
 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)@comp28.ch.
                 Created on  5/28/12 at 12:48:21 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=    -388.2550135     RMS force=    0.9445064681E-06
 OPTIM> Final energy  =    -390.6975270     RMS force=    0.9325497519E-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=     672.57    
 decide> The unconnected minima in the chain and their distances are:
     2        8.76     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2570 Dev= 1.46% S= 9.48 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  11.37

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     941 steps. Energy=    -387.7018423       time=       2.29
 Minus side of path:                     872 steps. Energy=    -387.3104402       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7018423 0.39403         -387.3078148 0.26254E-02     -387.3104402   3.672   3.615   3.557  40.769
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1142.1    
 decide> The unconnected minima in the chain and their distances are:
     2        7.80     4     4        8.74     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1931 Dev= 0.28% S= 7.90 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1055 steps. Energy=    -390.6975270       time=       3.03
 Minus side of path:                     948 steps. Energy=    -387.3104402       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.6975270  3.6599         -387.0375934 0.27285         -387.3104402   8.301   7.797   2.798  51.817
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 72 RMS= 0.5292 Dev= 0.58% S= 9.32 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.79
 isnewts> transition state is the same as number        1 energy=     -387.3078147511
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     918 steps. Energy=    -387.7018423       time=       2.75
 Minus side of path:                     836 steps. Energy=    -387.3104402       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7018423 0.39403         -387.3078148 0.26254E-02     -387.3104402   3.672   3.615   3.555  40.787
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     804.53    
 decide> The unconnected minima in the chain and their distances are:
     3        9.30     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.5063 Dev= 0.36% S= 9.87 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.44

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     934 steps. Energy=    -388.2550135       time=       3.01
 Minus side of path:                     939 steps. Energy=    -388.3561027       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2550135 0.32988         -387.9251297 0.43097         -388.3561027   6.417   6.225   2.334  62.134
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     225.28    
 decide> The unconnected minima in the chain and their distances are:
     3        6.08     5 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7075 Dev= 0.87% S= 6.74 time= 0.18
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     311.85    
 decide> The unconnected minima in the chain and their distances are:
     4        6.78     5 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.4934 Dev= 0.43% S= 7.44 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.18
 isnewts> transition state is the same as number        1 energy=     -387.3078147503
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     450.55    
 decide> The unconnected minima in the chain and their distances are:
     3        6.08     5 
 

 tryconnect> 455-iteration DNEB run for minima 3_F and 5_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0106 Dev= 2.79% S= 8.89 time= 7.53
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.55

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     981 steps. Energy=    -388.1395627       time=       3.78
 Minus side of path:                     940 steps. Energy=    -388.3561027       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1395627  2.5605         -385.5790579  2.7770         -388.3561027   6.025   4.947  27.271   5.317
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     134.87    
 decide> The unconnected minima in the chain and their distances are:
     3        5.13     6 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3032 Dev= 0.72% S= 5.48 time= 0.18
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     890 steps. Energy=    -387.7156003       time=       2.73
 Minus side of path:                     882 steps. Energy=    -387.7018423       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7156003 0.24585E-01     -387.6910149 0.10827E-01     -387.7018423   0.973   0.969   3.682  39.382
        *NEW* (Placed in 7)                                     Known (#3)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     151.83    
 decide> The unconnected minima in the chain and their distances are:
     7        5.33     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4605 Dev= 1.29% S= 5.67 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.50
 isnewts> transition state is the same as number        6 energy=     -387.6910148786
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     923 steps. Energy=    -387.7018423       time=       2.18
 Minus side of path:                     921 steps. Energy=    -387.7156003       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7018423 0.10827E-01     -387.6910149 0.24585E-01     -387.7156003   0.973   0.969   3.682  39.382
        Known (#3)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     194.45    
 decide> The unconnected minima in the chain and their distances are:
     4        5.79     6 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0730 Dev= 1.53% S= 6.17 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.88
 isnewts> transition state is the same as number        1 energy=     -387.3078147510
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     250.16    
 decide> The unconnected minima in the chain and their distances are:
     7        6.30     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5340 Dev= 0.70% S= 6.94 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.89
 isnewts> transition state is the same as number        6 energy=     -387.6910148788
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     269.75    
 decide> The unconnected minima in the chain and their distances are:
     3        5.13     6 
 

 tryconnect> 385-iteration DNEB run for minima 3_F and 6_S using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 385 RMS= 0.1025 Dev= 12.22% S= 9.84 time= 5.32
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  15.83

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1166 steps. Energy=    -387.7156003       time=       4.59
 Minus side of path:                     976 steps. Energy=    -390.6494966       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7156003  2.4165         -385.2990569  5.3504         -390.6494966  51.303  47.562   2.478  58.521
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     303.66    
 decide> The unconnected minima in the chain and their distances are:
     7        5.33     6 
 

 tryconnect> 420-iteration DNEB run for minima 6_S and 7_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 420 RMS= 0.0856 Dev= 7.05% S= 7.23 time= 6.36
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     953 steps. Energy=    -387.7018423       time=       2.29
 Minus side of path:                     952 steps. Energy=    -388.3483572       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.7018423  2.4731         -385.2287011  3.1197         -388.3483572   8.717   6.272  30.704   4.723
        Known (#3)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     65.499    
 decide> The unconnected minima in the chain and their distances are:
     9        4.03     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.6087 Dev= 1.57% S= 4.89 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.02

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     954 steps. Energy=    -388.3483572       time=       2.91
 Minus side of path:                     964 steps. Energy=    -389.2934320       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3483572  2.3665         -385.9818429  3.3116         -389.2934320   5.877   5.233  38.581   3.758
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     57.535    
 decide> The unconnected minima in the chain and their distances are:
    10        3.86     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4333 Dev= 1.08% S= 4.17 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     932 steps. Energy=    -389.2934320       time=       2.06
 Minus side of path:                     878 steps. Energy=    -389.2243959       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2934320 0.70146E-01     -389.2232856 0.11102E-02     -389.2243959   1.432   1.426   2.624  55.261
        Known (#10)                                             *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     48.782    
 decide> The unconnected minima in the chain and their distances are:
    11        3.65     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4640 Dev= 2.73% S= 3.92 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.20
 isnewts> transition state is the same as number       11 energy=     -389.2232856337
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     929 steps. Energy=    -389.2934320       time=       2.34
 Minus side of path:                     861 steps. Energy=    -389.2243959       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2934320 0.70146E-01     -389.2232856 0.11102E-02     -389.2243959   1.432   1.426   2.624  55.261
        Known (#10)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     97.563    
 decide> The unconnected minima in the chain and their distances are:
    11        3.65     5 
 

 tryconnect> 280-iteration DNEB run for minima 5_S and 11_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 280 RMS= 0.0794 Dev= 5.42% S= 4.91 time= 2.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.19

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     967 steps. Energy=    -389.2934320       time=       2.72
 Minus side of path:                     956 steps. Energy=    -388.1395627       time=       3.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2934320  3.3511         -385.9423777  2.1972         -388.1395627   5.889   5.089  38.559   3.760
        Known (#10)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -388.2550135 0.32988        -387.9251297 0.43097        -388.3561027   6.417   6.225   2.334  62.134
   5     -388.3561027  2.7770        -385.5790579  2.5605        -388.1395627   6.025   4.947  27.271   5.317
  13     -388.1395627  2.1972        -385.9423777  3.3511        -389.2934320   5.889   5.089  38.559   3.760
  10     -389.2934320  3.3116        -385.9818429  2.3665        -388.3483572   5.877   5.233  38.581   3.758
   9     -388.3483572  3.1197        -385.2287011  2.4731        -387.7018423   8.717   6.272  30.704   4.723
   1     -387.7018423 0.39403        -387.3078148 0.26254E-02    -387.3104402   3.672   3.615   3.557  40.769
   2     -387.3104402 0.27285        -387.0375934  3.6599        -390.6975270   8.301   7.797   2.798  51.817

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

 Elapsed time=                               214.66
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             62493 time=          77.33 %= 36.0
 OPTIM> # of energy+gradient+Hessian calls=      1013 time=           4.85 %=  2.3
