
 OPTIM version 22983, 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    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 12:53:59 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 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
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -378.0026909     RMS force=    0.9297017356E-06
 OPTIM> Final energy  =    -381.6394866     RMS force=    0.9397111739E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 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 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     41651.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 3501 RMS= 5.2075 Dev= 4.87% S= 61.82 time= 36.26
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   6.63
 tryconnect> Transition state with energy      5147.673959     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     83303.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 8051 RMS= 4.1773 Dev= 4.96% S= 70.61 time= 189.53
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.87
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      7997.126624    
 Double-ended search iterations= 875 RMS= 47.5144 Dev= 1.04% S= 40.66 time= 22.78
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.94
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1252.392932    
 Double-ended search iterations= 9451 RMS= 7.0498 Dev= 4.96% S= 71.96 time= 268.39
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.77
 tryconnect> Transition state with energy      5131.222964     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     29 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      21218.75772    
 Double-ended search iterations= 10151 RMS= 13.3849 Dev= 4.87% S= 67.22 time= 306.60
 Following    2 images are candidates for TS:   13   15  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=  13.88
 tryconnect> Transition state with energy      5040.315752     ignored
 tryconnect> Transition state with energy      5130.530874     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     31 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1085-iteration DNEB run for minima 1_S and 2_F using 31 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1380.763207    
 Double-ended search iterations= 10851 RMS= 27.5217 Dev= 6.59% S= 72.58 time= 350.06
 Following    2 images are candidates for TS:   12   16  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  10.24
 tryconnect> Transition state with energy      5059.838567     ignored
 tryconnect> Transition state with energy      5131.222964     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     34 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1190-iteration DNEB run for minima 1_S and 2_F using 34 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      807.3036505    
 Double-ended search iterations= 11901 RMS= 3.0571 Dev= 4.88% S= 75.15 time= 409.65
 Following    2 images are candidates for TS:   14   17  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  71.86
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     37 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1295-iteration DNEB run for minima 1_S and 2_F using 37 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1522.291436    
 Double-ended search iterations= 12951 RMS= 6.5809 Dev= 5.35% S= 72.56 time= 485.68
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.64
 tryconnect> Transition state with energy      5148.302408     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     40 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1400-iteration DNEB run for minima 1_S and 2_F using 40 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      890.0522747    
 Double-ended search iterations= 14001 RMS= 11.1369 Dev= 4.90% S= 74.20 time= 562.84
 Following    2 images are candidates for TS:   18   21  
 Converged to TS (number of iterations):         52
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  30.47
 tryconnect> Transition state with energy      5064.072678     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     44 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1540-iteration DNEB run for minima 1_S and 2_F using 44 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      2603.634958    
 Double-ended search iterations= 15401 RMS= 8.0004 Dev= 4.90% S= 89.90 time= 661.39
 Following    5 images are candidates for TS:   15   17   19   22   26  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         49
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         36
 DNEB run yielded 5 true transition state(s) time=  26.01
 tryconnect> Transition state with energy      5053.542481     ignored
 tryconnect> Transition state with energy      5090.389390     ignored
 tryconnect> Transition state with energy      3650.437227     ignored
 tryconnect> Transition state with energy      5789.614999     ignored
 tryconnect> Transition state with energy      5052.790698     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     48 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1680-iteration DNEB run for minima 1_S and 2_F using 48 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      3489.119857    
 Double-ended search iterations= 16801 RMS= 17.0701 Dev= 3.79% S= 99.47 time= 815.63
 Following    3 images are candidates for TS:   15   18   32  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         43
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  27.88
 tryconnect> Transition state with energy      5053.542481     ignored
 tryconnect> Transition state with energy      4949.497620     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     52 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1820-iteration DNEB run for minima 1_S and 2_F using 52 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      104.0126965    
 Double-ended search iterations= 4764 RMS= 11.0584 Dev= 60.74% S= 117.25 time= 253.31
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  18.35
 tryconnect> Transition state with energy      2507.667358     ignored, amide cis-trans isomerisation detected
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     57 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1995-iteration DNEB run for minima 1_S and 2_F using 57 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 1995 RMS= 0.2077 Dev= 4.02% S= 68.70 time= 115.67
 Following    2 images are candidates for TS:   11   38  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time=  10.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1014 steps. Energy=    -377.0239284       time=       2.06
 Minus side of path:                    1059 steps. Energy=    -379.0489564       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0239284 0.36745         -376.6564789  2.3925         -379.0489564  20.773  19.104   7.761  18.682
        *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:                     999 steps. Energy=    -377.6468693       time=       2.01
 Minus side of path:                    1008 steps. Energy=    -377.6654140       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6468693 0.14698E-01     -377.6321714 0.33243E-01     -377.6654140   6.051   5.983   9.725  14.909
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     29870.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.38     5     5       25.57     4     3       18.04     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.1941 Dev= 0.79% S= 20.65 time= 0.93
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1018 steps. Energy=    -381.6394866       time=       2.11
 Minus side of path:                    1059 steps. Energy=    -377.6468693       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6394866  4.6160         -377.0234625 0.62341         -377.6468693  21.613  19.424  13.074  11.090
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 4_U and 5_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 245 RMS= 0.4048 Dev= 1.40% S= 27.17 time= 1.75
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.09

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     999 steps. Energy=    -377.6924208       time=       2.00
 Minus side of path:                    1026 steps. Energy=    -377.6654140       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6924208 0.10197         -377.5904509 0.74963E-01     -377.6654140   3.446   3.377  22.393   6.475
        *NEW* (Placed in 7)                                     Known (#6)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.0379 Dev= 0.57% S= 18.26 time= 0.91
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.46
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     29502.    
 decide> The unconnected minima in the chain and their distances are:
     7       26.09     4     3       18.04     1 
 

 tryconnect> 245-iteration DNEB run for minima 4_U and 7_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 245 RMS= 0.1830 Dev= 0.27% S= 26.82 time= 1.75
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.32

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1200 steps. Energy=    -379.0549520       time=       2.83
 Minus side of path:                    1035 steps. Energy=    -377.6924208       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520  1.4359         -377.6190080 0.73413E-01     -377.6924208  26.514  25.313   3.140  46.171
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 1435-iteration DNEB run for minima 1_S and 3_U using 41 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 1435 RMS= 0.0168 Dev= 5.05% S= 21.28 time= 59.84
 Following    1 images are candidates for TS:   32  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1039 steps. Energy=    -378.0026909       time=       2.16
 Minus side of path:                    1016 steps. Energy=    -377.0239284       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.0026909  1.0267         -376.9759866 0.47942E-01     -377.0239284  18.563  18.083   6.193  23.414
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     19.254    
 decide> The unconnected minima in the chain and their distances are:
     8        2.68     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0273 Dev= 0.10% S= 2.68 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1008 steps. Energy=    -379.0549520       time=       2.03
 Minus side of path:                    1002 steps. Energy=    -379.0489564       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520 0.58785E-01     -378.9961674 0.52789E-01     -379.0489564   2.699   2.680   6.808  21.297
        Known (#8)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -378.0026909  1.0267        -376.9759866 0.47942E-01    -377.0239284  18.563  18.083   6.193  23.414
   1     -377.0239284 0.36745        -376.6564789  2.3925        -379.0489564  20.773  19.104   7.761  18.682
   7     -379.0489564 0.52789E-01    -378.9961674 0.58785E-01    -379.0549520   2.699   2.680   6.808  21.297
   5     -379.0549520  1.4359        -377.6190080 0.73413E-01    -377.6924208  26.514  25.313   3.140  46.171
   4     -377.6924208 0.10197        -377.5904509 0.74963E-01    -377.6654140   3.446   3.377  22.393   6.475
   2     -377.6654140 0.33243E-01    -377.6321714 0.14698E-01    -377.6468693   6.051   5.983   9.725  14.909
   3     -377.6468693 0.62341        -377.0234625  4.6160        -381.6394866  21.613  19.424  13.074  11.090

 Number of TS in the path       =      7
 Number of cycles               =     16

 Elapsed time=                              4897.38
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           4466288 time=        4352.56 %= 88.9
 OPTIM> # of energy+gradient+Hessian calls=      2773 time=          10.05 %=  0.2
