
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 12:35: 3 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=    -390.5175870     RMS force=    0.9703403158E-06
 OPTIM> Final energy  =    -388.4997561     RMS force=    0.9256327552E-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=     33129.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.12     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 315 RMS= 0.1525 Dev= 3.56% S= 39.30 time= 4.16
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.27

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1113 steps. Energy=    -386.7450603       time=       4.41
 Minus side of path:                     939 steps. Energy=    -390.0471823       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.512  23.737   3.878  37.390
        *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      3 steps with      2 missing connections, weight=     12208.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3       16.79     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.5160 Dev= 0.78% S= 23.11 time= 1.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.67
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1120 steps. Energy=    -386.7450603       time=       5.93
 Minus side of path:                     918 steps. Energy=    -390.0471823       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.521  23.744   3.864  37.526
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4787 Dev= 1.12% S= 19.54 time= 1.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.14

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1193 steps. Energy=    -390.2996763       time=       3.58
 Minus side of path:                     951 steps. Energy=    -387.1839386       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2996763  11.658         -378.6413026  8.5426         -387.1839386  28.751  25.674   4.100  35.364
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     21250.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3        8.63     6     6       17.83     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.1166 Dev= 5.29% S= 28.52 time= 26.38
 Following    2 images are candidates for TS:    3   14  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   6.19
 isnewts> transition state is the same as number        1 energy=     -379.6579590614
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     795 steps. Energy=    -388.1845071       time=       1.78
 Minus side of path:                     822 steps. Energy=    -388.4997561       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071  1.0323         -387.1522007  1.3476         -388.4997561   9.535   8.197   4.518  32.094
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0513 Dev= 0.01% S= 8.64 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.06

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     924 steps. Energy=    -387.1839386       time=       2.63
 Minus side of path:                     879 steps. Energy=    -386.7450603       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386 0.95658         -386.2273630 0.51770         -386.7450603   8.957   8.634   2.145  67.604
        Known (#6)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3433 Dev= 0.68% S= 20.06 time= 1.24
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.75
 isnewts> transition state is the same as number        3 energy=     -378.6413025863
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     933 steps. Energy=    -387.1839386       time=       2.67
 Minus side of path:                    1198 steps. Energy=    -390.2996763       time=       4.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386  8.5426         -378.6413026  11.658         -390.2996763  28.752  25.677   4.104  35.335
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     12682.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     4     5       19.28     1 
 

 tryconnect> 175-iteration DNEB run for minima 4_U and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.2013 Dev= 0.50% S= 21.12 time= 1.27
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.62
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1381 Dev= 0.70% S= 19.99 time= 1.27
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   9.80

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     819 steps. Energy=    -390.2799708       time=       2.21
 Minus side of path:                     861 steps. Energy=    -390.2996763       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2799708 0.65729E-01     -390.2142418 0.85434E-01     -390.2996763   2.153   2.137   7.290  19.889
        *NEW* (Placed in 8)                                     Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     18546.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     4     8       19.58     1 
 

 tryconnect> 805-iteration DNEB run for minima 4_U and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.1419 Dev= 3.39% S= 24.86 time= 26.33
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.18
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1488 Dev= 0.83% S= 20.42 time= 1.27
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.28

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     902 steps. Energy=    -389.2655605       time=       2.55
 Minus side of path:                     882 steps. Energy=    -390.2799708       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2655605 0.10113         -389.1644310  1.1155         -390.2799708   5.362   4.910   3.183  45.549
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     21173.    
 decide> The unconnected minima in the chain and their distances are:
     7       23.55     9     9       20.10     1 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 9_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.2924 Dev= 0.74% S= 28.13 time= 2.46
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.06
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 210-iteration DNEB run for minima 1_S and 9_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2229 Dev= 1.46% S= 21.37 time= 1.80
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):        121
 DNEB run yielded 2 true transition state(s) time=  23.19

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     960 steps. Energy=    -390.5614706       time=       3.14
 Minus side of path:                     898 steps. Energy=    -388.3880322       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5614706  2.1909         -388.3706114 0.17421E-01     -388.3880322  21.492  20.951   3.551  40.834
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1044 steps. Energy=    -389.1879720       time=       3.55
 Minus side of path:                    1081 steps. Energy=    -390.1844834       time=       4.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1879720  1.6274         -387.5605499  2.6239         -390.1844834  36.647  18.208   2.636  54.999
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     5968.3    
 decide> The unconnected minima in the chain and their distances are:
     7       16.56    13    13        6.24     4     9       10.57    11    10        1.07     1 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 13_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 1.3086 Dev= 1.03% S= 20.30 time= 0.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.23
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 4_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0815 Dev= 0.01% S= 6.27 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     810 steps. Energy=    -390.1844834       time=       2.96
 Minus side of path:                     840 steps. Energy=    -390.0471823       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1844834 0.17657         -390.0079160 0.39266E-01     -390.0471823   6.631   6.245   9.086  15.959
        Known (#13)                                             Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_U and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2336 Dev= 0.70% S= 10.94 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     958 steps. Energy=    -389.1879720       time=       2.49
 Minus side of path:                    1054 steps. Energy=    -389.8041112       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1879720 0.53562         -388.6523474  1.1518         -389.8041112  25.270  20.999   3.178  45.620
        Known (#12)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8532 Dev= 0.94% S= 1.09 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     911 steps. Energy=    -390.5175870       time=       3.06
 Minus side of path:                     889 steps. Energy=    -390.5614706       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5175870 0.24750E-01     -390.4928373 0.68633E-01     -390.5614706   1.085   1.068   5.470  26.511
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8826.0    
 decide> The unconnected minima in the chain and their distances are:
     2       19.28    13    12       11.84    11 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.2062 Dev= 0.81% S= 23.16 time= 1.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   6.57
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 105-iteration DNEB run for minima 11_S and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.1197 Dev= 1.04% S= 12.28 time= 0.44
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.58

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     961 steps. Energy=    -388.3880322       time=       3.72
 Minus side of path:                     978 steps. Energy=    -390.8754267       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3880322 0.40780         -387.9802319  2.8952         -390.8754267   3.634   3.232  12.485  11.614
        Known (#11)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     9891.6    
 decide> The unconnected minima in the chain and their distances are:
     7       16.56    13     9        9.30    15 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 13_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.1087 Dev= 4.74% S= 24.57 time= 26.16
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.74
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 9_U and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3796 Dev= 0.31% S= 9.49 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.33
 isnewts> transition state is the same as number       12 energy=     -388.6523474061
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     994 steps. Energy=    -389.1879720       time=       5.28
 Minus side of path:                    1032 steps. Energy=    -389.8041112       time=       3.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1879720 0.53562         -388.6523474  1.1518         -389.8041112  25.270  21.000   3.175  45.669
        Known (#12)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     14518.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.40    11 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 11_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1943 Dev= 1.24% S= 28.98 time= 2.41
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  10.24

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     893 steps. Energy=    -389.8041112       time=       2.72
 Minus side of path:                     943 steps. Energy=    -391.3684414       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.8041112 0.58070         -389.2234104  2.1450         -391.3684414   5.695   5.155   5.582  25.974
        Known (#14)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     14695.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.49    15 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 15_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1573 Dev= 0.68% S= 28.73 time= 2.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   6.50

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     957 steps. Energy=    -392.2852135       time=       2.98
 Minus side of path:                     948 steps. Energy=    -390.5885242       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2852135  10.579         -381.7058901  8.8826         -390.5885242  19.106  13.952  10.677  13.581
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     15015.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.28    13     6        3.20    18    17        8.67     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 13_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0753 Dev= 4.51% S= 29.07 time= 26.78
 Following    2 images are candidates for TS:    3   13  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   6.77
 isnewts> transition state is the same as number        4 energy=     -387.1522006856
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     796 steps. Energy=    -388.1845071       time=       2.35
 Minus side of path:                     820 steps. Energy=    -388.4997561       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071  1.0323         -387.1522007  1.3476         -388.4997561   9.535   8.197   4.520  32.082
        Known (#7)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2857 Dev= 2.05% S= 3.55 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   5.50

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     876 steps. Energy=    -387.1839386       time=       2.27
 Minus side of path:                     955 steps. Energy=    -390.5885242       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386 0.50554         -386.6783964  3.9101         -390.5885242   7.488   3.198  20.070   7.225
        Known (#6)                                              Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2345 Dev= 0.19% S= 8.77 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.07
 isnewts> transition state is the same as number       13 energy=     -390.4928373419
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     932 steps. Energy=    -390.5175870       time=       3.01
 Minus side of path:                     906 steps. Energy=    -390.5614706       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5175870 0.24750E-01     -390.4928373 0.68633E-01     -390.5614706   1.085   1.068   5.470  26.511
        Known (#1)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     16546.    
 decide> The unconnected minima in the chain and their distances are:
     7       25.14     8    17        8.70    10 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 8_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.7119 Dev= 0.85% S= 28.82 time= 2.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.33
 isnewts> transition state is the same as number        1 energy=     -379.6579590616
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 10_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1610 Dev= 0.18% S= 8.79 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     942 steps. Energy=    -390.5614706       time=       2.29
 Minus side of path:                     953 steps. Energy=    -391.5187369       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5614706  1.0809         -389.4805416  2.0382         -391.5187369   6.895   6.610   5.781  25.081
        Known (#10)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     16628.    
 decide> The unconnected minima in the chain and their distances are:
     7       25.45     3    17        5.18    19 
 

 tryconnect> 245-iteration DNEB run for minima 3_U and 7_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1379 Dev= 1.04% S= 27.93 time= 2.49
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   8.76

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     890 steps. Energy=    -386.6286818       time=       3.35
 Minus side of path:                     911 steps. Energy=    -391.1463113       time=       4.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.40092         -386.2277654  4.9185         -391.1463113  12.146   9.299  22.452   6.458
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     799 steps. Energy=    -388.1845071       time=       3.06
 Minus side of path:                     933 steps. Energy=    -391.1463113       time=       3.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071 0.31506         -387.8694426  3.2769         -391.1463113  25.550  24.936   6.023  24.073
        Known (#7)                                              Known (#21)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1482 Dev= 0.04% S= 5.20 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     922 steps. Energy=    -391.5187369       time=       3.59
 Minus side of path:                     912 steps. Energy=    -392.2852135       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5187369 0.11413         -391.4046086 0.88060         -392.2852135   5.549   5.184   2.797  51.848
        Known (#19)                                             Known (#17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=    0.77522    
 decide> The unconnected minima in the chain and their distances are:
    20        0.92     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1270 Dev= 0.27% S= 0.93 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     815 steps. Energy=    -386.6286818       time=       3.05
 Minus side of path:                     885 steps. Energy=    -386.7450603       time=       3.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.91705E-03     -386.6277648 0.11730         -386.7450603   0.922   0.919  23.067   6.286
        Known (#20)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -390.5175870 0.24750E-01    -390.4928373 0.68633E-01    -390.5614706   1.085   1.068   5.470  26.511
  21     -390.5614706  1.0809        -389.4805416  2.0382        -391.5187369   6.895   6.610   5.781  25.081
  24     -391.5187369 0.11413        -391.4046086 0.88060        -392.2852135   5.549   5.184   2.797  51.848
  17     -392.2852135  10.579        -381.7058901  8.8826        -390.5885242  19.106  13.952  10.677  13.581
  19     -390.5885242  3.9101        -386.6783964 0.50554        -387.1839386   7.488   3.198  20.070   7.225
   5     -387.1839386 0.95658        -386.2273630 0.51770        -386.7450603   8.957   8.634   2.145  67.604
  25     -386.7450603 0.11730        -386.6277648 0.91705E-03    -386.6286818   0.922   0.919  23.067   6.286
  22     -386.6286818 0.40092        -386.2277654  4.9185        -391.1463113  12.146   9.299  22.452   6.458
  23     -391.1463113  3.2769        -387.8694426 0.31506        -388.1845071  25.550  24.936   6.023  24.073
   4     -388.1845071  1.0323        -387.1522007  1.3476        -388.4997561   9.535   8.197   4.518  32.094

 Number of TS in the path       =     10
 Number of cycles               =     15

 Elapsed time=                               472.14
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            175192 time=         242.25 %= 51.3
 OPTIM> # of energy+gradient+Hessian calls=      1294 time=           6.68 %=  1.4
