
 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)@comp23.ch.
                 Created on  5/28/12 at 12:55: 5 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=    -391.1712673     RMS force=    0.9838863585E-06
 OPTIM> Final energy  =    -394.7678708     RMS force=    0.9471894182E-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=    0.22041E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.41     1 
 

 tryconnect> 630-iteration DNEB run for minima 1_S and 2_F using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4675.754310    
 Double-ended search iterations= 1328 RMS= 2.2960 Dev= 0.14% S= 66.55 time= 34.89
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=  11.05

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     888 steps. Energy=    -391.4967252       time=       1.96
 Minus side of path:                     902 steps. Energy=    -391.7507267       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4967252 0.79802E-02     -391.4887450 0.26198         -391.7507267   1.928   1.912  23.598   6.145
        *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=    0.12061E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.29     3     3       30.26     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 3_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 832 RMS= 2.3972 Dev= 0.20% S= 47.01 time= 15.15
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        104
 Converged to TS (number of iterations):        173
 DNEB run yielded 2 true transition state(s) time=  20.27

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     908 steps. Energy=    -392.7249935       time=       2.10
 Minus side of path:                     940 steps. Energy=    -392.8183303       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.7249935 0.18204E-01     -392.7067891 0.11154         -392.8183303   1.003   1.000  39.027   3.715
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     890 steps. Energy=    -390.7995157       time=       2.04
 Minus side of path:                     925 steps. Energy=    -393.0415826       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7995157 0.22798         -390.5715311  2.4701         -393.0415826  17.510  16.445  10.711  13.538
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 315 RMS= 0.7093 Dev= 0.41% S= 30.70 time= 4.00
 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=  17.32
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     86951.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.19     5     6       23.18     7     8       35.78     3     4       30.34     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 0.3701 Dev= 1.87% S= 9.21 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     890 steps. Energy=    -395.4417387       time=       2.02
 Minus side of path:                     866 steps. Energy=    -395.3346557       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387 0.12199         -395.3197527 0.14903E-01     -395.3346557   1.054   1.051  39.656   3.656
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 6_U and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 210 RMS= 0.2677 Dev= 0.73% S= 23.53 time= 1.81
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   7.88
 isnewts> transition state is the same as number        3 energy=     -390.5715310688
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     901 steps. Energy=    -390.7995157       time=       2.09
 Minus side of path:                     936 steps. Energy=    -393.0415826       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7995157 0.22798         -390.5715311  2.4701         -393.0415826  17.511  16.447  10.691  13.563
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 3_U and 8_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      227.0466720    
 Double-ended search iterations= 385 RMS= 2.5469 Dev= 0.73% S= 36.09 time= 5.42
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   8.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     876 steps. Energy=    -394.3257737       time=       2.05
 Minus side of path:                     915 steps. Energy=    -392.0449973       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.3257737  3.5518         -390.7739783  1.2710         -392.0449973  10.069   8.575   8.740  16.591
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 4_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 315 RMS= 0.5765 Dev= 0.55% S= 30.84 time= 4.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=   9.81

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     816 steps. Energy=    -395.0435159       time=       1.81
 Minus side of path:                     836 steps. Energy=    -394.9818225       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0435159 0.90137E-01     -394.9533788 0.28444E-01     -394.9818225   3.588   2.587   6.767  21.427
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      6 missing connections, weight=     90827.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.22     6     5       23.45     7     8        8.97    12    12       35.56     3     3       31.06    13    14       11.47     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.7412 Dev= 1.17% S= 9.24 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.17

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     965 steps. Energy=    -392.8183303       time=       2.32
 Minus side of path:                     976 steps. Energy=    -395.4417387       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8183303 0.62939         -392.1889371  3.2528         -395.4417387  11.618  10.428   3.048  47.572
        Known (#6)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 5_U and 7_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 245 RMS= 0.3012 Dev= 0.69% S= 23.86 time= 2.45
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   9.44

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1009 steps. Energy=    -393.0109403       time=       2.51
 Minus side of path:                    1002 steps. Energy=    -392.8183303       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0109403  1.8912         -391.1197043  1.6986         -392.8183303  24.124  22.495   2.499  58.021
        *NEW* (Placed in 15)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1117 Dev= 0.63% S= 9.02 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  10.96

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     820 steps. Energy=    -399.0761276       time=       1.86
 Minus side of path:                     857 steps. Energy=    -394.3257737       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.0761276  6.1478         -392.9283376  1.3974         -394.3257737   6.390   5.359  15.169   9.559
        *NEW* (Placed in 16)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 3_U and 12_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 350 RMS= 0.2590 Dev= 0.09% S= 36.08 time= 4.95
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     960 steps. Energy=    -391.7507267       time=       2.23
 Minus side of path:                     985 steps. Energy=    -392.0449973       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7507267  3.5461         -388.2046636  3.8403         -392.0449973  40.257  35.826   2.004  72.345
        Known (#4)                                              Known (#12)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 3_U and 13_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 315 RMS= 3.5265 Dev= 7.07% S= 31.67 time= 4.00
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        162
 DNEB run yielded 1 true transition state(s) time=  11.38

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1379 steps. Energy=    -391.7507267       time=       4.34
 Minus side of path:                     985 steps. Energy=    -396.4718894       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7507267  2.4577         -389.2930581  7.1788         -396.4718894  34.814  30.834   2.550  56.869
        Known (#4)                                              *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 199 RMS= 19.6139 Dev= 8.44% S= 21.90 time= 0.88
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     824 steps. Energy=    -391.1712673       time=       1.83
 Minus side of path:                     837 steps. Energy=    -395.4587513       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1712673 0.34695E-01     -391.1365724  4.3222         -395.4587513  10.606  10.322   8.525  17.009
        Known (#1)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      5 missing connections, weight=     6421.7    
 decide> The unconnected minima in the chain and their distances are:
     2        5.50     9    15        5.90     8     8        8.97    12    17       16.42    13    14        5.65    18 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3117 Dev= 0.84% S= 5.53 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     938 steps. Energy=    -394.7678708       time=       2.21
 Minus side of path:                     948 steps. Energy=    -395.4417387       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7678708 0.23315         -394.5347249 0.90701         -395.4417387   7.095   5.501   5.437  26.669
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 3.4681 Dev= 1.94% S= 5.93 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.80

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     814 steps. Energy=    -393.0794579       time=       1.79
 Minus side of path:                     783 steps. Energy=    -393.0109403       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0794579 0.94726E-01     -392.9847319 0.26208E-01     -393.0109403   1.668   1.658   9.318  15.562
        *NEW* (Placed in 19)                                    Known (#15)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 700-iteration DNEB run for minima 8_U and 12_U using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 700 RMS= 0.0358 Dev= 4.57% S= 11.40 time= 20.59
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.05
 isnewts> transition state is the same as number        6 energy=     -390.7739783155
 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:                     922 steps. Energy=    -392.0449973       time=       2.22
 Minus side of path:                     892 steps. Energy=    -394.3257737       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0449973  1.2710         -390.7739783  3.5518         -394.3257737  10.069   8.575   8.759  16.554
        Known (#12)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 13_U and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 310 RMS= 104.0859 Dev= 45.36% S= 47.25 time= 1.82
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         75
 Converged to TS (number of iterations):         84
 DNEB run yielded 2 true transition state(s) time=  14.67
 isnewts> transition state is the same as number        7 energy=     -394.9533788338
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     824 steps. Energy=    -395.0435159       time=       2.19
 Minus side of path:                     798 steps. Energy=    -394.9818225       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0435159 0.90137E-01     -394.9533788 0.28444E-01     -394.9818225   3.588   2.587   6.767  21.428
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     951 steps. Energy=    -396.2496013       time=       3.56
 Minus side of path:                     895 steps. Energy=    -395.0212365       time=       3.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2496013  3.7513         -392.4983194  2.5229         -395.0212365  14.851  11.334   3.062  47.356
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.1707 Dev= 0.54% S= 5.69 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.43

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     813 steps. Energy=    -394.9818225       time=       2.38
 Minus side of path:                     810 steps. Energy=    -395.4587513       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9818225 0.45676E-01     -394.9361467 0.52260         -395.4587513   6.206   5.651   5.457  26.572
        Known (#14)                                             Known (#18)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      4 missing connections, weight=     3881.9    
 decide> The unconnected minima in the chain and their distances are:
    19        5.15     8     8       11.53    16    17       13.01    20    21        2.00    13 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0303 Dev= 0.22% S= 5.16 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.53

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     840 steps. Energy=    -393.0794579       time=       2.68
 Minus side of path:                     836 steps. Energy=    -393.0415826       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0794579 0.12136         -392.9580965 0.83486E-01     -393.0415826   5.646   5.155   8.040  18.035
        Known (#19)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_F and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.1819 Dev= 0.37% S= 11.67 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     883 steps. Energy=    -393.0415826       time=       2.19
 Minus side of path:                     959 steps. Energy=    -399.0761276       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0415826 0.28349         -392.7580881  6.3180         -399.0761276  12.111  11.535  10.804  13.421
        Known (#8)                                              Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 17_F and 20_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 110 RMS= 61.1252 Dev= 46.27% S= 162.72 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   6.04

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     916 steps. Energy=    -397.9090666       time=       2.26
 Minus side of path:                     907 steps. Energy=    -397.9090666       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.9090666  6.7043         -391.2048026  6.7043         -397.9090666   4.452   3.028  47.848   3.030
        *NEW* (Placed in 22)                                    Known (#22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0440 Dev= 0.42% S= 2.01 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     794 steps. Energy=    -395.0212365       time=       2.37
 Minus side of path:                     830 steps. Energy=    -395.0435159       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0212365 0.76868E-01     -394.9443684 0.99147E-01     -395.0435159   2.037   2.001  25.324   5.726
        Known (#21)                                             Known (#13)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     2963.1    
 decide> The unconnected minima in the chain and their distances are:
    17        6.18    22    22       13.97    20 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.1872 Dev= 1.29% S= 7.27 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     908 steps. Energy=    -397.9090666       time=       2.30
 Minus side of path:                     812 steps. Energy=    -398.4948537       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.9090666  2.6079         -395.3012049  3.1936         -398.4948537  10.427   8.458   3.963  36.588
        Known (#22)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 20_S and 22_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 178 RMS= 108.0387 Dev= 47.15% S= 142.71 time= 1.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.75

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     847 steps. Energy=    -396.1453178       time=       2.61
 Minus side of path:                     809 steps. Energy=    -396.1453178       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1453178  5.6656         -390.4796803  5.6656         -396.1453178   7.928   3.050  72.349   2.004
        *NEW* (Placed in 24)                                    Known (#24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     2156.4    
 decide> The unconnected minima in the chain and their distances are:
    17       12.92    24    24        1.03    20 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 24_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 1051 RMS= 2613.3976 Dev= 19.67% S= 59.45 time= 4.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  11.09

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     840 steps. Energy=    -398.1683549       time=       2.81
 Minus side of path:                     851 steps. Energy=    -398.1683549       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.1683549  5.7752         -392.3931659  5.7752         -398.1683549   4.313   3.013  48.249   3.005
        *NEW* (Placed in 25)                                    Known (#25)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 20_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0235 Dev= 0.74% S= 1.03 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.61

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     799 steps. Energy=    -396.1453178       time=       2.05
 Minus side of path:                     825 steps. Energy=    -396.2496013       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1453178 0.13063E-01     -396.1322546 0.11735         -396.2496013   1.030   1.027  39.486   3.672
        Known (#24)                                             Known (#20)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     3126.7    
 decide> The unconnected minima in the chain and their distances are:
    17        6.18    22    22       13.85    24 
 

 tryconnect> 490-iteration DNEB run for minima 17_F and 22_U using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 490 RMS= 0.4003 Dev= 1.45% S= 9.57 time= 9.97
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   7.62
 isnewts> transition state is the same as number       24 energy=     -395.3012048610
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     901 steps. Energy=    -398.0072319       time=       3.40
 Minus side of path:                     867 steps. Energy=    -396.4718894       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.0072319  2.3706         -395.6365884 0.83530         -396.4718894   6.162   5.497   3.888  37.296
        *NEW* (Placed in 26)                                    Known (#17)
 Unconnected minimum 26 found its way to F set.

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     900 steps. Energy=    -397.9090666       time=       2.25
 Minus side of path:                     818 steps. Energy=    -398.4948537       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.9090666  2.6079         -395.3012049  3.1936         -398.4948537  10.427   8.458   3.960  36.619
        Known (#22)                                             Known (#23)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 22_U and 24_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 144 RMS= 86.8490 Dev= 49.55% S= 154.69 time= 0.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   6.30

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     899 steps. Energy=    -389.4599692       time=       2.27
 Minus side of path:                     850 steps. Energy=    -396.1453178       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4599692 0.49769         -388.9622788  7.1830         -396.1453178  14.949  12.701   6.512  22.265
        *NEW* (Placed in 27)                                    Known (#24)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 27 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     2579.0    
 decide> The unconnected minima in the chain and their distances are:
    26       13.71    24 
 

 tryconnect> 140-iteration DNEB run for minima 24_S and 26_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 677 RMS= 17.9384 Dev= 0.40% S= 14.34 time= 4.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.73

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     847 steps. Energy=    -398.4964906       time=       2.45
 Minus side of path:                     838 steps. Energy=    -396.2496013       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4964906  4.4309         -394.0655912  2.1840         -396.2496013   9.380   4.935   8.372  17.321
        *NEW* (Placed in 28)                                    Known (#20)
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 28 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     2648.6    
 decide> The unconnected minima in the chain and their distances are:
    26       13.84    20 
 

 tryconnect> 140-iteration DNEB run for minima 20_S and 26_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 144 RMS= 85.7823 Dev= 50.60% S= 147.69 time= 0.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.13
 isnewts> transition state is the same as number       27 energy=     -396.1322545791
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     823 steps. Energy=    -396.2496013       time=       1.90
 Minus side of path:                     790 steps. Energy=    -396.1453178       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2496013 0.11735         -396.1322546 0.13063E-01     -396.1453178   1.030   1.027  39.485   3.672
        Known (#20)                                             Known (#24)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 28 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     2771.5    
 decide> The unconnected minima in the chain and their distances are:
    26       14.05    28 
 

 tryconnect> 140-iteration DNEB run for minima 26_F and 28_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 583 RMS= 12.4928 Dev= 0.36% S= 14.40 time= 3.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   5.70

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     848 steps. Energy=    -399.9207796       time=       2.02
 Minus side of path:                     867 steps. Energy=    -394.9738806       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.9207796  7.7952         -392.1255419  2.8483         -394.9738806  11.432  10.243  10.078  14.388
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 30 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      2 missing connections, weight=     2050.6    
 decide> The unconnected minima in the chain and their distances are:
    26        6.17    29    30       12.20    24 
 

 tryconnect> 70-iteration DNEB run for minima 26_F and 29_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 3.1057 Dev= 46.42% S= 6.53 time= 0.21
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.60

 tryconnect> 105-iteration DNEB run for minima 24_S and 30_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 19.2631 Dev= 47.36% S= 50.72 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.14
 isnewts> transition state is the same as number       33 energy=     -392.1255419387
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 34 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     881 steps. Energy=    -399.9207796       time=       2.54
 Minus side of path:                     855 steps. Energy=    -394.9738806       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.9207796  7.7952         -392.1255419  2.8483         -394.9738806  11.433  10.243  10.068  14.403
        Known (#29)                                             Known (#30)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 30 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      3 missing connections, weight=     2161.8    
 decide> The unconnected minima in the chain and their distances are:
    26        1.85    22    22        6.58    29    30       12.32    20 
 

 tryconnect> 70-iteration DNEB run for minima 22_U and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1535 Dev= 0.83% S= 2.00 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     858 steps. Energy=    -398.0072319       time=       2.05
 Minus side of path:                     858 steps. Energy=    -397.9090666       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.0072319 0.84721         -397.1600266 0.74904         -397.9090666   2.085   1.846 115.582   1.255
        Known (#26)                                             Known (#22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 22_F and 29_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 72 RMS= 10.0226 Dev= 54.03% S= 14.45 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   8.33

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     797 steps. Energy=    -398.5959376       time=       2.26
 Minus side of path:                     896 steps. Energy=    -397.9090666       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.5959376  2.5553         -396.0406847  1.8684         -397.9090666  19.111  16.663  12.074  12.009
        *NEW* (Placed in 31)                                    Known (#22)
 Unconnected minimum 31 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 20_S and 30_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 119 RMS= 19.2951 Dev= 27.44% S= 62.91 time= 0.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.19

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     901 steps. Energy=    -400.8154476       time=       2.97
 Minus side of path:                     802 steps. Energy=    -397.8666925       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -400.8154476  3.0737         -397.7417957 0.12490         -397.8666925  14.028  12.599   7.825  18.530
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 33 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      3 missing connections, weight=     539.74    
 decide> The unconnected minima in the chain and their distances are:
    26        6.17    29    30        3.38    33    32        3.17    28 
 

 tryconnect> 490-iteration DNEB run for minima 26_F and 29_U using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 490 RMS= 0.0594 Dev= 1.37% S= 6.89 time= 10.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     885 steps. Energy=    -398.0072319       time=       2.47
 Minus side of path:                     831 steps. Energy=    -399.9207796       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.0072319  1.5226         -396.4846225  3.4362         -399.9207796   6.656   6.169   6.199  23.390
        Known (#26)                                             Known (#29)
 Unconnected minimum 29 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 30_F and 33_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.6891 Dev= 2.54% S= 3.64 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.55

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     866 steps. Energy=    -398.4964906       time=       2.89
 Minus side of path:                     780 steps. Energy=    -394.9738806       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4964906  3.7188         -394.7777380 0.19614         -394.9738806  14.309  12.915   8.017  18.087
        Known (#28)                                             Known (#30)

 tryconnect> 70-iteration DNEB run for minima 28_S and 32_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.4688 Dev= 0.62% S= 3.45 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   8.57

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     747 steps. Energy=    -396.7305803       time=       1.81
 Minus side of path:                     818 steps. Energy=    -397.2701082       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.7305803 0.23436         -396.4962177 0.77389         -397.2701082   5.105   4.907   3.937  36.826
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -391.1712673 0.34695E-01    -391.1365724  4.3222        -395.4587513  10.606  10.322   8.525  17.009
  19     -395.4587513 0.52260        -394.9361467 0.45676E-01    -394.9818225   6.206   5.651   5.457  26.572
   7     -394.9818225 0.28444E-01    -394.9533788 0.90137E-01    -395.0435159   3.588   2.587   6.767  21.427
  23     -395.0435159 0.99147E-01    -394.9443684 0.76868E-01    -395.0212365   2.037   2.001  25.324   5.726
  18     -395.0212365  2.5229        -392.4983194  3.7513        -396.2496013  14.851  11.334   3.062  47.356
  31     -396.2496013  2.1840        -394.0655912  4.4309        -398.4964906   9.380   4.935   8.372  17.321
  39     -398.4964906  3.7188        -394.7777380 0.19614        -394.9738806  14.309  12.915   8.017  18.087
  33     -394.9738806  2.8483        -392.1255419  7.7952        -399.9207796  11.432  10.243  10.078  14.388
  38     -399.9207796  3.4362        -396.4846225  1.5226        -398.0072319   6.656   6.169   6.199  23.390
  28     -398.0072319  2.3706        -395.6365884 0.83530        -396.4718894   6.162   5.497   3.888  37.296
  12     -396.4718894  7.1788        -389.2930581  2.4577        -391.7507267  34.814  30.834   2.550  56.869
  11     -391.7507267  3.5461        -388.2046636  3.8403        -392.0449973  40.257  35.826   2.004  72.345
   6     -392.0449973  1.2710        -390.7739783  3.5518        -394.3257737  10.069   8.575   8.740  16.591
  10     -394.3257737  1.3974        -392.9283376  6.1478        -399.0761276   6.390   5.359  15.169   9.559
  21     -399.0761276  6.3180        -392.7580881 0.28349        -393.0415826  12.111  11.535  10.804  13.421
  20     -393.0415826 0.83486E-01    -392.9580965 0.12136        -393.0794579   5.646   5.155   8.040  18.035
  15     -393.0794579 0.94726E-01    -392.9847319 0.26208E-01    -393.0109403   1.668   1.658   9.318  15.562
   9     -393.0109403  1.8912        -391.1197043  1.6986        -392.8183303  24.124  22.495   2.499  58.021
   8     -392.8183303 0.62939        -392.1889371  3.2528        -395.4417387  11.618  10.428   3.048  47.572
  14     -395.4417387 0.90701        -394.5347249 0.23315        -394.7678708   7.095   5.501   5.437  26.669

 Number of TS in the path       =     20
 Number of cycles               =     15

 Elapsed time=                               610.24
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            209522 time=         296.47 %= 48.6
 OPTIM> # of energy+gradient+Hessian calls=      3107 time=          14.41 %=  2.4
