -132.4863505   2.173   1.132   6.072   5.105

 Number of TS in the path       =      2
 Number of cycles               =      2
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.19847         1.34773         1.53276        39.27549        44.66765        50.23068
 symmetry> The full molecular point group is C s .
 symmetry> The largest Abelian subgroup of the full molecular point group is C s .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     2
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -132.4863505     RMS force=    0.8962571603E-06
 OPTIM> Final energy  =    -130.2049331     RMS force=    0.9608485347E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.1009503280E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 22 images and 440 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.7874    
 decide> The unconnected minima in the chain and their distances are:
     2        2.79     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 440-iteration DNEB run for minima 1_S and 2_F using 22 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 440 RMS= 0.0595 Dev= 11.25% S= 7.29 time= 0.29
 Following    2 images are candidates for TS:    5   20  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=   0.04

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     137 steps. Energy=    -132.6189568       time=       0.04
 Minus side of path:                     177 steps. Energy=    -131.9050885       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.6189568  1.1873         -131.4316824 0.47341         -131.9050885   4.166   1.580   3.216   9.640
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     147 steps. Energy=    -131.2963517       time=       0.05
 Minus side of path:                     102 steps. Energy=    -130.2049331       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.2963517  1.7309         -129.5654843 0.63945         -130.2049331   4.817   1.597  11.272   2.750
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2.5277    
 decide> The unconnected minima in the chain and their distances are:
     5        2.53     1 
 

 tryconnect> 600-iteration DNEB run for minima 1_S and 5_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 600 RMS= 0.1521 Dev= 10.20% S= 5.35 time= 0.53
 Following    3 images are candidates for TS:    9   18   23  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=   0.06
 isnewts> transition state is the same as number        1 energy=     -131.4316824068
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     211 steps. Energy=    -131.9050885       time=       0.07
 Minus side of path:                     143 steps. Energy=    -132.6189568       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.9050885 0.47341         -131.4316824  1.1873         -132.6189568   3.948   1.580   3.217   9.636
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     124 steps. Energy=    -130.1054422       time=       0.04
 Minus side of path:                     122 steps. Energy=    -131.8788210       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.1054422 0.68995         -129.4154962  2.4633         -131.8788210   3.590   1.452   3.201   9.683
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     108 steps. Energy=    -131.2963517       time=       0.04
 Minus side of path:                     110 steps. Energy=    -130.0987047       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.2963517  1.4052         -129.8911286 0.20758         -130.0987047   2.456   1.381   3.597   8.618
        Known (#5)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1.7497    
 decide> The unconnected minima in the chain and their distances are:
     8        0.26     6     7        1.49     1 
 

 tryconnect> 100-iteration DNEB run for minima 6_U and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 6 RMS= 0.0186 Dev= 0.55% S= 0.26 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                      84 steps. Energy=    -130.0987047       time=       0.03
 Minus side of path:                      95 steps. Energy=    -130.1054422       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.0987047 0.37943E-02     -130.0949104 0.10532E-01     -130.1054422   0.408   0.260   5.016   6.180
        Known (#8)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 580-iteration DNEB run for minima 1_S and 7_F using 29 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 580 RMS= 0.0390 Dev= 9.26% S= 2.70 time= 0.50
 Following    2 images are candidates for TS:   13   22  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=   0.03

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     143 steps. Energy=    -131.4817319       time=       0.05
 Minus side of path:                     100 steps. Energy=    -132.4863505       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4817319 0.19949         -131.2822393  1.2041         -132.4863505   2.359   1.261   8.203   3.779
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     170 steps. Energy=    -131.4817319       time=       0.05
 Minus side of path:                     148 steps. Energy=    -131.8788210       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4817319 0.17705         -131.3046867 0.57413         -131.8788210   3.172   1.109   6.161   5.032
        Known (#9)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -132.4863505  1.2041        -131.2822393 0.19949        -131.4817319   2.359   1.261   8.203   3.779
   8     -131.4817319 0.17705        -131.3046867 0.57413        -131.8788210   3.172   1.109   6.161   5.032
   4     -131.8788210  2.4633        -129.4154962 0.68995        -130.1054422   3.590   1.452   3.201   9.683
   6     -130.1054422 0.10532E-01    -130.0949104 0.37943E-02    -130.0987047   0.408   0.260   5.016   6.180
   5     -130.0987047 0.20758        -129.8911286  1.4052        -131.2963517   2.456   1.381   3.597   8.618
   2     -131.2963517  1.7309        -129.5654843 0.63945        -130.2049331   4.817   1.597  11.272   2.750

 Number of TS in the path       =      6
 Number of cycles               =      3
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.05878         1.25798         1.62209        37.11239        47.85427        56.85765
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -130.2049331     RMS force=    0.9608485347E-06
 OPTIM> Final energy  =    -130.5072829     RMS force=    0.8611648235E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.6674455839E-03
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 29 images and 580 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.1184    
 decide> The unconnected minima in the chain and their distances are:
     2        2.12     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 580-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 490 RMS= 0.0240 Dev= 6.75% S= 6.30 time= 0.42
 Following    3 images are candidates for TS:    4   10   26  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          8
 DNEB run yielded 3 true transition state(s) time=   0.07

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     110 steps. Energy=    -130.2049331       time=       0.04
 Minus side of path:                     104 steps. Energy=    -129.6590235       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.2049331 0.56986         -129.6350710 0.23953E-01     -129.6590235   1.931   0.909   3.459   8.963
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     138 steps. Energy=    -129.6590235       time=       0.05
 Minus side of path:                     127 steps. Energy=    -129.4208754       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.6590235 0.70126         -128.9577600 0.46312         -129.4208754   2.579   1.426   1.856  16.699
        Known (#3)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     121 steps. Energy=    -131.0864681       time=       0.04
 Minus side of path:                     121 steps. Energy=    -132.6522519       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.0864681 0.81268         -130.2737915  2.3785         -132.6522519   4.094   1.561  11.197   2.769
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1.6496    
 decide> The unconnected minima in the chain and their distances are:
     2        1.65     4 
 

 tryconnect> 600-iteration DNEB run for minima 2_F and 4_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 435 RMS= 0.0239 Dev= 4.29% S= 3.83 time= 0.39
 Following    2 images are candidates for TS:    7   29  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=   0.05
 isnewts> transition state is the same as number        3 energy=     -130.2737914938
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     123 steps. Energy=    -131.0864681       time=       0.04
 Minus side of path:                     142 steps. Energy=    -132.6522519       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.0864681 0.81268         -130.2737915  2.3785         -132.6522519   4.046   1.561  11.086   2.796
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     103 steps. Energy=    -129.4208754       time=       0.03
 Minus side of path:                     120 steps. Energy=    -132.6522519       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.4208754 0.69395E-01     -129.3514804  3.3008         -132.6522519   2.840   1.446   3.568   8.687
        Known (#4)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1.2380    
 decide> The unconnected minima in the chain and their distances are:
     2        1.24     5 
 

 tryconnect> 480-iteration DNEB run for minima 2_F and 5_S using 24 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 35 RMS= 0.0194 Dev= 5.65% S= 1.41 time= 0.03
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     102 steps. Energy=    -131.0864681       time=       0.03
 Minus side of path:                     141 steps. Energy=    -130.5072829       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.0864681 0.71771         -130.3687592 0.13852         -130.5072829   2.405   1.238   2.829  10.960
        Known (#5)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -130.2049331 0.56986        -129.6350710 0.23953E-01    -129.6590235   1.931   0.909   3.459   8.963
   2     -129.6590235 0.70126        -128.9577600 0.46312        -129.4208754   2.579   1.426   1.856  16.699
   5     -129.4208754 0.69395E-01    -129.3514804  3.3008        -132.6522519   2.840   1.446   3.568   8.687
   3     -132.6522519  2.3785        -130.2737915 0.81268        -131.0864681   4.094   1.561  11.197   2.769
   6     -131.0864681 0.71771        -130.3687592 0.13852        -130.5072829   2.405   1.238   2.829  10.960

 Number of TS in the path       =      5
 Number of cycles               =      3
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.09996         1.33813         1.56897        38.36885        44.98800        54.72921
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -130.5072829     RMS force=    0.8611648235E-06
 OPTIM> Final energy  =    -130.2877311     RMS force=    0.8823554212E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.1505733781E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 24 images and 480 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.7624    
 decide> The unconnected minima in the chain and their distances are:
     2        2.76     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 480-iteration DNEB run for minima 1_S and 2_F using 24 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 480 RMS= 1.7846 Dev= 10.53% S= 7.20 time= 0.34
 Following    5 images are candidates for TS:    4   12   17   19   23  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):          6
 DNEB run yielded 5 true transition state(s) time=   0.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     109 steps. Energy=    -130.3474377       time=       0.04
 Minus side of path:                     118 steps. Energy=    -130.5201474       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.3474377 0.47018E-01     -130.3004199 0.21973         -130.5201474   1.306   0.752   4.396   7.052
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     224 steps. Energy=    -132.6588434       time=       0.07
 Minus side of path:                     137 steps. Energy=    -132.0538170       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.6588434  3.8166         -128.8422469  3.2116         -132.0538170   9.070   2.565   1.543  20.096
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     152 steps. Energy=    -130.0967372       time=       0.05
 Minus side of path:                     122 steps. Energy=    -131.3215059       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.0967372 0.52406         -129.5726761  1.7488         -131.3215059   3.244   1.597   2.891  10.722
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     126 steps. Energy=    -130.8759878       time=       0.04
 Minus side of path:                     121 steps. Energy=    -129.6603694       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.8759878  1.3155         -129.5605017 0.99868E-01     -129.6603694   2.735   1.164   2.911  10.649
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     152 steps. Energy=    -129.6810675       time=       0.05
 Minus side of path:                      66 steps. Energy=    -130.2877311       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.6810675 0.82086         -128.8602113  1.4275         -130.2877311   3.037   1.443   1.637  18.939
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2.5226    
 decide> The unconnected minima in the chain and their distances are:
    11        2.52     1 
 

 tryconnect> 600-iteration DNEB run for minima 1_S and 11_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 600 RMS= 0.0666 Dev= 5.19% S= 5.53 time= 0.53
 Following    3 images are candidates for TS:    4   17   30  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 DNEB run yielded 3 true transition state(s) time=   0.06

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     142 steps. Energy=    -130.5072829       time=       0.05
 Minus side of path:                     108 steps. Energy=    -130.4464971       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5072829 0.36307         -130.1442081 0.30229         -130.4464971   2.066   1.059   5.289   5.861
        Known (#1)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     173 steps. Energy=    -129.2467708       time=       0.06
 Minus side of path:                     160 steps. Energy=    -130.4464971       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.2467708  2.3809         -126.8659113  3.5806         -130.4464971   7.364   2.128   1.766  17.550
        *NEW* (Placed in 13)                                    Known (#12)
 Unconnected minimum 13 found its way to S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     122 steps. Energy=    -129.6810675       time=       0.04
 Minus side of path:                     121 steps. Energy=    -132.4397056       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.6810675 0.21849E-01     -129.6592185  2.7805         -132.4397056   4.103   1.558   1.900  16.320
        Known (#11)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1.7013    
 decide> The unconnected minima in the chain and their distances are:
    11        1.70    13 
 

 tryconnect> 600-iteration DNEB run for minima 11_F and 13_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 600 RMS= 0.1386 Dev= 10.72% S= 3.44 time= 0.53
 Following    3 images are candidates for TS:    2   13   24  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          3
 DNEB run yielded 3 true transition state(s) time=   0.05
 isnewts> transition state is the same as number        8 energy=     -129.6592184622
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     138 steps. Energy=    -129.6810675       time=       0.04
 Minus side of path:                     134 steps. Energy=    -132.4397056       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.6810675 0.21849E-01     -129.6592185  2.7805         -132.4397056   4.000   1.558   1.900  16.312
        Known (#11)                                             Known (#14)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     175 steps. Energy=    -129.3900392       time=       0.06
 Minus side of path:                     183 steps. Energy=    -130.9160943       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.3900392 0.12561         -129.2644283  1.6517         -130.9160943   4.308   1.766   2.610  11.878
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     108 steps. Energy=    -129.2467708       time=       0.04
 Minus side of path:                     124 steps. Energy=    -129.3900392       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.2467708 0.30392         -128.9428515 0.44719         -129.3900392   1.734   1.085   7.486   4.141
        Known (#13)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1.2909    
 decide> The unconnected minima in the chain and their distances are:
    11        1.29    15 
 

 tryconnect> 500-iteration DNEB run for minima 11_F and 15_S using 25 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 500 RMS= 0.0732 Dev= 8.83% S= 2.62 time= 0.37
 Following    2 images are candidates for TS:    2   21  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=   0.04
 isnewts> transition state is the same as number        8 energy=     -129.6592184622
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       10 energy=     -129.2644283140
 tryconnect> Try the path again for ts      2 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     173 steps. Energy=    -130.9160943       time=       0.05
 Minus side of path:                     172 steps. Energy=    -129.3900392       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.9160943  1.6517         -129.2644283 0.12561         -129.3900392   3.907   1.765   2.609  11.880
        Known (#16)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1.3197    
 decide> The unconnected minima in the chain and their distances are:
    11        1.32    16 
 

 tryconnect> 520-iteration DNEB run for minima 11_F and 16_S using 26 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 60 RMS= 0.0227 Dev= 7.15% S= 1.67 time= 0.05
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.14
 isnewts> transition state is the same as number        8 energy=     -129.6592184622
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1.4140    
 decide> The unconnected minima in the chain and their distances are:
    11        1.04    10     9        0.37    16 
 

 tryconnect> 400-iteration DNEB run for minima 10_U and 11_F using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 360 RMS= 0.0249 Dev= 8.60% S= 6.65 time= 0.22
 Following    5 images are candidates for TS:    1    6    8   15   17  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          6
 DNEB run yielded 5 true transition state(s) time=   0.11
 isnewts> transition state is the same as number        4 energy=     -129.5605017122
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     124 steps. Energy=    -130.8759878       time=       0.04
 Minus side of path:                     134 steps. Energy=    -129.6603694       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.8759878  1.3155         -129.5605017 0.99868E-01     -129.6603694   2.394   1.164   2.927  10.593
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     137 steps. Energy=    -130.9393675       time=       0.04
 Minus side of path:                     108 steps. Energy=    -130.9160943       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.9393675 0.32606         -130.6133101 0.30278         -130.9160943   1.839   0.949   8.774   3.533
        *NEW* (Placed in 17)                                    Known (#16)
 Unconnected minimum 17 found its way to S set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     155 steps. Energy=    -130.9393675       time=       0.05
 Minus side of path:                      88 steps. Energy=    -130.9304946       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.9393675 0.47579         -130.4635776 0.46692         -130.9304946   2.367   1.150   2.736  11.330
        Known (#17)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     155 steps. Energy=    -130.5849982       time=       0.05
 Minus side of path:                     110 steps. Energy=    -129.1884377       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5849982  1.7282         -128.8567956 0.33164         -129.1884377   3.045   1.402   2.089  14.836
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                      95 steps. Energy=    -129.1884377       time=       0.03
 Minus side of path:                     159 steps. Energy=    -129.6810675       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.1884377 0.14675         -129.0416877 0.63938         -129.6810675   1.958   1.041   8.429   3.678
        Known (#20)                                             Known (#11)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 9_U and 16_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 9 RMS= 0.0241 Dev= 1.91% S= 0.39 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     103 steps. Energy=    -130.9160943       time=       0.03
 Minus side of path:                      81 steps. Energy=    -130.8759878       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.9160943 0.49994E-01     -130.8660999 0.98879E-02     -130.8759878   0.551   0.375   7.420   4.178
        Known (#16)                                             Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=    0.60977    
 decide> The unconnected minima in the chain and their distances are:
    19        0.61    18 
 

 tryconnect> 240-iteration DNEB run for minima 18_S and 19_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 22 RMS= 0.0245 Dev= 6.68% S= 0.70 time= 0.01
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=   0.01

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                      84 steps. Energy=    -130.5849982       time=       0.03
 Minus side of path:                      87 steps. Energy=    -130.9304946       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5849982 0.54719E-02     -130.5795263 0.35097         -130.9304946   1.033   0.610   2.404  12.894
        Known (#19)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -130.5072829 0.36307        -130.1442081 0.30229        -130.4464971   2.066   1.059   5.289   5.861
   7     -130.4464971  3.5806        -126.8659113  2.3809        -129.2467708   7.364   2.128   1.766  17.550
  11     -129.2467708 0.30392        -128.9428515 0.44719        -129.3900392   1.734   1.085   7.486   4.141
  10     -129.3900392 0.12561        -129.2644283  1.6517        -130.9160943   4.308   1.766   2.610  11.878
  14     -130.9160943 0.30278        -130.6133101 0.32606        -130.9393675   1.839   0.949   8.774   3.533
  15     -130.9393675 0.47579        -130.4635776 0.46692        -130.9304946   2.367   1.150   2.736  11.330
  19     -130.9304946 0.35097        -130.5795263 0.54719E-02    -130.5849982   1.033   0.610   2.404  12.894
  16     -130.5849982  1.7282        -128.8567956 0.33164        -129.1884377   3.045   1.402   2.089  14.836
  17     -129.1884377 0.14675        -129.0416877 0.63938        -129.6810675   1.958   1.041   8.429   3.678
   5     -129.6810675 0.82086        -128.8602113  1.4275        -130.2877311   3.037   1.443   1.637  18.939

 Number of TS in the path       =     10
 Number of cycles               =      7
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.22384         1.34007         1.42331        42.29556        44.92284        49.18917
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -130.2877311     RMS force=    0.8823554212E-06
 OPTIM> Final energy  =    -131.0655336     RMS force=    0.8993628964E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.2423112939E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 12 images and 240 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1.6256    
 decide> The unconnected minima in the chain and their distances are:
     2        1.63     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 240-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 40 RMS= 0.0243 Dev= 1.04% S= 2.08 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                      71 steps. Energy=    -130.2877311       time=       0.02
 Minus side of path:                     108 steps. Energy=    -131.0655336       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.2877311 0.83873         -129.4490003  1.6165         -131.0655336   3.558   1.626   3.320   9.338
        Known (#1)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -130.2877311 0.83873        -129.4490003  1.6165        -131.0655336   3.558   1.626   3.320   9.338

 Number of TS in the path       =      1
 Number of cycles               =      1
 OPTIM> Start coordinates overwritten from file min1.xyz
 OPTIM> Finish coordinates overwritten from file min2.xyz
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        1.27609         1.36772         1.39589        43.12638        44.01471        47.17508
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -131.0655336     RMS force=    0.8993628964E-06
 OPTIM> Final energy  =    -129.8180912     RMS force=    0.7791016134E-06
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
 KeyConnect> Image density = 20.00, iteration density = 20.00
 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 0.025
 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 =     0.1173377674E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 12 images and 240 iterations in the first NEB run
 KeyDecide> Cost function in Dijkstra algorithm is D^1

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2.8224    
 decide> The unconnected minima in the chain and their distances are:
     2        2.82     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 240-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 240 RMS= 0.1440 Dev= 10.43% S= 5.79 time= 0.09
 Following    3 images are candidates for TS:    2    7   11  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=   0.09

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     103 steps. Energy=    -131.0655336       time=       0.03
 Minus side of path:                      89 steps. Energy=    -131.6173265       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.0655336 0.39140         -130.6741338 0.94319         -131.6173265   2.439   1.222   4.340   7.143
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     131 steps. Energy=    -130.4449899       time=       0.04
 Minus side of path:                     104 steps. Energy=    -129.2467602       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.4449899  1.3390         -129.1060140 0.14075         -129.2467602   2.811   1.158   3.250   9.539
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     132 steps. Energy=    -130.5139793       time=       0.04
 Minus side of path:                     148 steps. Energy=    -131.0000717       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5139793  1.4606         -129.0533781  1.9467         -131.0000717   6.796   1.799   1.822  17.011
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2.7275    
 decide> The unconnected minima in the chain and their distances are:
     2        2.73     3 
 

 tryconnect> 600-iteration DNEB run for minima 2_F and 3_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 600 RMS= 0.1343 Dev= 5.95% S= 7.82 time= 0.54
 Following    5 images are candidates for TS:    4    9   17   21   26  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 DNEB run yielded 5 true transition state(s) time=   0.41

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     164 steps. Energy=    -129.6540231       time=       0.05
 Minus side of path:                      90 steps. Energy=    -129.4391973       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.6540231 0.36760         -129.2864201 0.15278         -129.4391973   2.504   0.900   1.954  15.865
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     214 steps. Energy=    -131.9437114       time=       0.07
 Minus side of path:                     120 steps. Energy=    -129.9742006       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.9437114  2.8447         -129.0989944 0.87521         -129.9742006   7.971   2.660   2.012  15.405
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                      80 steps. Energy=    -128.5507566       time=       0.03
 Minus side of path:                     133 steps. Energy=    -130.0296379       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -128.5507566  1.6177         -126.9330765  3.0966         -130.0296379   5.588   1.666   2.023  15.328
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                      64 steps. Energy=    -130.8524363       time=       0.02
 Minus side of path:                      71 steps. Energy=    -128.5507566       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.8524363  2.7608         -128.0916369 0.45912         -128.5507566   2.692   1.245   5.459   5.679
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                      55 steps. Energy=    -130.7751326       time=       0.02
 Minus side of path:                      93 steps. Energy=    -130.4301965       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.7751326 0.93779         -129.8373380 0.59286         -130.4301965   2.064   1.014   2.468  12.562
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 16 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3.1507    
 decide> The unconnected minima in the chain and their distances are:
     2        0.69     8     9        2.47     3 
 

 tryconnect> 260-iteration DNEB run for minima 2_F and 8_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 260 RMS= 0.3974 Dev= 7.31% S= 6.62 time= 0.10
 Following    4 images are candidates for TS:    1    5   10   12  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          5
 DNEB run yielded 4 true transition state(s) time=   0.14

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     235 steps. Energy=    -131.8676062       time=       0.07
 Minus side of path:                      88 steps. Energy=    -129.8180912       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.8676062  2.6035         -129.2640742 0.55402         -129.8180912   5.789   1.690   3.004  10.318
        *NEW* (Placed in 17)                                    Known (#2)
 Unconnected minimum 17 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     194 steps. Energy=    -131.0142225       time=       0.06
 Minus side of path:                      77 steps. Energy=    -130.7005049       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.0142225 0.50508         -130.5091424 0.19136         -130.7005049   1.817   1.189   2.529  12.260
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     153 steps. Energy=    -132.8017573       time=       0.05
 Minus side of path:                     127 steps. Energy=    -130.1474099       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.8017573  3.2313         -129.5705051 0.57690         -130.1474099   4.730   2.090   1.917  16.171
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     101 steps. Energy=    -129.7701469       time=       0.03
 Minus side of path:                      88 steps. Energy=    -129.8180912       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.7701469 0.34720         -129.4229481 0.39514         -129.8180912   1.675   0.807  12.978   2.389
        *NEW* (Placed in 22)                                    Known (#2)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 600-iteration DNEB run for minima 3_S and 9_U using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 600 RMS= 0.1462 Dev= 10.32% S= 9.36 time= 0.53
 Following    6 images are candidates for TS:    1    6    9   20   26   29  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 6 true transition state(s) time=   0.14
 isnewts> transition state is the same as number        4 energy=     -129.2864201269
 tryconnect> Try the path again for ts      6 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                      62 steps. Energy=    -131.6173265       time=       0.02
 Minus side of path:                      67 steps. Energy=    -133.5864219       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6173265 0.88722E-01     -131.5286044  2.0578         -133.5864219   1.915   1.103   8.532   3.633
        Known (#3)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                      69 steps. Energy=    -133.5864219       time=       0.02
 Minus side of path:                     103 steps. Energy=    -132.0842320       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.5864219  1.8112         -131.7751945 0.30904         -132.0842320   2.696   1.342   1.852  16.739
        Known (#23)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to S set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     108 steps. Energy=    -131.1916322       time=       0.04
 Minus side of path:                      94 steps. Energy=    -132.0842320       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.1916322 0.29440         -130.8972274  1.1870         -132.0842320   1.847   1.045   2.251  13.771
        *NEW* (Placed in 25)                                    Known (#24)
 Unconnected minimum 25 found its way to S set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     195 steps. Energy=    -131.5406107       time=       0.06
 Minus side of path:                      97 steps. Energy=    -130.9039852       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.5406107  2.0031         -129.5375342  1.3665         -130.9039852   6.714   1.952   2.882  10.756
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     179 steps. Energy=    -129.6540231       time=       0.06
 Minus side of path:                      90 steps. Energy=    -129.3765273       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.6540231 0.53068         -129.1233403 0.25319         -129.3765273   2.971   1.205   2.046  15.151
        Known (#8)                                              *NEW* (Placed in 28)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     171 steps. Energy=    -129.6540231       time=       0.05
 Minus side of path:                      95 steps. Energy=    -129.4391973       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.6540231 0.36760         -129.2864201 0.15278         -129.4391973   2.398   0.900   1.951  15.888
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 28 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2.4344    
 decide> The unconnected minima in the chain and their distances are:
    22        2.43     1 
 

 tryconnect> 600-iteration DNEB run for minima 1_S and 22_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 600 RMS= 0.2730 Dev= 6.16% S= 9.12 time= 0.54
 Following    5 images are candidates for TS:    5   15   20   24   30  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         13
 DNEB run yielded 5 true transition state(s) time=   0.26

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     231 steps. Energy=    -130.1026081       time=       0.07
 Minus side of path:                     127 steps. Energy=    -130.4343240       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.1026081 0.38286E-01     -130.0643226 0.37000         -130.4343240   2.366   1.180   2.489  12.456
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     111 steps. Energy=    -131.7287439       time=       0.04
 Minus side of path:                     116 steps. Energy=    -131.7895946       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7287439  1.3703         -130.3584093  1.4312         -131.7895946   3.515   1.259   8.910   3.479
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     122 steps. Energy=    -131.0175043       time=       0.04
 Minus side of path:                     109 steps. Energy=    -130.4950525       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.0175043  1.3057         -129.7118315 0.78322         -130.4950525   3.829   1.718   1.829  16.949
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     109 steps. Energy=    -130.4394375       time=       0.04
 Minus side of path:                     170 steps. Energy=    -130.5908565       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.4394375 0.94439         -129.4950434  1.0958         -130.5908565   2.919   1.261   2.172  14.274
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                      98 steps. Energy=    -130.8758183       time=       0.03
 Minus side of path:                     110 steps. Energy=    -130.1474099       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.8758183  1.1137         -129.7620797 0.38533         -130.1474099   3.274   1.409   2.735  11.333
        *NEW* (Placed in 37)                                    Known (#21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 37 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2.4913    
 decide> The unconnected minima in the chain and their distances are:
     2        2.49    24 
 

 tryconnect> 600-iteration DNEB run for minima 2_F and 24_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 600 RMS= 0.3913 Dev= 4.80% S= 4.43 time= 0.54
 Following    2 images are candidates for TS:    4   18  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=   0.20

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                      82 steps. Energy=    -129.8180912       time=       0.03
 Minus side of path:                     143 steps. Energy=    -130.4100536       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.8180912 0.20486         -129.6132324 0.79682         -130.4100536   2.415   0.948   5.517   5.619
        Known (#2)                                              *NEW* (Placed in 38)
 Unconnected minimum 38 found its way to F set.

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     132 steps. Energy=    -131.9661520       time=       0.04
 Minus side of path:                      91 steps. Energy=    -131.5737999       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.9661520 0.44195         -131.5242069 0.49593E-01     -131.5737999   1.277   0.698   4.035   7.683
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 40 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2.4341    
 decide> The unconnected minima in the chain and their distances are:
    38        2.43    24 
 

 tryconnect> 600-iteration DNEB run for minima 24_S and 38_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 600 RMS= 0.0521 Dev= 6.99% S= 5.82 time= 0.53
 Following    4 images are candidates for TS:    2   11   21   27  
 Converged to TS (number of iterations):          4
 Failed to converge to TS (number of iterations):        201
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=   0.84
 isnewts> transition state is the same as number       22 energy=     -129.4950433583
 tryconnect> Try the path again for ts      3 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                      91 steps. Energy=    -132.8632560       time=       0.03
 Minus side of path:                     115 steps. Energy=    -132.2035939       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.8632560 0.87114         -131.9921199 0.21147         -132.2035939   2.747   1.214   7.090   4.372
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     184 steps. Energy=    -130.5166548       time=       0.06
 Minus side of path:                     154 steps. Energy=    -130.5908565       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5166548  1.0603         -129.4564022  1.1345         -130.5908565   5.214   1.815   1.691  18.331
        *NEW* (Placed in 43)                                    Known (#36)
 Connection established between members of the U set.

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     158 steps. Energy=    -130.5908565       time=       0.05
 Minus side of path:                     107 steps. Energy=    -130.4394375       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5908565  1.0958         -129.4950434 0.94439         -130.4394375   3.173   1.261   2.170  14.289
        Known (#36)                                             Known (#35)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 43 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2.3910    
 decide> The unconnected minima in the chain and their distances are:
    38        0.37    35    43        2.02    24 
 

 tryconnect> 140-iteration DNEB run for minima 35_U and 38_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 8 RMS= 0.0239 Dev= 1.15% S= 0.38 time= 0.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=   0.02

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                      84 steps. Energy=    -130.4394375       time=       0.03
 Minus side of path:                      78 steps. Energy=    -130.4100536       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.4394375 0.32858E-01     -130.4065791 0.34745E-02     -130.4100536   0.514   0.371   3.162   9.805
        Known (#35)                                             Known (#38)
 Unconnected minimum 35 found its way to F set.

 tryconnect> 600-iteration DNEB run for minima 24_S and 43_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 347 RMS= 0.0232 Dev= 7.73% S= 4.27 time= 0.31
 Following    2 images are candidates for TS:    3   17  
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   0.11
 isnewts> transition state is the same as number       26 energy=     -131.9921199304
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                      96 steps. Energy=    -132.8632560       time=       0.03
 Minus side of path:                     119 steps. Energy=    -132.2035939       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -132.8632560 0.87114         -131.9921199 0.21147         -132.2035939   2.825   1.214   7.005   4.425
        Known (#41)                                             Known (#42)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     137 steps. Energy=    -131.5179378       time=       0.04
 Minus side of path:                     257 steps. Energy=    -132.2926831       time=       0.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.5179378  1.7386         -129.7793360  2.5133         -132.2926831   6.782   2.261   2.834  10.938
        *NEW* (Placed in 44)                                    *NEW* (Placed in 45)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 45 minima and 31 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2.2630    
 decide> The unconnected minima in the chain and their distances are:
    36        2.26     3 
 

 tryconnect> 600-iteration DNEB run for minima 3_S and 36_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      186.7918589    
 Double-ended search iterations= 600 RMS= 0.6983 Dev= 6.73% S= 5.40 time= 0.54
 Following    4 images are candidates for TS:    9   12   18   30  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          5
 DNEB run yielded 4 true transition state(s) time=   0.19

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     114 steps. Energy=    -131.1500586       time=       0.04
 Minus side of path:                      75 steps. Energy=    -130.1637030       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.1500586  1.2497         -129.9003980 0.26330         -130.1637030   2.042   1.052   3.385   9.159
        *NEW* (Placed in 46)                                    *NEW* (Placed in 47)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     121 steps. Energy=    -130.4489652       time=       0.04
 Minus side of path:                     133 steps. Energy=    -132.1074056       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.4489652 0.44366         -130.0053096  2.1021         -132.1074056   4.254   1.783   1.804  17.183
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     125 steps. Energy=    -130.1148297       time=       0.04
 Minus side of path:                     137 steps. Energy=    -130.9620608       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.1148297 0.51814         -129.5966927  1.3654         -130.9620608   2.411   1.420   7.043   4.401
        *NEW* (Placed in 50)                                    *NEW* (Placed in 51)
 Connection established between members of the U set.

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                      87 steps. Energy=    -130.5908565       time=       0.03
 Minus side of path:                     133 steps. Energy=    -131.0195546       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5908565 0.20479E-02     -130.5888086 0.43075         -131.0195546   1.684   1.138   2.510  12.351
        Known (#36)                                             *NEW* (Placed in 52)
 Unconnected minimum 52 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 52 minima and 35 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2.1404    
 decide> The unconnected minima in the chain and their distances are:
    52        2.14     1 
 

 tryconnect> 600-iteration DNEB run for minima 1_S and 52_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 600 RMS= 0.1013 Dev= 8.34% S= 4.81 time= 0.53
 Following    2 images are candidates for TS:    3   21  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=   0.04

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     151 steps. Energy=    -131.3945595       time=       0.05
 Minus side of path:                      70 steps. Energy=    -131.0655336       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.3945595 0.63985         -130.7547054 0.31083         -131.0655336   2.404   0.964   2.762  11.223
        *NEW* (Placed in 53)                                    Known (#1)
 Unconnected minimum 53 found its way to S set.

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     143 steps. Energy=    -130.7271994       time=       0.05
 Minus side of path:                     160 steps. Energy=    -130.9620608       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.7271994  2.0221         -128.7050817  2.2570         -130.9620608   5.545   2.009   2.657  11.666
        *NEW* (Placed in 54)                                    Known (#51)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 54 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2.1109    
 decide> The unconnected minima in the chain and their distances are:
    36        2.11    53 
 

 tryconnect> 600-iteration DNEB run for minima 36_F and 53_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 600 RMS= 0.0712 Dev= 9.57% S= 4.32 time= 0.53
 Following    2 images are candidates for TS:    9   23  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=   0.11

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     131 steps. Energy=    -131.4553439       time=       0.04
 Minus side of path:                     169 steps. Energy=    -130.5908565       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4553439  1.5282         -129.9271185 0.66374         -130.5908565   4.308   1.939   1.905  16.275
        *NEW* (Placed in 55)                                    Known (#36)
 Unconnected minimum 55 found its way to F set.

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     110 steps. Energy=    -131.4376417       time=       0.04
 Minus side of path:                     178 steps. Energy=    -132.1912386       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4376417 0.80846         -130.6291862  1.5621         -132.1912386   5.081   2.002   1.647  18.816
        *NEW* (Placed in 56)                                    *NEW* (Placed in 57)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 57 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2.2288    
 decide> The unconnected minima in the chain and their distances are:
    52        2.23    53 
 

 tryconnect> 600-iteration DNEB run for minima 52_F and 53_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 600 RMS= 0.2171 Dev= 9.87% S= 5.42 time= 0.53
 Following    2 images are candidates for TS:   14   24  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=   0.09
 isnewts> transition state is the same as number       38 energy=     -129.9271184522
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02
 isnewts> transition state is the same as number       39 energy=     -130.6291862019
 tryconnect> Try the path again for ts      2 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 40 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     164 steps. Energy=    -130.5908565       time=       0.05
 Minus side of path:                     138 steps. Energy=    -131.4553439       time=       0.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5908565 0.66374         -129.9271185  1.5282         -131.4553439   4.645   1.939   1.905  16.273
        Known (#36)                                             Known (#55)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 41 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     124 steps. Energy=    -131.4376417       time=       0.04
 Minus side of path:                     169 steps. Energy=    -132.1912386       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4376417 0.80846         -130.6291862  1.5621         -132.1912386   5.165   2.002   1.647  18.821
        Known (#56)                                             Known (#57)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 57 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2.2468    
 decide> The unconnected minima in the chain and their distances are:
    43        2.25    53 
 

 tryconnect> 600-iteration DNEB run for minima 43_F and 53_S using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 600 RMS= 0.1968 Dev= 8.79% S= 5.18 time= 0.54
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=   0.10

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     141 steps. Energy=    -133.0158431       time=       0.05
 Minus side of path:                     165 steps. Energy=    -130.2010885       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -133.0158431  2.9199         -130.0959322 0.10516         -130.2010885   5.822   1.921   1.755  17.661
        *NEW* (Placed in 58)                                    *NEW* (Placed in 59)
 Connection established between members of the U set.

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                      85 steps. Energy=    -130.6960246       time=       0.03
 Minus side of path:                      95 steps. Energy=    -130.9853301       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.6960246 0.43886         -130.2571646 0.72817         -130.9853301   2.263   1.150   2.642  11.732
        *NEW* (Placed in 60)                                    *NEW* (Placed in 61)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 61 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2.3771    
 decide> The unconnected minima in the chain and their distances are:
    43        2.38     1 
 

 tryconnect> 600-iteration DNEB run for minima 1_S and 43_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 600 RMS= 0.1963 Dev= 3.58% S= 6.07 time= 0.53
 Following    3 images are candidates for TS:    7   14   27  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          8
 DNEB run yielded 3 true transition state(s) time=   0.10

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     132 steps. Energy=    -129.3046292       time=       0.04
 Minus side of path:                      95 steps. Energy=    -131.0655336       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -129.3046292  1.4036         -127.9009876  3.1645         -131.0655336   4.499   1.845   1.816  17.074
        *NEW* (Placed in 62)                                    Known (#1)
 Unconnected minimum 62 found its way to S set.

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     154 steps. Energy=    -131.3512714       time=       0.05
 Minus side of path:                     168 steps. Energy=    -131.3305695       time=       0.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.3512714  3.1194         -128.2319017  3.0987         -131.3305695   9.291   2.990   1.860  16.664
        *NEW* (Placed in 63)                                    *NEW* (Placed in 64)
 Connection established between members of the U set.

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     174 steps. Energy=    -130.5166548       time=       0.06
 Minus side of path:                     119 steps. Energy=    -130.9650466       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -130.5166548 0.55563         -129.9610234  1.0040         -130.9650466   3.339   1.421   2.696  11.497
        Known (#43)                                             *NEW* (Placed in 65)
 Unconnected minimum 65 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 65 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2.1876    
 decide> The unconnected minima in the chain and their distances are:
    65        2.19    24 
 

 tryconnect> 600-iteration DNEB run for minima 24_S and 65_F using 30 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 600 RMS= 0.0438 Dev= 3.24% S= 7.29 time= 0.53
 Following    6 images are candidates for TS:    3    6   11   16   24   29  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          4
 DNEB run yielded 6 true transition state(s) time=   0.12

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                      74 steps. Energy=    -131.4671833       time=       0.03
 Minus side of path:                     113 steps. Energy=    -132.0842320       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4671833 0.23973         -131.2274515 0.85678         -132.0842320   1.883   1.102   2.797  11.084
        *NEW* (Placed in 66)                                    Known (#24)
 Unconnected minimum 66 found its way to S set.

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                      82 steps. Energy=    -131.6669528       time=       0.03
 Minus side of path:                      77 steps. Energy=    -131.4671833       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.6669528 0.43159         -131.2353674 0.23182         -131.4671833   1.704   0.927   2.486  12.471
        *NEW* (Placed in 67)                                    Known (#66)
 Unconnected minimum 67 found its way to S set.

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     154 steps. Energy=    -131.7610902       time=       0.05
 Minus side of path:                      89 steps. Energy=    -131.6669528       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7610902 0.66877         -131.0923174 0.57464         -131.6669528   2.775   1.169   3.567   8.691
        *NEW* (Placed in 68)                                    Known (#67)
 Unconnected minimum 68 found its way to S set.

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                      72 steps. Energy=    -131.4581472       time=       0.03
 Minus side of path:                     101 steps. Energy=    -131.7610902       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4581472 0.73650E-02     -131.4507821 0.31031         -131.7610902   1.173   0.732   3.999   7.751
        *NEW* (Placed in 69)                                    Known (#68)
 Unconnected minimum 69 found its way to S set.

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                     129 steps. Energy=    -131.3293820       time=       0.04
 Minus side of path:                      89 steps. Energy=    -131.2841467       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.3293820 0.65966E-01     -131.2634159 0.20731E-01     -131.2841467   0.708   0.379   7.062   4.389
        *NEW* (Placed in 70)                                    *NEW* (Placed in 71)
 Connection established between members of the U set.

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     128 steps. Energy=    -131.2841467       time=       0.04
 Minus side of path:                      81 steps. Energy=    -130.9650466       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.2841467 0.44167         -130.8424770 0.12257         -130.9650466   2.204   1.100   3.426   9.049
        Known (#71)                                             Known (#65)
 Unconnected minimum 71 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 71 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1.3350    
 decide> The unconnected minima in the chain and their distances are:
    71        1.33    69 
 

 tryconnect> 520-iteration DNEB run for minima 69_S and 71_F using 26 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 214 RMS= 0.0246 Dev= 5.20% S= 2.50 time= 0.17
 Following    2 images are candidates for TS:    2   25  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=   0.04
 isnewts> transition state is the same as number       50 energy=     -131.4507821170
 tryconnect> Try the path again for ts      1 with pushoff=    0.2000000000E-02
 isnewts> transition state is the same as number       51 energy=     -131.2634159072
 tryconnect> Try the path again for ts      2 with pushoff=    0.2000000000E-02

 >>>>>  Path run for ts 53 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                      56 steps. Energy=    -131.4581472       time=       0.02
 Minus side of path:                      92 steps. Energy=    -131.7610902       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.4581472 0.73650E-02     -131.4507821 0.31031         -131.7610902   1.247   0.732   3.993   7.763
        Known (#69)                                             Known (#68)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 54 ...
 tryconnect> Trying this transition state path again with pushoff=    0.2000000000E-02
 Plus  side of path:                     124 steps. Energy=    -131.3293820       time=       0.04
 Minus side of path:                      91 steps. Energy=    -131.2841467       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.3293820 0.65966E-01     -131.2634159 0.20731E-01     -131.2841467   0.633   0.379   6.985   4.438
        Known (#70)                                             Known (#71)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 71 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     1.4341    
 decide> The unconnected minima in the chain and their distances are:
    70        1.43    69 
 

 tryconnect> 560-iteration DNEB run for minima 69_S and 70_F using 28 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 157 RMS= 0.0225 Dev= 8.27% S= 2.45 time= 0.13
 Following    3 images are candidates for TS:    2    9   26  
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          3
 DNEB run yielded 3 true transition state(s) time=   0.04
 isnewts> transition state is the same as number       50 energy=     -131.4507821170
 tryconnect> Will not repeat search for TS      1 same as TS     50

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                      94 steps. Energy=    -131.7477116       time=       0.03
 Minus side of path:                     108 steps. Energy=    -131.7610902       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7477116 0.32285E-01     -131.7154269 0.45663E-01     -131.7610902   0.855   0.508   2.055  15.085
        *NEW* (Placed in 72)                                    Known (#68)
 Unconnected minimum 72 found its way to S set.

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                     160 steps. Energy=    -131.7477116       time=       0.05
 Minus side of path:                     109 steps. Energy=    -131.3293820       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -131.7477116 0.44093         -131.3067859 0.22596E-01     -131.3293820   2.432   1.189   2.466  12.569
        Known (#72)                                             Known (#70)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -131.0655336 0.39140        -130.6741338 0.94319        -131.6173265   2.439   1.222   4.340   7.143
  13     -131.6173265 0.88722E-01    -131.5286044  2.0578        -133.5864219   1.915   1.103   8.532   3.633
  14     -133.5864219  1.8112        -131.7751945 0.30904        -132.0842320   2.696   1.342   1.852  16.739
  47     -132.0842320 0.85678        -131.2274515 0.23973        -131.4671833   1.883   1.102   2.797  11.084
  48     -131.4671833 0.23182        -131.2353674 0.43159        -131.6669528   1.704   0.927   2.486  12.471
  49     -131.6669528 0.57464        -131.0923174 0.66877        -131.7610902   2.775   1.169   3.567   8.691
  55     -131.7610902 0.45663E-01    -131.7154269 0.32285E-01    -131.7477116   0.855   0.508   2.055  15.085
  56     -131.7477116 0.44093        -131.3067859 0.22596E-01    -131.3293820   2.432   1.189   2.466  12.569
  51     -131.3293820 0.65966E-01    -131.2634159 0.20731E-01    -131.2841467   0.708   0.379   7.062   4.389
  52     -131.2841467 0.44167        -130.8424770 0.12257        -130.9650466   2.204   1.100   3.426   9.049
  46     -130.9650466  1.0040        -129.9610234 0.55563        -130.5166548   3.339   1.421   2.696  11.497
  27     -130.5166548  1.0603        -129.4564022  1.1345        -130.5908565   5.214   1.815   1.691  18.331
  22     -130.5908565  1.0958        -129.4950434 0.94439        -130.4394375   2.919   1.261   2.172  14.274
  29     -130.4394375 0.32858E-01    -130.4065791 0.34745E-02    -130.4100536   0.514   0.371   3.162   9.805
  24     -130.4100536 0.79682        -129.6132324 0.20486        -129.8180912   2.415   0.948   5.517   5.619

 Number of TS in the path       =     15
 Number of cycles               =     16
 OPTIM> End of multijob coordinates

 Elapsed time=                                55.74
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            610030 time=           9.06 %= 16.3
 OPTIM> # of energy+gradient+Hessian calls=      2481 time=           0.21 %=  0.4
