
 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)@comp32.ch.
                 Created on  5/28/12 at 13: 6: 2 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=    -381.3469114     RMS force=    0.9354232431E-06
 OPTIM> Final energy  =    -385.2780020     RMS force=    0.9419005855E-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=    0.31828E+06
 decide> The unconnected minima in the chain and their distances are:
     2       68.28     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9257.673709    
 Double-ended search iterations= 1233 RMS= 2.9808 Dev= 0.09% S= 70.09 time= 30.99
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   9.55

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1567 steps. Energy=    -385.7374199       time=       8.94
 Minus side of path:                    1002 steps. Energy=    -381.3469114       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7374199  11.762         -373.9749899  7.3719         -381.3469114  63.816  57.218   1.828  79.308
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.11635E+06
 decide> The unconnected minima in the chain and their distances are:
     2       48.82     3 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 3_S using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1192.755173    
 Double-ended search iterations= 1195 RMS= 1.5111 Dev= 0.07% S= 49.88 time= 22.32
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  10.07

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     877 steps. Energy=    -386.4626072       time=       3.30
 Minus side of path:                     867 steps. Energy=    -386.3724207       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4626072 0.10789         -386.3547126 0.17708E-01     -386.3724207   1.058   1.055  40.761   3.557
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.10388E+06
 decide> The unconnected minima in the chain and their distances are:
     2       44.90     5     4       23.74     3 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 5_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 926 RMS= 2.2544 Dev= 0.04% S= 46.00 time= 16.69
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=  10.26

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     925 steps. Energy=    -389.4288490       time=       3.00
 Minus side of path:                     912 steps. Energy=    -389.5240203       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4288490 0.16162E-01     -389.4126867 0.11133         -389.5240203   1.039   1.036  40.351   3.593
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_S and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 245 RMS= 2.7194 Dev= 0.89% S= 23.99 time= 2.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.25

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     969 steps. Energy=    -386.4626072       time=       2.82
 Minus side of path:                     983 steps. Energy=    -388.4334003       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4626072  1.4684         -384.9942018  3.4392         -388.4334003  18.635  16.657   2.809  51.614
        Known (#4)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     68414.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.74     6     7       32.26     5     8       14.21     3 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 6_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 328 RMS= 24.9721 Dev= 20.73% S= 48.32 time= 4.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        197
 DNEB run yielded 1 true transition state(s) time=  21.77

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1466 steps. Energy=    -389.5240203       time=       5.86
 Minus side of path:                     991 steps. Energy=    -387.0788462       time=       3.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  4.4801         -385.0439261  2.0349         -387.0788462  41.673  38.288   1.893  76.606
        Known (#7)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 5_U and 7_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 345 RMS= 42.8142 Dev= 17.51% S= 73.65 time= 4.54
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   9.35

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1038 steps. Energy=    -388.4462124       time=       2.71
 Minus side of path:                     986 steps. Energy=    -389.4288490       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4462124  3.7127         -384.7334970  4.6954         -389.4288490  23.476  21.723   2.532  57.271
        *NEW* (Placed in 10)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.4966 Dev= 0.75% S= 14.31 time= 0.72
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     944 steps. Energy=    -388.4334003       time=       2.46
 Minus side of path:                    1020 steps. Energy=    -385.7374199       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4334003  2.8795         -385.5538922 0.18353         -385.7374199  14.747  14.208   1.847  78.523
        Known (#8)                                              Known (#3)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     19629.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.36     9    10       24.80     5 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.0882 Dev= 0.17% S= 16.52 time= 0.73
 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=  28.55

 tryconnect> 245-iteration DNEB run for minima 5_S and 10_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 249 RMS= 35.1454 Dev= 32.64% S= 98.76 time= 2.50
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  30.21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     24320.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.36     9    10       24.97     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 9_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0232 Dev= 4.83% S= 23.26 time= 24.70
 Following    2 images are candidates for TS:    2   14  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   9.30
 isnewts> transition state is the same as number        5 energy=     -385.0439261078
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     933 steps. Energy=    -385.2780020       time=       2.69
 Minus side of path:                    1430 steps. Energy=    -389.5240203       time=       8.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2780020 0.15618         -385.1218190  4.4022         -389.5240203  33.712  31.907   1.811  80.080
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1488 steps. Energy=    -389.5240203       time=       7.06
 Minus side of path:                     991 steps. Energy=    -387.0788462       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  4.4801         -385.0439261  2.0349         -387.0788462  41.673  38.288   1.895  76.524
        Known (#7)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 245-iteration DNEB run for minima 4_S and 10_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 24.6669 Dev= 30.23% S= 77.83 time= 2.42
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):         86
 DNEB run yielded 2 true transition state(s) time=  21.23
 isnewts> transition state is the same as number        4 energy=     -384.9942017808
 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:                     989 steps. Energy=    -388.4334003       time=       3.55
 Minus side of path:                     998 steps. Energy=    -386.4626072       time=       4.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4334003  3.4392         -384.9942018  1.4684         -386.4626072  18.635  16.657   2.808  51.636
        Known (#8)                                              Known (#4)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     902 steps. Energy=    -388.4462124       time=       2.09
 Minus side of path:                     929 steps. Energy=    -388.5476299       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4462124 0.13342E-01     -388.4328700 0.11476         -388.5476299   1.037   1.034  39.823   3.641
        Known (#10)                                             *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     15065.    
 decide> The unconnected minima in the chain and their distances are:
    11       24.70     5 
 

 tryconnect> 245-iteration DNEB run for minima 5_S and 11_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 262 RMS= 31.9527 Dev= 26.47% S= 62.58 time= 2.53
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.84
 isnewts> transition state is the same as number       11 energy=     -388.4328700390
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     907 steps. Energy=    -388.4462124       time=       2.64
 Minus side of path:                     955 steps. Energy=    -388.5476299       time=       3.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4462124 0.13342E-01     -388.4328700 0.11476         -388.5476299   1.037   1.034  39.816   3.642
        Known (#10)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     15302.    
 decide> The unconnected minima in the chain and their distances are:
    11       24.83     4 
 

 tryconnect> 245-iteration DNEB run for minima 4_S and 11_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 31.8738 Dev= 38.28% S= 64.53 time= 2.47
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):        118
 Converged to TS (number of iterations):        118
 DNEB run yielded 2 true transition state(s) time=  19.88
 isnewts> transition state is the same as number        4 energy=     -384.9942017808
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     956 steps. Energy=    -389.5240203       time=       2.96
 Minus side of path:                    1044 steps. Energy=    -388.5476299       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5240203  4.6918         -384.8322054  3.7154         -388.5476299  23.500  21.754   2.529  57.336
        Known (#7)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     19031.    
 decide> The unconnected minima in the chain and their distances are:
    11       26.70     8 
 

 tryconnect> 280-iteration DNEB run for minima 8_S and 11_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 280 RMS= 2.3700 Dev= 1.41% S= 27.03 time= 3.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   8.67

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     946 steps. Energy=    -388.4485784       time=       3.89
 Minus side of path:                     957 steps. Energy=    -388.5476299       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4485784  1.4193         -387.0292854  1.5183         -388.5476299   9.503   9.366   9.257  15.663
        *NEW* (Placed in 12)                                    Known (#11)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     11444.    
 decide> The unconnected minima in the chain and their distances are:
    12       22.54     8 
 

 tryconnect> 210-iteration DNEB run for minima 8_S and 12_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 210 RMS= 0.1716 Dev= 0.64% S= 22.62 time= 1.72
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   8.71

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     976 steps. Energy=    -388.4334003       time=       3.26
 Minus side of path:                    1003 steps. Energy=    -385.7549677       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4334003  2.9893         -385.4440924 0.31088         -385.7549677  19.237  18.391   2.553  56.799
        Known (#8)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13287.    
 decide> The unconnected minima in the chain and their distances are:
    12       23.69     5 
 

 tryconnect> 245-iteration DNEB run for minima 5_S and 12_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 43.9096 Dev= 32.64% S= 78.64 time= 2.39
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):        100
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  14.46
 isnewts> transition state is the same as number       14 energy=     -387.0292854154
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     993 steps. Energy=    -384.5806903       time=       2.42
 Minus side of path:                     937 steps. Energy=    -386.3724207       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5806903  2.7501         -381.8305857  4.5418         -386.3724207  19.360  12.848   6.021  24.081
        *NEW* (Placed in 14)                                    Known (#5)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     970 steps. Energy=    -388.4485784       time=       2.40
 Minus side of path:                     979 steps. Energy=    -388.5476299       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4485784  1.4193         -387.0292854  1.5183         -388.5476299   9.503   9.366   9.248  15.679
        Known (#12)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     13325.    
 decide> The unconnected minima in the chain and their distances are:
    12       23.71     4 
 

 tryconnect> 245-iteration DNEB run for minima 4_S and 12_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 28.2759 Dev= 28.47% S= 78.85 time= 2.36
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):        109
 DNEB run yielded 2 true transition state(s) time=  13.22
 isnewts> transition state is the same as number       14 energy=     -387.0292854154
 tryconnect> Will not repeat search for TS      1 same as TS     14

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     983 steps. Energy=    -386.2793071       time=       3.00
 Minus side of path:                    1043 steps. Energy=    -388.4485784       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2793071 0.95399         -385.3253134  3.1233         -388.4485784  24.650  24.195   2.069  70.073
        *NEW* (Placed in 15)                                    Known (#12)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     909.35    
 decide> The unconnected minima in the chain and their distances are:
    15        9.69     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 9.1675 Dev= 62.22% S= 10.57 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   7.95

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     908 steps. Energy=    -388.4334003       time=       2.25
 Minus side of path:                    1088 steps. Energy=    -389.2010987       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4334003 0.65289         -387.7805086  1.4206         -389.2010987  21.806  17.164   2.147  67.526
        Known (#8)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1818.7    
 decide> The unconnected minima in the chain and their distances are:
    15        9.69     8 
 

 tryconnect> 770-iteration DNEB run for minima 8_S and 15_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 770 RMS= 0.0167 Dev= 3.35% S= 11.87 time= 22.00
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.25

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     942 steps. Energy=    -386.2793071       time=       2.21
 Minus side of path:                    1002 steps. Energy=    -388.4334003       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2793071 0.87406E-01     -386.1919009  2.2415         -388.4334003  10.164   9.688   7.081  20.478
        Known (#15)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -381.3469114  7.3719        -373.9749899  11.762        -385.7374199  63.816  57.218   1.828  79.308
   7     -385.7374199 0.18353        -385.5538922  2.8795        -388.4334003  14.747  14.208   1.847  78.523
  20     -388.4334003  2.2415        -386.1919009 0.87406E-01    -386.2793071  10.164   9.688   7.081  20.478
  18     -386.2793071 0.95399        -385.3253134  3.1233        -388.4485784  24.650  24.195   2.069  70.073
  14     -388.4485784  1.4193        -387.0292854  1.5183        -388.5476299   9.503   9.366   9.257  15.663
  11     -388.5476299 0.11476        -388.4328700 0.13342E-01    -388.4462124   1.037   1.034  39.823   3.641
   6     -388.4462124  3.7127        -384.7334970  4.6954        -389.4288490  23.476  21.723   2.532  57.271
   3     -389.4288490 0.16162E-01    -389.4126867 0.11133        -389.5240203   1.039   1.036  40.351   3.593
   8     -389.5240203  4.4022        -385.1218190 0.15618        -385.2780020  33.712  31.907   1.811  80.080

 Number of TS in the path       =      9
 Number of cycles               =     14

 Elapsed time=                               532.13
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            181715 time=         235.00 %= 44.2
 OPTIM> # of energy+gradient+Hessian calls=      2297 time=          11.91 %=  2.2
