
 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)@comp21.ch.
                 Created on  5/28/12 at 13: 5:58 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=    -388.7877538     RMS force=    0.9570138384E-06
 OPTIM> Final energy  =    -381.1071125     RMS force=    0.9892965902E-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=     97309.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 918 RMS= 1.4993 Dev= 0.05% S= 46.95 time= 14.80
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.90

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1021 steps. Energy=    -384.7638909       time=       3.32
 Minus side of path:                     988 steps. Energy=    -385.2811510       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  2.6334         -382.1304452  3.1507         -385.2811510   6.115   5.306  35.814   4.049
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     43786.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.57     3     3       20.98     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 1927 RMS= 1.4520 Dev= 0.05% S= 32.92 time= 21.34
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=   9.20

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1025 steps. Energy=    -384.7879356       time=       2.31
 Minus side of path:                    1577 steps. Energy=    -393.0273856       time=       5.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7879356 0.43697         -384.3509667  8.6764         -393.0273856  56.105  47.417   1.921  75.500
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 210 RMS= 1.8773 Dev= 1.06% S= 21.40 time= 1.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.49

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1021 steps. Energy=    -388.2900369       time=       2.54
 Minus side of path:                    1012 steps. Energy=    -389.1847253       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2900369  2.2656         -386.0244013  3.1603         -389.1847253  14.227  11.595   3.598  40.299
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     43619.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.42     5     5        1.16     3     4       21.22     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 5_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 1080 RMS= 1.7198 Dev= 0.02% S= 32.75 time= 11.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  13.23

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1013 steps. Energy=    -384.7638909       time=       2.27
 Minus side of path:                    1775 steps. Energy=    -397.0054259       time=       7.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909 0.59135         -384.1725379  12.833         -397.0054259  57.550  46.676   1.895  76.537
        Known (#3)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0093 Dev= 0.33% S= 1.16 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.96

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1004 steps. Energy=    -384.7879356       time=       2.28
 Minus side of path:                     967 steps. Energy=    -384.7638909       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7879356 0.27188E-01     -384.7607480 0.31429E-02     -384.7638909   1.163   1.161   2.747  52.793
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.2076 Dev= 0.69% S= 21.44 time= 1.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   6.36
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 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:                    1009 steps. Energy=    -388.2900369       time=       2.40
 Minus side of path:                     998 steps. Energy=    -389.1847253       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2900369  2.2656         -386.0244013  3.1603         -389.1847253  14.227  11.595   3.595  40.328
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     45746.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.89     4     5       21.65     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 4_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 1339 RMS= 2.1923 Dev= 0.10% S= 33.55 time= 14.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.28

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     989 steps. Energy=    -385.1750688       time=       2.15
 Minus side of path:                     988 steps. Energy=    -382.2270971       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1750688  3.9012         -381.2738727 0.95322         -382.2270971   7.787   6.076   3.248  44.647
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 5_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 210 RMS= 0.2871 Dev= 0.74% S= 22.00 time= 1.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   7.57
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     64488.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.56    11    11       35.18     4     3       20.98     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.2476 Dev= 1.00% S= 13.96 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   7.04

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1120 steps. Energy=    -385.1750688       time=       4.41
 Minus side of path:                    1021 steps. Energy=    -381.2537041       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1750688  4.2002         -380.9748738 0.27883         -381.2537041  20.660  19.205   1.882  77.035
        Known (#10)                                             *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 4_U and 11_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 1571 RMS= 1.3114 Dev= 0.02% S= 35.44 time= 18.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  11.68

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1005 steps. Energy=    -385.2811510       time=       3.72
 Minus side of path:                    1009 steps. Energy=    -384.3680078       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2811510  3.3740         -381.9071965  2.4608         -384.3680078   6.107   5.260  23.883   6.071
        Known (#4)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0267 Dev= 4.60% S= 26.61 time= 22.94
 Following    3 images are candidates for TS:    7   11   18  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         19
 DNEB run yielded 3 true transition state(s) time=  15.95
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        1 energy=     -382.1304452441
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1796 steps. Energy=    -397.5213862       time=      10.85
 Minus side of path:                    1034 steps. Energy=    -385.2637368       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5213862  12.836         -384.6856012 0.57814         -385.2637368  62.224  47.166   1.901  76.294
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     992 steps. Energy=    -384.7638909       time=       3.44
 Minus side of path:                    1005 steps. Energy=    -385.2811510       time=       3.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  2.6334         -382.1304452  3.1507         -385.2811510   6.115   5.306  35.894   4.040
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      4 missing connections, weight=     40582.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.51    12    12       31.73    13     4        1.19    15    15       20.51     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0472 Dev= 0.39% S= 2.52 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   4.00

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     987 steps. Energy=    -381.1604994       time=       3.63
 Minus side of path:                    1000 steps. Energy=    -381.2537041       time=       3.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1604994 0.16828E-01     -381.1436711 0.11003         -381.2537041   1.036   1.033  39.663   3.656
        *NEW* (Placed in 16)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 12_U and 13_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 342 RMS= 102.0780 Dev= 27.84% S= 149.54 time= 3.65
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):        184
 DNEB run yielded 2 true transition state(s) time=  21.70

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1063 steps. Energy=    -385.8015074       time=       2.62
 Minus side of path:                    1043 steps. Energy=    -381.3226583       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8015074  6.8179         -378.9836386  2.3390         -381.3226583  38.604  34.805   1.744  83.163
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1365 steps. Energy=    -385.7280441       time=       4.57
 Minus side of path:                    1021 steps. Energy=    -382.1957454       time=       3.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7280441  4.9805         -380.7475803  1.4482         -382.1957454  32.551  31.979   1.897  76.448
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0099 Dev= 0.24% S= 1.19 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1018 steps. Energy=    -385.2811510       time=       3.40
 Minus side of path:                    1005 steps. Energy=    -385.2637368       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2811510 0.22216E-01     -385.2589349 0.48018E-02     -385.2637368   1.191   1.190   2.715  53.411
        Known (#4)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 15_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 210 RMS= 0.1088 Dev= 0.75% S= 20.69 time= 1.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  10.34
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     16959.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56    18    17       10.48    19    19       25.07     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0288 Dev= 0.21% S= 3.56 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.95
 isnewts> transition state is the same as number       12 energy=     -381.1436711151
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     999 steps. Energy=    -381.2537041       time=       4.26
 Minus side of path:                    1003 steps. Energy=    -381.1604994       time=       4.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.11003         -381.1436711 0.16828E-01     -381.1604994   1.036   1.033  39.663   3.656
        Known (#12)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 17_U and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.9230 Dev= 3.61% S= 10.91 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.79

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     944 steps. Energy=    -386.0342856       time=       2.21
 Minus side of path:                     972 steps. Energy=    -386.1359640       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0342856 0.28835E-02     -386.0314020 0.10456         -386.1359640   1.758   1.733   2.580  56.201
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 19_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 245 RMS= 0.5075 Dev= 0.35% S= 25.72 time= 2.13
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   6.40
 isnewts> transition state is the same as number        9 energy=     -381.9071964624
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     995 steps. Energy=    -384.3680078       time=       2.27
 Minus side of path:                    1000 steps. Energy=    -385.2811510       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3680078  2.4608         -381.9071965  3.3740         -385.2811510   6.107   5.260  23.887   6.070
        Known (#13)                                             Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     19398.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56    18    17        8.59    22    21       26.53     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 18_U using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 280 RMS= 0.0200 Dev= 0.83% S= 3.72 time= 2.57
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     976 steps. Energy=    -381.1071125       time=       3.13
 Minus side of path:                     995 steps. Energy=    -381.2003065       time=       3.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1071125 0.16836E-01     -381.0902763 0.11003         -381.2003065   1.037   1.034  39.543   3.667
        Known (#2)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.0688 Dev= 0.45% S= 8.60 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.27
 isnewts> transition state is the same as number       17 energy=     -386.0314020473
 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:                     942 steps. Energy=    -386.0342856       time=       3.49
 Minus side of path:                     961 steps. Energy=    -386.1359640       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0342856 0.28835E-02     -386.0314020 0.10456         -386.1359640   1.758   1.733   2.580  56.202
        Known (#21)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 21_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 245 RMS= 0.2936 Dev= 0.44% S= 27.41 time= 2.17
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   8.70

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1539 steps. Energy=    -397.0054259       time=       6.93
 Minus side of path:                     944 steps. Energy=    -387.5456079       time=       3.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.0054259  9.8721         -387.1333524 0.41226         -387.5456079  45.850  41.937   2.228  65.090
        Known (#9)                                              *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     13676.    
 decide> The unconnected minima in the chain and their distances are:
    23        3.27    18    17        8.72    21    21       21.80    24    24       13.78     1 
 

 tryconnect> 70-iteration DNEB run for minima 18_U and 23_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0225 Dev= 0.36% S= 3.27 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.99

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     993 steps. Energy=    -381.2537041       time=       2.75
 Minus side of path:                    1008 steps. Energy=    -381.2003065       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.466
        Known (#12)                                             Known (#23)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.1279 Dev= 1.48% S= 8.73 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     993 steps. Energy=    -386.1359640       time=       3.20
 Minus side of path:                     960 steps. Energy=    -385.8015074       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1359640 0.37843         -385.7575314 0.43976E-01     -385.8015074   8.893   8.592   1.875  77.329
        Known (#22)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 21_U and 24_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 210 RMS= 0.5966 Dev= 0.60% S= 21.92 time= 1.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.37

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     996 steps. Energy=    -387.3665933       time=       3.35
 Minus side of path:                     972 steps. Energy=    -386.0342856       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3665933  2.2472         -385.1193646 0.91492         -386.0342856  20.838  17.343   2.212  65.563
        *NEW* (Placed in 25)                                    Known (#21)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 24_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.3524 Dev= 0.98% S= 14.71 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   8.37
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 25 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     6230.6    
 decide> The unconnected minima in the chain and their distances are:
    23        3.27    18    25       18.33     1 
 

 tryconnect> 245-iteration DNEB run for minima 18_U and 23_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 245 RMS= 0.0134 Dev= 0.53% S= 3.29 time= 2.01
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.75
 isnewts> transition state is the same as number       22 energy=     -381.1972191804
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     998 steps. Energy=    -381.2537041       time=       2.21
 Minus side of path:                     996 steps. Energy=    -381.2003065       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.464
        Known (#12)                                             Known (#23)
 Alternative path found between members of the F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 25_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 175 RMS= 0.2979 Dev= 1.03% S= 19.34 time= 1.09
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   4.83

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     965 steps. Energy=    -388.0017747       time=       2.17
 Minus side of path:                     979 steps. Energy=    -387.3665933       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0017747  3.2324         -384.7693539  2.5972         -387.3665933   6.110   5.343  35.917   4.037
        *NEW* (Placed in 26)                                    Known (#25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 26 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     3643.3    
 decide> The unconnected minima in the chain and their distances are:
    23        3.27    18    26       15.24     1 
 

 tryconnect> 490-iteration DNEB run for minima 18_U and 23_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 490 RMS= 0.0071 Dev= 3.55% S= 3.79 time= 7.80
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   5.98
 isnewts> transition state is the same as number       22 energy=     -381.1972191804
 tryconnect> Will not repeat search for TS      2 same as TS     22

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     971 steps. Energy=    -381.3226583       time=       2.08
 Minus side of path:                     998 steps. Energy=    -381.2537041       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3226583 0.87218E-01     -381.2354402 0.18264E-01     -381.2537041   5.134   5.096   1.787  81.120
        Known (#18)                                             Known (#12)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 26_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 140 RMS= 1.8013 Dev= 0.75% S= 15.80 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   7.45

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     974 steps. Energy=    -388.0017747       time=       2.16
 Minus side of path:                     940 steps. Energy=    -384.4239248       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0017747  4.1024         -383.8994220 0.52450         -384.4239248  18.351  16.553   2.346  61.809
        Known (#26)                                             *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 27 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     6640.4    
 decide> The unconnected minima in the chain and their distances are:
    26       11.21    24    24       13.78     1 
 

 tryconnect> 105-iteration DNEB run for minima 24_U and 26_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 4.0304 Dev= 12.55% S= 12.42 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     983 steps. Energy=    -389.5979428       time=       2.22
 Minus side of path:                     980 steps. Energy=    -389.0090752       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5979428  3.1559         -386.4420143  2.5671         -389.0090752   5.927   5.228  35.745   4.057
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 24_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0525 Dev= 3.92% S= 19.95 time= 22.97
 Following    2 images are candidates for TS:    6   20  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   7.46
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      3

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     950 steps. Energy=    -388.0136400       time=       2.10
 Minus side of path:                     954 steps. Energy=    -387.5456079       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0136400  3.0651         -384.9485199  2.5971         -387.5456079   5.880   5.170  37.396   3.877
        *NEW* (Placed in 30)                                    Known (#24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 30 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     3315.8    
 decide> The unconnected minima in the chain and their distances are:
    26       12.05    30    30       11.61     1 
 

 tryconnect> 105-iteration DNEB run for minima 26_F and 30_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.6387 Dev= 15.14% S= 12.11 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     987 steps. Energy=    -389.5872080       time=       2.27
 Minus side of path:                     960 steps. Energy=    -388.0136400       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5872080  1.9540         -387.6332019 0.38044         -388.0136400  13.267  11.913   2.589  56.016
        *NEW* (Placed in 31)                                    Known (#30)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 30_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.3964 Dev= 1.89% S= 12.28 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   6.52
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 31 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     3839.0    
 decide> The unconnected minima in the chain and their distances are:
    25        8.90    29    28        1.02    31    30       11.61     1 
 

 tryconnect> 70-iteration DNEB run for minima 25_F and 29_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.2953 Dev= 1.06% S= 8.94 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     983 steps. Energy=    -389.0090752       time=       2.22
 Minus side of path:                     989 steps. Energy=    -387.3665933       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0090752  1.9448         -387.0642829 0.30231         -387.3665933   9.833   8.904   4.644  31.221
        Known (#29)                                             Known (#25)
 Unconnected minimum 29 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 28_F and 31_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0095 Dev= 0.31% S= 1.02 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     945 steps. Energy=    -389.5979428       time=       2.09
 Minus side of path:                     958 steps. Energy=    -389.5872080       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5979428 0.19462E-01     -389.5784807 0.87274E-02     -389.5872080   1.031   1.024   3.353  43.250
        Known (#28)                                             Known (#31)
 Unconnected minimum 31 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 30_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0166 Dev= 4.94% S= 17.25 time= 23.00
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   5.09
 isnewts> transition state is the same as number        3 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 31 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     5926.4    
 decide> The unconnected minima in the chain and their distances are:
    31       18.10     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 31_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.2548 Dev= 0.92% S= 19.42 time= 1.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.82

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     939 steps. Energy=    -386.3326824       time=       2.07
 Minus side of path:                     954 steps. Energy=    -388.4225296       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3326824  1.9087         -384.4239610  3.9986         -388.4225296  11.258  10.487   2.844  50.978
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 33 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     1546.6    
 decide> The unconnected minima in the chain and their distances are:
    30       11.44    32    33        3.71     1 
 

 tryconnect> 105-iteration DNEB run for minima 30_F and 32_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.5800 Dev= 2.58% S= 11.61 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.01
 isnewts> transition state is the same as number       31 energy=     -387.6332018702
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1002 steps. Energy=    -389.5872080       time=       2.31
 Minus side of path:                     959 steps. Energy=    -388.0136400       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5872080  1.9540         -387.6332019 0.38044         -388.0136400  13.268  11.913   2.591  55.957
        Known (#31)                                             Known (#30)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 33_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0379 Dev= 0.46% S= 3.72 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.86

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     945 steps. Energy=    -388.7877538       time=       2.08
 Minus side of path:                     911 steps. Energy=    -388.4225296       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7877538 0.37724         -388.4105178 0.12012E-01     -388.4225296   3.828   3.715   3.703  39.153
        Known (#1)                                              Known (#33)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 33 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     1632.3    
 decide> The unconnected minima in the chain and their distances are:
    30       11.77    33 
 

 tryconnect> 105-iteration DNEB run for minima 30_F and 33_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.4490 Dev= 1.84% S= 12.33 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   8.12

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     974 steps. Energy=    -389.5006533       time=       2.28
 Minus side of path:                     973 steps. Energy=    -389.5872080       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5006533 0.23239E-01     -389.4774145 0.10979         -389.5872080   3.293   3.274   2.667  54.373
        *NEW* (Placed in 34)                                    Known (#31)
 Unconnected minimum 34 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 34 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     2138.6    
 decide> The unconnected minima in the chain and their distances are:
    24       12.88    32 
 

 tryconnect> 105-iteration DNEB run for minima 24_F and 32_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.7711 Dev= 3.43% S= 13.21 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     979 steps. Energy=    -389.5872080       time=       2.20
 Minus side of path:                     992 steps. Energy=    -389.0011870       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5872080  3.1524         -386.4348509  2.5663         -389.0011870   5.922   5.212  35.906   4.038
        Known (#31)                                             *NEW* (Placed in 35)
 Unconnected minimum 35 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 35 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     2531.3    
 decide> The unconnected minima in the chain and their distances are:
    26       13.63    32 
 

 tryconnect> 140-iteration DNEB run for minima 26_F and 32_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 0.2692 Dev= 1.22% S= 14.06 time= 0.70
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 35 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     2569.1    
 decide> The unconnected minima in the chain and their distances are:
    24       13.70    33 
 

 tryconnect> 140-iteration DNEB run for minima 24_F and 33_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.4630 Dev= 0.97% S= 14.63 time= 0.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.57
 isnewts> transition state is the same as number        3 energy=     -386.0244012534
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 35 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2782.1    
 decide> The unconnected minima in the chain and their distances are:
    26       14.06    33 
 

 tryconnect> 140-iteration DNEB run for minima 26_F and 33_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 0.6433 Dev= 1.51% S= 14.62 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.99

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     982 steps. Energy=    -388.5474093       time=       2.20
 Minus side of path:                     989 steps. Energy=    -384.4239248       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5474093  5.8825         -382.6649352  1.7590         -384.4239248  25.303  24.210   2.914  49.751
        *NEW* (Placed in 36)                                    Known (#27)
 Unconnected minimum 36 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 36 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     188.81    
 decide> The unconnected minima in the chain and their distances are:
    36        5.74    33 
 

 tryconnect> 70-iteration DNEB run for minima 33_S and 36_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1169 Dev= 0.20% S= 5.77 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.60

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     918 steps. Energy=    -388.5474093       time=       1.97
 Minus side of path:                     965 steps. Energy=    -388.4225296       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5474093 0.44978         -388.0976334 0.32490         -388.4225296   6.000   5.737   2.587  56.050
        Known (#36)                                             Known (#33)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  36     -388.7877538 0.37724        -388.4105178 0.12012E-01    -388.4225296   3.828   3.715   3.703  39.153
  40     -388.4225296 0.32490        -388.0976334 0.44978        -388.5474093   6.000   5.737   2.587  56.050
  39     -388.5474093  5.8825        -382.6649352  1.7590        -384.4239248  25.303  24.210   2.914  49.751
  28     -384.4239248 0.52450        -383.8994220  4.1024        -388.0017747  18.351  16.553   2.346  61.809
  26     -388.0017747  3.2324        -384.7693539  2.5972        -387.3665933   6.110   5.343  35.917   4.037
  24     -387.3665933  2.2472        -385.1193646 0.91492        -386.0342856  20.838  17.343   2.212  65.563
  17     -386.0342856 0.28835E-02    -386.0314020 0.10456        -386.1359640   1.758   1.733   2.580  56.201
  23     -386.1359640 0.37843        -385.7575314 0.43976E-01    -385.8015074   8.893   8.592   1.875  77.329
  13     -385.8015074  6.8179        -378.9836386  2.3390        -381.3226583  38.604  34.805   1.744  83.163
  27     -381.3226583 0.87218E-01    -381.2354402 0.18264E-01    -381.2537041   5.134   5.096   1.787  81.120
  22     -381.2537041 0.56485E-01    -381.1972192 0.30873E-02    -381.2003065   2.379   2.365   2.359  61.466
  19     -381.2003065 0.11003        -381.0902763 0.16836E-01    -381.1071125   1.037   1.034  39.543   3.667

 Number of TS in the path       =     12
 Number of cycles               =     22

 Elapsed time=                               727.88
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            293923 time=         347.33 %= 47.7
 OPTIM> # of energy+gradient+Hessian calls=      2533 time=          10.74 %=  1.5
