
 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)@comp29.ch.
                 Created on  5/28/12 at 12:34:52 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=    -382.5778709     RMS force=    0.9145652330E-06
 OPTIM> Final energy  =    -395.2600773     RMS force=    0.8885691358E-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=     95957.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.78     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 455 RMS= 0.3078 Dev= 2.78% S= 59.56 time= 7.96
 Following    3 images are candidates for TS:    3    8   10  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):        125
 Converged to TS (number of iterations):        132
 DNEB run yielded 3 true transition state(s) time=  27.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     974 steps. Energy=    -381.3869150       time=       3.33
 Minus side of path:                     996 steps. Energy=    -384.3755853       time=       3.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3869150  1.2247         -380.1621763  4.2134         -384.3755853  24.980  22.275  12.761  11.363
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     986 steps. Energy=    -385.3393148       time=       2.58
 Minus side of path:                    1022 steps. Energy=    -391.1491754       time=       3.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3393148  1.3326         -384.0067501  7.1424         -391.1491754  20.399  16.675   8.704  16.658
        *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:                     929 steps. Energy=    -393.8102779       time=       3.09
 Minus side of path:                    1022 steps. Energy=    -393.3244393       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8102779  2.6914         -391.1188755  2.2056         -393.3244393  19.049  17.301   2.699  53.732
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     24217.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.28     6     5       28.51     4     3        6.14     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4372 Dev= 0.62% S= 9.66 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  15.51

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1009 steps. Energy=    -391.1491754       time=       3.56
 Minus side of path:                     955 steps. Energy=    -391.5087932       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1491754  2.0335         -389.1156636  2.3931         -391.5087932  31.606  28.956   2.084  69.577
        Known (#6)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 4_U and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0514 Dev= 0.45% S= 29.42 time= 3.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        230
 DNEB run yielded 1 true transition state(s) time=  17.79

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     847 steps. Energy=    -383.9464031       time=       2.31
 Minus side of path:                     947 steps. Energy=    -384.3755853       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9464031 0.13026E-02     -383.9451005 0.43048         -384.3755853  10.437  10.152   3.427  42.315
        *NEW* (Placed in 10)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1749 Dev= 0.56% S= 6.63 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.46

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     963 steps. Energy=    -381.3869150       time=       3.37
 Minus side of path:                    1004 steps. Energy=    -382.5778709       time=       3.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3869150  1.9209         -379.4660151  3.1119         -382.5778709   7.736   6.144  28.454   5.096
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     41544.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.08     8     7       34.54     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2982 Dev= 0.51% S= 7.69 time= 0.21
 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=  18.26

 tryconnect> 350-iteration DNEB run for minima 4_S and 7_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 350 RMS= 0.3645 Dev= 5.24% S= 42.59 time= 4.70
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         77
 DNEB run yielded 2 true transition state(s) time=  13.04

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     987 steps. Energy=    -384.3755853       time=       3.23
 Minus side of path:                     975 steps. Energy=    -388.5792498       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3755853  1.8049         -382.5706549  6.0086         -388.5792498  17.461  14.954  13.742  10.551
        Known (#4)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1183 steps. Energy=    -387.0181563       time=       3.74
 Minus side of path:                     999 steps. Energy=    -386.1036938       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0181563  1.5966         -385.4215611 0.68213         -386.1036938  28.828  27.136   2.088  69.438
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1019.0    
 decide> The unconnected minima in the chain and their distances are:
     2        7.08     8     7        5.03    12    13        5.68    11 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 8_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 560 RMS= 0.0607 Dev= 3.48% S= 10.32 time= 13.22
 Following    3 images are candidates for TS:    1    6   11  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):        202
 DNEB run yielded 3 true transition state(s) time=  32.86
 isnewts> transition state is the same as number        9 energy=     -395.2480121759
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     897 steps. Energy=    -395.2600773       time=       2.89
 Minus side of path:                     883 steps. Energy=    -395.3153228       time=       3.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.2600773 0.12065E-01     -395.2480122 0.67311E-01     -395.3153228   3.092   3.014   2.300  63.040
        Known (#2)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     908 steps. Energy=    -395.2600773       time=       2.87
 Minus side of path:                     874 steps. Energy=    -395.3153228       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.2600773 0.12065E-01     -395.2480122 0.67311E-01     -395.3153228   3.092   3.014   2.300  63.038
        Known (#2)                                              Known (#14)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     904 steps. Energy=    -393.3124776       time=       3.03
 Minus side of path:                     890 steps. Energy=    -393.4925110       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.3124776 0.72203         -392.5904450 0.90207         -393.4925110  11.708  10.578   4.392  33.017
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2542 Dev= 1.73% S= 5.81 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     949 steps. Energy=    -387.0181563       time=       2.96
 Minus side of path:                    1144 steps. Energy=    -394.4018704       time=       4.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0181563  1.1371         -385.8810393  8.5208         -394.4018704  17.104  16.030   5.663  25.607
        Known (#12)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3850 Dev= 0.28% S= 6.04 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.19
 isnewts> transition state is the same as number        8 energy=     -385.4215610658
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1005 steps. Energy=    -386.1036938       time=       2.99
 Minus side of path:                    1180 steps. Energy=    -387.0181563       time=       4.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1036938 0.68213         -385.4215611  1.5966         -387.0181563  28.828  27.136   2.088  69.452
        Known (#13)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     453.05    
 decide> The unconnected minima in the chain and their distances are:
     2        4.42    17    13        5.68    11 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4659 Dev= 0.71% S= 4.91 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     790 steps. Energy=    -394.4018704       time=       2.42
 Minus side of path:                     864 steps. Energy=    -394.4167959       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4018704 0.52734E-04     -394.4018177 0.14978E-01     -394.4167959   4.142   4.138   2.076  69.842
        Known (#17)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 11_S and 13_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 455 RMS= 0.0573 Dev= 4.44% S= 7.79 time= 7.76
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     968 steps. Energy=    -388.5792498       time=       2.30
 Minus side of path:                     972 steps. Energy=    -390.0000778       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5792498  6.4177         -382.1615736  7.8385         -390.0000778   8.866   5.874  16.381   8.852
        Known (#11)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     578.55    
 decide> The unconnected minima in the chain and their distances are:
    14        3.06    18    13        5.68    11 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4579 Dev= 0.67% S= 3.60 time= 0.21
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   6.09

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     889 steps. Energy=    -394.4167959       time=       2.14
 Minus side of path:                     805 steps. Energy=    -393.6722697       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4167959 0.75363         -393.6631657 0.91040E-02     -393.6722697   8.594   8.096   4.170  34.770
        Known (#18)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 11_S and 13_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 805 RMS= 0.0821 Dev= 5.16% S= 11.52 time= 24.38
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   8.42
 isnewts> transition state is the same as number       15 energy=     -382.1615735991
 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:                    1001 steps. Energy=    -388.5792498       time=       4.08
 Minus side of path:                     977 steps. Energy=    -390.0000778       time=       3.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5792498  6.4177         -382.1615736  7.8385         -390.0000778   8.866   5.875  16.092   9.011
        Known (#11)                                             Known (#19)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     961 steps. Energy=    -390.0000778       time=       2.89
 Minus side of path:                     950 steps. Energy=    -386.1036938       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0000778  5.3244         -384.6756673  1.4280         -386.1036938   9.612   8.955   6.824  21.247
        Known (#19)                                             Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     36.964    
 decide> The unconnected minima in the chain and their distances are:
     2        3.33    18 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3869 Dev= 1.31% S= 3.89 time= 0.21
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.47
 isnewts> transition state is the same as number       14 energy=     -394.4018176742
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     776 steps. Energy=    -394.4018704       time=       2.72
 Minus side of path:                     884 steps. Energy=    -394.4167960       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4018704 0.52734E-04     -394.4018177 0.14978E-01     -394.4167960   4.142   4.138   2.076  69.852
        Known (#17)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     57.583    
 decide> The unconnected minima in the chain and their distances are:
    14        3.06    18 
 

 tryconnect> 245-iteration DNEB run for minima 14_F and 18_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 245 RMS= 0.1371 Dev= 5.96% S= 3.95 time= 2.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   5.01

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     974 steps. Energy=    -394.4018704       time=       3.52
 Minus side of path:                     956 steps. Energy=    -391.1491754       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4018704  8.7483         -385.6536054  5.4956         -391.1491754   8.144   6.835   9.389  15.443
        Known (#17)                                             Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     73.927    
 decide> The unconnected minima in the chain and their distances are:
     2        3.33    18 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 18_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.2600 Dev= 19.50% S= 5.98 time= 2.51
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     943 steps. Energy=    -394.4018704       time=       2.41
 Minus side of path:                     906 steps. Energy=    -393.9840406       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.4018704 0.80252         -393.5993546 0.38469         -393.9840406   5.591   5.481   4.097  35.396
        Known (#17)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     86.374    
 decide> The unconnected minima in the chain and their distances are:
    14        3.06    18 
 

 tryconnect> 455-iteration DNEB run for minima 14_F and 18_S using 13 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 455 RMS= 0.0506 Dev= 7.55% S= 5.75 time= 8.88
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   6.51
 isnewts> transition state is the same as number       20 energy=     -385.6536054437
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     946 steps. Energy=    -387.2809590       time=       3.79
 Minus side of path:                     959 steps. Energy=    -391.1491754       time=       3.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2809590  1.6274         -385.6536054  5.4956         -391.1491754   4.597   3.108  13.503  10.739
        *NEW* (Placed in 22)                                    Known (#6)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.89    
 decide> The unconnected minima in the chain and their distances are:
     2        3.33    18 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 18_S using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 490 RMS= 0.2281 Dev= 5.92% S= 5.60 time= 10.21
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.17

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     925 steps. Energy=    -393.9840406       time=       2.86
 Minus side of path:                    1116 steps. Energy=    -395.2600773       time=       4.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9840406  8.5461         -385.4379398  9.8221         -395.2600773  12.367   7.085   3.959  36.630
        Known (#21)                                             Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -382.5778709  3.1119        -379.4660151  1.9209        -381.3869150   7.736   6.144  28.454   5.096
   1     -381.3869150  1.2247        -380.1621763  4.2134        -384.3755853  24.980  22.275  12.761  11.363
   7     -384.3755853  1.8049        -382.5706549  6.0086        -388.5792498  17.461  14.954  13.742  10.551
  15     -388.5792498  6.4177        -382.1615736  7.8385        -390.0000778   8.866   5.874  16.381   8.852
  18     -390.0000778  5.3244        -384.6756673  1.4280        -386.1036938   9.612   8.955   6.824  21.247
   8     -386.1036938 0.68213        -385.4215611  1.5966        -387.0181563  28.828  27.136   2.088  69.438
  12     -387.0181563  1.1371        -385.8810393  8.5208        -394.4018704  17.104  16.030   5.663  25.607
  21     -394.4018704 0.80252        -393.5993546 0.38469        -393.9840406   5.591   5.481   4.097  35.396
  23     -393.9840406  8.5461        -385.4379398  9.8221        -395.2600773  12.367   7.085   3.959  36.630

 Number of TS in the path       =      9
 Number of cycles               =     11

 Elapsed time=                               420.15
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            133026 time=         181.95 %= 43.3
 OPTIM> # of energy+gradient+Hessian calls=      1764 time=           8.82 %=  2.1
