
 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 13: 5: 6 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=    -377.6390132     RMS force=    0.9868132303E-06
 OPTIM> Final energy  =    -381.3066617     RMS force=    0.9731877753E-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=     68097.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.84     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 420 RMS= 0.3985 Dev= 1.59% S= 47.83 time= 5.40
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.46

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1504 steps. Energy=    -385.8298701       time=       5.20
 Minus side of path:                    1020 steps. Energy=    -379.0314555       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8298701  9.5371         -376.2928064  2.7386         -379.0314555  31.323  25.783   2.912  49.786
        *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=    0.11767E+06
 decide> The unconnected minima in the chain and their distances are:
     2       43.12     4     4       33.47     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 4_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 420 RMS= 0.1724 Dev= 0.32% S= 48.71 time= 5.55
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   8.70

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1213 steps. Energy=    -379.0771301       time=       3.29
 Minus side of path:                    1194 steps. Energy=    -381.3066617       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0771301  3.1999         -375.8772416  5.4294         -381.3066617  53.089  43.430   3.030  47.858
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 350 RMS= 0.7694 Dev= 0.22% S= 33.83 time= 3.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.80

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1517 steps. Energy=    -385.8298701       time=       6.47
 Minus side of path:                    1011 steps. Energy=    -379.0771301       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8298701  9.4914         -376.3384909  2.7386         -379.0771301  30.928  25.273   3.067  47.280
        Known (#3)                                              Known (#5)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     35013.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.71     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 5_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 324 RMS= 16.2718 Dev= 12.90% S= 45.63 time= 3.11
 Following    3 images are candidates for TS:    1    6    8  
 Converged to TS (number of iterations):        194
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         34
 DNEB run yielded 3 true transition state(s) time=  25.63
 isnewts> transition state is the same as number        1 energy=     -376.2928063672
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     990 steps. Energy=    -376.5367752       time=       2.44
 Minus side of path:                    1158 steps. Energy=    -377.6390132       time=       3.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.5367752 0.14385         -376.3929207  1.2461         -377.6390132  31.330  30.351   3.034  47.794
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1011 steps. Energy=    -379.0314555       time=       2.60
 Minus side of path:                    1462 steps. Energy=    -385.8114481       time=       5.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0314555  2.7386         -376.2928064  9.5186         -385.8114481  30.490  24.746   3.125  46.397
        Known (#4)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1010 steps. Energy=    -379.0314555       time=       2.38
 Minus side of path:                     975 steps. Energy=    -379.0771301       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0314555 0.24802E-01     -379.0066532 0.70477E-01     -379.0771301   1.869   1.503  14.048  10.322
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     8257.3    
 decide> The unconnected minima in the chain and their distances are:
     5       20.21     6 
 

 tryconnect> 210-iteration DNEB run for minima 5_F and 6_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      29.25260720    
 Double-ended search iterations= 210 RMS= 0.2903 Dev= 0.29% S= 20.48 time= 1.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1448 steps. Energy=    -385.8114481       time=       5.11
 Minus side of path:                    1013 steps. Energy=    -378.9039161       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8114481  9.6251         -376.1863493  2.7176         -378.9039161  29.244  24.985   3.124  46.412
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7970.1    
 decide> The unconnected minima in the chain and their distances are:
     8       19.98     6 
 

 tryconnect> 175-iteration DNEB run for minima 6_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 175 RMS= 0.2973 Dev= 0.60% S= 20.20 time= 0.97
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.01
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     8826.0    
 decide> The unconnected minima in the chain and their distances are:
     4       20.67     6 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 6_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 210 RMS= 0.3461 Dev= 0.68% S= 20.96 time= 1.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1400 steps. Energy=    -385.7301564       time=       4.91
 Minus side of path:                    1029 steps. Energy=    -378.8576346       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7301564  9.5904         -376.1397908  2.7178         -378.8576346  25.352  21.161   4.536  31.969
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8512.5    
 decide> The unconnected minima in the chain and their distances are:
     4        1.09    10    10       20.42     6 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0288 Dev= 2.01% S= 1.10 time= 0.15
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1020 steps. Energy=    -378.8576346       time=       2.29
 Minus side of path:                    1012 steps. Energy=    -379.0314555       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.8576346 0.65289E-03     -378.8569818 0.17447         -379.0314555   1.126   1.093  12.548  11.556
        Known (#10)                                             Known (#4)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 6_S and 10_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      29.25260720    
 Double-ended search iterations= 210 RMS= 0.7478 Dev= 1.07% S= 20.67 time= 1.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.05
 isnewts> transition state is the same as number        8 energy=     -376.1397908306
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1444 steps. Energy=    -385.8298701       time=       5.45
 Minus side of path:                     999 steps. Energy=    -378.8576346       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8298701  9.6901         -376.1397908  2.7178         -378.8576346  30.470  26.461   2.862  50.657
        Known (#3)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     15940.    
 decide> The unconnected minima in the chain and their distances are:
     8       19.98     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0633 Dev= 4.59% S= 24.01 time= 20.30
 Following    2 images are candidates for TS:    7   11  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=  10.31
 isnewts> transition state is the same as number        7 energy=     -376.1863492576
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     991 steps. Energy=    -381.3026016       time=       2.46
 Minus side of path:                     997 steps. Energy=    -381.2306911       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3026016 0.93075E-01     -381.2095263 0.21165E-01     -381.2306911   3.269   3.001   5.478  26.471
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1459 steps. Energy=    -385.8114481       time=       4.81
 Minus side of path:                    1018 steps. Energy=    -378.9039161       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8114481  9.6251         -376.1863493  2.7176         -378.9039161  29.245  24.986   3.126  46.383
        Known (#7)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     16515.    
 decide> The unconnected minima in the chain and their distances are:
     5       20.21     6 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0346 Dev= 5.07% S= 24.79 time= 20.68
 Following    2 images are candidates for TS:   13   16  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):        136
 DNEB run yielded 2 true transition state(s) time=  15.43
 isnewts> transition state is the same as number        7 energy=     -376.1863492576
 tryconnect> Will not repeat search for TS      1 same as TS      7

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1085 steps. Energy=    -381.3026016       time=       2.83
 Minus side of path:                    1011 steps. Energy=    -377.6392480       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3026016  4.3085         -376.9941254 0.64512         -377.6392480  17.904  14.545   5.688  25.490
        Known (#11)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     17022.    
 decide> The unconnected minima in the chain and their distances are:
    10       20.42     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 10_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0512 Dev= 4.49% S= 24.12 time= 20.32
 Following    2 images are candidates for TS:    8   11  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  32.35
 isnewts> transition state is the same as number        8 energy=     -376.1397908317
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     17652.    
 decide> The unconnected minima in the chain and their distances are:
     4       20.67     6 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0560 Dev= 6.18% S= 25.74 time= 20.19
 Following    2 images are candidates for TS:   13   16  
 Converged to TS (number of iterations):         32
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  22.17
 isnewts> transition state is the same as number        8 energy=     -376.1397908317
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     28650.    
 decide> The unconnected minima in the chain and their distances are:
     8       30.60    12    13        2.13     1 
 

 tryconnect> 315-iteration DNEB run for minima 8_F and 12_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 315 RMS= 0.4762 Dev= 0.82% S= 30.79 time= 3.09
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.47
 isnewts> transition state is the same as number        3 energy=     -376.3384908683
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1513 steps. Energy=    -385.8298701       time=       5.09
 Minus side of path:                    1005 steps. Energy=    -379.0771301       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8298701  9.4914         -376.3384909  2.7386         -379.0771301  30.933  25.278   3.021  47.997
        Known (#3)                                              Known (#5)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0187 Dev= 0.10% S= 2.13 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     986 steps. Energy=    -377.6390132       time=       2.53
 Minus side of path:                    1007 steps. Energy=    -377.6392480       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6390132 0.52994E-01     -377.5860191 0.53229E-01     -377.6392480   2.264   2.126   9.780  14.826
        Known (#1)                                              Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     28930.    
 decide> The unconnected minima in the chain and their distances are:
     5       30.70    12 
 

 tryconnect> 315-iteration DNEB run for minima 5_F and 12_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 315 RMS= 0.6353 Dev= 0.29% S= 30.89 time= 3.07
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.84
 isnewts> transition state is the same as number        3 energy=     -376.3384908685
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     30047.    
 decide> The unconnected minima in the chain and their distances are:
     9       31.09     6 
 

 tryconnect> 315-iteration DNEB run for minima 6_S and 9_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 315 RMS= 1.3192 Dev= 0.82% S= 31.58 time= 3.25
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.69
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     30351.    
 decide> The unconnected minima in the chain and their distances are:
    10       31.19    12 
 

 tryconnect> 315-iteration DNEB run for minima 10_F and 12_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 315 RMS= 0.4353 Dev= 0.97% S= 31.39 time= 3.07
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.39
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     30978.    
 decide> The unconnected minima in the chain and their distances are:
     4       31.41    12 
 

 tryconnect> 315-iteration DNEB run for minima 4_F and 12_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 337 RMS= 1.5718 Dev= 4.30% S= 31.55 time= 3.32
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.40
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     34628.    
 decide> The unconnected minima in the chain and their distances are:
     8       32.59    11 
 

 tryconnect> 315-iteration DNEB run for minima 8_F and 11_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 352 RMS= 15.3477 Dev= 26.06% S= 40.25 time= 3.46
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.84
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     34873.    
 decide> The unconnected minima in the chain and their distances are:
     5       32.67    11 
 

 tryconnect> 315-iteration DNEB run for minima 5_F and 11_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 430 RMS= 1.5695 Dev= 0.47% S= 32.81 time= 4.19
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.05
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     35062.    
 decide> The unconnected minima in the chain and their distances are:
     8       32.73     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 8_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 315 RMS= 24.1959 Dev= 25.91% S= 49.12 time= 3.03
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.26
 isnewts> transition state is the same as number        6 energy=     -379.0066532379
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1013 steps. Energy=    -379.0314555       time=       2.45
 Minus side of path:                    1024 steps. Energy=    -379.0771301       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0314555 0.24802E-01     -379.0066532 0.70477E-01     -379.0771301   1.869   1.503  14.049  10.321
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     36820.    
 decide> The unconnected minima in the chain and their distances are:
    10       33.27    11 
 

 tryconnect> 315-iteration DNEB run for minima 10_F and 11_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 315 RMS= 0.9703 Dev= 0.44% S= 33.53 time= 3.10
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.42
 isnewts> transition state is the same as number        3 energy=     -376.3384908678
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     37260.    
 decide> The unconnected minima in the chain and their distances are:
    10       33.40     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 10_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 350 RMS= 0.4657 Dev= 0.37% S= 33.67 time= 3.82
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.63
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     37434.    
 decide> The unconnected minima in the chain and their distances are:
     4       33.45    11 
 

 tryconnect> 350-iteration DNEB run for minima 4_F and 11_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 350 RMS= 0.5507 Dev= 0.29% S= 33.77 time= 3.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.20
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     39117.    
 decide> The unconnected minima in the chain and their distances are:
     5       33.95    13 
 

 tryconnect> 350-iteration DNEB run for minima 5_F and 13_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 350 RMS= 0.5004 Dev= 0.36% S= 34.27 time= 3.82
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.24
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     39194.    
 decide> The unconnected minima in the chain and their distances are:
     8       33.97    13 
 

 tryconnect> 350-iteration DNEB run for minima 8_F and 13_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 350 RMS= 0.2963 Dev= 0.37% S= 34.24 time= 3.77
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.17
 isnewts> transition state is the same as number        3 energy=     -376.3384908691
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     39650.    
 decide> The unconnected minima in the chain and their distances are:
     3       34.10     6 
 

 tryconnect> 350-iteration DNEB run for minima 3_F and 6_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 358 RMS= 52.4289 Dev= 33.69% S= 90.44 time= 4.06
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.51

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     967 steps. Energy=    -385.7301564       time=       2.19
 Minus side of path:                     970 steps. Energy=    -385.6313384       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7301564 0.11326         -385.6168922 0.14446E-01     -385.6313384   1.039   1.036  42.230   3.434
        Known (#9)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     29177.    
 decide> The unconnected minima in the chain and their distances are:
    14       30.79     6 
 

 tryconnect> 315-iteration DNEB run for minima 6_S and 14_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 315 RMS= 21.4178 Dev= 28.37% S= 41.28 time= 3.18
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         48
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  24.68

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     990 steps. Energy=    -376.5367752       time=       2.10
 Minus side of path:                    1200 steps. Energy=    -381.2306911       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.5367752 0.60532         -375.9314585  5.2992         -381.2306911  31.062  30.211   2.513  57.695
        Known (#6)                                              Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 14 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     40059.    
 decide> The unconnected minima in the chain and their distances are:
     7       34.22     6 
 

 tryconnect> 350-iteration DNEB run for minima 6_S and 7_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 991 RMS= 3.9091 Dev= 0.06% S= 34.55 time= 11.06
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         99
 Converged to TS (number of iterations):         57
 DNEB run yielded 2 true transition state(s) time=  12.50

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1043 steps. Energy=    -381.2306911       time=       2.25
 Minus side of path:                    1097 steps. Energy=    -385.8114481       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2306911 0.93958         -380.2911089  5.5203         -385.8114481  40.553  37.394   1.784  81.255
        Known (#12)                                             Known (#7)

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     974 steps. Energy=    -385.7181609       time=       2.03
 Minus side of path:                     977 steps. Energy=    -385.8114481       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7181609 0.15837E-01     -385.7023242 0.10912         -385.8114481   1.045   1.042  42.619   3.402
        *NEW* (Placed in 15)                                    Known (#7)
 Unconnected minimum 15 found its way to F set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -377.6390132 0.52994E-01    -377.5860191 0.53229E-01    -377.6392480   2.264   2.126   9.780  14.826
  13     -377.6392480 0.64512        -376.9941254  4.3085        -381.3026016  17.904  14.545   5.688  25.490
  11     -381.3026016 0.93075E-01    -381.2095263 0.21165E-01    -381.2306911   3.269   3.001   5.478  26.471
  19     -381.2306911 0.93958        -380.2911089  5.5203        -385.8114481  40.553  37.394   1.784  81.255
   5     -385.8114481  9.5186        -376.2928064  2.7386        -379.0314555  30.490  24.746   3.125  46.397
   1     -379.0314555  2.7386        -376.2928064  9.5371        -385.8298701  31.323  25.783   2.912  49.786
   3     -385.8298701  9.4914        -376.3384909  2.7386        -379.0771301  30.928  25.273   3.067  47.280
   2     -379.0771301  3.1999        -375.8772416  5.4294        -381.3066617  53.089  43.430   3.030  47.858

 Number of TS in the path       =      8
 Number of cycles               =     27

 Elapsed time=                               588.90
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            245455 time=         256.66 %= 43.6
 OPTIM> # of energy+gradient+Hessian calls=      2936 time=          12.30 %=  2.1
