
 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)@comp35.ch.
                 Created on  5/28/12 at 13: 2:11 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     0.1300625854    
 Double-ended search iterations= 455 RMS= 0.0523 Dev= 2.19% S= 55.01 time= 7.49
 Following    2 images are candidates for TS:    2   10  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=  13.75

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1015 steps. Energy=    -388.2900369       time=       2.62
 Minus side of path:                    1001 steps. Energy=    -389.1847253       time=       2.50

         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  40.300
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1069 steps. Energy=    -385.7848306       time=       2.59
 Minus side of path:                    1043 steps. Energy=    -381.3226583       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7848306  6.8574         -378.9274267  2.3952         -381.3226583  37.533  34.241   1.734  83.598
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     25056.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       29.24     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0332 Dev= 0.30% S= 3.57 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=   3.00

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     977 steps. Energy=    -381.1604994       time=       3.16
 Minus side of path:                    1012 steps. Energy=    -381.2537041       time=       3.69

         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 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1941 Dev= 1.46% S= 32.60 time= 2.81
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         84
 Converged to TS (number of iterations):        110
 DNEB run yielded 2 true transition state(s) time=  18.21

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1031 steps. Energy=    -385.2637368       time=       3.38
 Minus side of path:                    1700 steps. Energy=    -395.7745855       time=       8.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2637368 0.57814         -384.6856012  11.089         -395.7745855  56.379  42.192   1.731  83.746
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1179 steps. Energy=    -384.7638909       time=       3.31
 Minus side of path:                    1010 steps. Energy=    -384.6723876       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  1.7243         -383.0395543  1.6328         -384.6723876  37.416  33.785   2.178  66.584
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     14363.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       17.66    12    11        5.20     9     9       20.51     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 6_U using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.0173 Dev= 1.33% S= 3.77 time= 2.58
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     998 steps. Energy=    -381.1071125       time=       3.41
 Minus side of path:                     997 steps. Energy=    -381.2003065       time=       2.55

         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  39.542   3.667
        Known (#2)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 12_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 2.4897 Dev= 0.16% S= 19.42 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.27
 isnewts> transition state is the same as number        5 energy=     -383.0395542956
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1169 steps. Energy=    -384.7638909       time=       4.76
 Minus side of path:                    1002 steps. Energy=    -384.6723876       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  1.7243         -383.0395543  1.6328         -384.6723876  37.416  33.787   2.179  66.539
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4950 Dev= 0.60% S= 5.65 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.53

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1025 steps. Energy=    -384.7638909       time=       3.57
 Minus side of path:                    1854 steps. Energy=    -397.0054259       time=       9.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909 0.53564         -384.2282466  12.777         -397.0054259  62.831  46.869   1.897  76.434
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 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= 0.0924 Dev= 0.26% S= 21.12 time= 1.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   9.63
 isnewts> transition state is the same as number        1 energy=     -386.0244012536
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1013 steps. Energy=    -389.1847253       time=       3.29
 Minus side of path:                    1027 steps. Energy=    -388.2900369       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1847253  3.1603         -386.0244013  2.2656         -388.2900369  14.227  11.595   3.598  40.298
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     20277.    
 decide> The unconnected minima in the chain and their distances are:
    13        3.27     6     5       17.66    12    11       20.98     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0200 Dev= 0.09% S= 3.27 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.55

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     986 steps. Energy=    -381.2537041       time=       2.25
 Minus side of path:                     983 steps. Energy=    -381.2003065       time=       2.29

         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  61.458
        Known (#8)                                              Known (#13)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 5_U and 12_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0279 Dev= 4.71% S= 25.16 time= 22.35
 Following    3 images are candidates for TS:    1    6   10  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         35
 DNEB run yielded 3 true transition state(s) time=  13.40
 isnewts> transition state is the same as number        5 energy=     -383.0395542956
 tryconnect> Will not repeat search for TS      3 same as TS      5

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     967 steps. Energy=    -385.8338989       time=       3.69
 Minus side of path:                     982 steps. Energy=    -385.7848306       time=       3.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8338989 0.78591E-01     -385.7553083 0.29522E-01     -385.7848306   1.545   1.515   9.851  14.719
        *NEW* (Placed in 15)                                    Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1201 steps. Energy=    -384.7638909       time=       5.13
 Minus side of path:                    1003 steps. Energy=    -385.8338989       time=       3.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  2.6360         -382.1278952  3.7060         -385.8338989  29.337  28.739   2.390  60.664
        Known (#11)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 11_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1176 Dev= 0.50% S= 22.15 time= 1.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   7.18
 isnewts> transition state is the same as number        1 energy=     -386.0244012537
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     17609.    
 decide> The unconnected minima in the chain and their distances are:
    13        3.27     6    11        5.20     9     9       20.51     1 
 

 tryconnect> 245-iteration DNEB run for minima 6_U and 13_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.0140 Dev= 1.07% S= 3.34 time= 1.96
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.25
 isnewts> transition state is the same as number       10 energy=     -381.1972191804
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     988 steps. Energy=    -381.2537041       time=       2.20
 Minus side of path:                    1001 steps. Energy=    -381.2003065       time=       2.31

         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 (#8)                                              Known (#13)
 Alternative path found between members of the F set.

 tryconnect> 385-iteration DNEB run for minima 9_U and 11_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 385 RMS= 0.0664 Dev= 1.75% S= 7.48 time= 5.01
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     994 steps. Energy=    -384.7638909       time=       2.59
 Minus side of path:                    1002 steps. Energy=    -385.2811510       time=       3.07

         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  35.812   4.049
        Known (#11)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 9_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0190 Dev= 5.10% S= 24.55 time= 22.68
 Following    2 images are candidates for TS:    8   13  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         45
 DNEB run yielded 2 true transition state(s) time=  11.73
 isnewts> transition state is the same as number        1 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        4 energy=     -384.6856012194
 tryconnect> Try the path again for ts      2 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:                    1047 steps. Energy=    -385.2637368       time=       3.10
 Minus side of path:                    1762 steps. Energy=    -397.5213862       time=       9.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2637368 0.57814         -384.6856012  12.836         -397.5213862  62.114  46.967   1.877  77.264
        Known (#9)                                              *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     9659.1    
 decide> The unconnected minima in the chain and their distances are:
    13        3.27     6    16       21.22     1 
 

 tryconnect> 490-iteration DNEB run for minima 6_U and 13_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 490 RMS= 0.0041 Dev= 4.52% S= 4.02 time= 8.05
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.97
 isnewts> transition state is the same as number       10 energy=     -381.1972191804
 tryconnect> Will not repeat search for TS      1 same as TS     10

 tryconnect> 210-iteration DNEB run for minima 1_S and 16_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0641 Dev= 0.11% S= 21.87 time= 1.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   8.67
 isnewts> transition state is the same as number        1 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     17700.    
 decide> The unconnected minima in the chain and their distances are:
     8        5.10     6    12       26.00     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0313 Dev= 0.06% S= 5.10 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     963 steps. Energy=    -381.3226583       time=       2.49
 Minus side of path:                    1006 steps. Energy=    -381.2537041       time=       2.93

         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  81.119
        Known (#6)                                              Known (#8)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 12_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.2865 Dev= 0.98% S= 28.43 time= 2.18
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         73
 DNEB run yielded 2 true transition state(s) time=  11.05

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     945 steps. Energy=    -388.4225296       time=       2.31
 Minus side of path:                     943 steps. Energy=    -388.5474093       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296 0.32490         -388.0976334 0.44978         -388.5474093   6.000   5.737   2.587  56.051
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1011 steps. Energy=    -388.7229229       time=       2.79
 Minus side of path:                     971 steps. Energy=    -384.6723876       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7229229  4.1045         -384.6184072 0.53980E-01     -384.6723876  13.235  12.879   4.516  32.107
        *NEW* (Placed in 20)                                    Known (#12)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     10632.    
 decide> The unconnected minima in the chain and their distances are:
    20       21.95    19    18        3.71     1 
 

 tryconnect> 210-iteration DNEB run for minima 19_U and 20_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2742 Dev= 0.63% S= 35.78 time= 1.61
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         60
 DNEB run yielded 2 true transition state(s) time=  12.40

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     975 steps. Energy=    -384.4239248       time=       3.60
 Minus side of path:                     993 steps. Energy=    -388.5474093       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4239248  1.7590         -382.6649352  5.8825         -388.5474093  25.303  24.209   2.921  49.639
        *NEW* (Placed in 21)                                    Known (#19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1010 steps. Energy=    -389.5872080       time=       3.00
 Minus side of path:                    1009 steps. Energy=    -388.1289808       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5872080  3.0886         -386.4985798  1.6304         -388.1289808  24.323  13.826   6.092  23.804
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0277 Dev= 0.42% S= 3.72 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.06

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     968 steps. Energy=    -388.7877538       time=       3.70
 Minus side of path:                     928 steps. Energy=    -388.4225296       time=       3.21

         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   3.704  39.151
        Known (#1)                                              Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     2648.9    
 decide> The unconnected minima in the chain and their distances are:
    20       13.84    21 
 

 tryconnect> 140-iteration DNEB run for minima 20_F and 21_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4612 Dev= 0.71% S= 24.54 time= 0.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   7.86
 isnewts> transition state is the same as number       20 energy=     -386.4985798429
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1001 steps. Energy=    -389.5872080       time=       2.78
 Minus side of path:                    1007 steps. Energy=    -388.1289808       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5872080  3.0886         -386.4985798  1.6304         -388.1289808  24.323  13.827   6.090  23.809
        Known (#22)                                             Known (#23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     4954.3    
 decide> The unconnected minima in the chain and their distances are:
    20       14.13    22    23       12.87    18 
 

 tryconnect> 140-iteration DNEB run for minima 20_F and 22_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3027 Dev= 0.61% S= 18.59 time= 0.72
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.85

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1022 steps. Energy=    -389.0011870       time=       4.25
 Minus side of path:                     931 steps. Energy=    -385.8994643       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0011870  3.6817         -385.3194570 0.58001         -385.8994643  16.182  14.407   3.881  37.357
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 18_S and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9031 Dev= 0.64% S= 20.53 time= 0.40
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  33.73
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 25 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     3664.7    
 decide> The unconnected minima in the chain and their distances are:
    20       12.11    24    25       12.37    18 
 

 tryconnect> 105-iteration DNEB run for minima 20_F and 24_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3734 Dev= 0.43% S= 16.35 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   6.99

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     959 steps. Energy=    -388.9113725       time=       2.20
 Minus side of path:                     976 steps. Energy=    -389.0011870       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9113725 0.23122E-01     -388.8882501 0.11294         -389.0011870   3.371   3.349   2.644  54.847
        *NEW* (Placed in 26)                                    Known (#24)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 18_S and 25_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.1870 Dev= 0.21% S= 12.78 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=   3.47

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     939 steps. Energy=    -388.4225296       time=       2.13
 Minus side of path:                     938 steps. Energy=    -387.9983875       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296  3.0315         -385.3910618  2.6073         -387.9983875   6.193   5.407  37.653   3.851
        Known (#18)                                             *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 27 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     3873.2    
 decide> The unconnected minima in the chain and their distances are:
    20       13.85    26    25       10.68    27 
 

 tryconnect> 140-iteration DNEB run for minima 20_F and 26_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3318 Dev= 0.74% S= 20.04 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.38

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1013 steps. Energy=    -389.0011870       time=       2.92
 Minus side of path:                    1006 steps. Energy=    -387.6902986       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0011870  2.9896         -386.0115578  1.6787         -387.6902986  24.662  13.847   6.000  24.168
        Known (#24)                                             *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 25_U and 27_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.1584 Dev= 0.58% S= 10.87 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.77

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     940 steps. Energy=    -385.8994643       time=       3.29
 Minus side of path:                     954 steps. Energy=    -387.9983875       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8994643  1.9219         -383.9775785  4.0208         -387.9983875  11.400  10.681   2.781  52.142
        Known (#25)                                             Known (#27)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 28 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     3350.4    
 decide> The unconnected minima in the chain and their distances are:
    20       14.96    28 
 

 tryconnect> 140-iteration DNEB run for minima 20_F and 28_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0546 Dev= 0.58% S= 15.35 time= 0.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.43

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1023 steps. Energy=    -388.6209041       time=       3.15
 Minus side of path:                     804 steps. Energy=    -387.6902986       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6209041 0.95564         -387.6652655 0.25033E-01     -387.6902986  12.830  12.283   4.827  30.038
        *NEW* (Placed in 29)                                    Known (#28)
 Unconnected minimum 29 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     327.36    
 decide> The unconnected minima in the chain and their distances are:
    20        6.89    29 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 29_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0768 Dev= 0.33% S= 6.90 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     978 steps. Energy=    -388.6429183       time=       3.87
 Minus side of path:                     983 steps. Energy=    -388.6209041       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6429183 0.30175E-01     -388.6127432 0.81609E-02     -388.6209041   2.514   2.510   3.141  46.170
        *NEW* (Placed in 30)                                    Known (#29)
 Unconnected minimum 30 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 30 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     91.583    
 decide> The unconnected minima in the chain and their distances are:
    20        4.51    30 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 30_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0228 Dev= 0.21% S= 4.51 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   5.43

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     972 steps. Energy=    -388.6429183       time=       3.47
 Minus side of path:                     962 steps. Energy=    -388.7229229       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6429183 0.25637E-01     -388.6172810 0.10564         -388.7229229   4.556   4.508   2.130  68.066
        Known (#30)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  21     -388.7877538 0.37724        -388.4105178 0.12012E-01    -388.4225296   3.828   3.715   3.704  39.151
  25     -388.4225296  3.0315        -385.3910618  2.6073        -387.9983875   6.193   5.407  37.653   3.851
  27     -387.9983875  4.0208        -383.9775785  1.9219        -385.8994643  11.400  10.681   2.781  52.142
  23     -385.8994643 0.58001        -385.3194570  3.6817        -389.0011870  16.182  14.407   3.881  37.357
  26     -389.0011870  2.9896        -386.0115578  1.6787        -387.6902986  24.662  13.847   6.000  24.168
  28     -387.6902986 0.25033E-01    -387.6652655 0.95564        -388.6209041  12.830  12.283   4.827  30.038
  29     -388.6209041 0.81609E-02    -388.6127432 0.30175E-01    -388.6429183   2.514   2.510   3.141  46.170
  30     -388.6429183 0.25637E-01    -388.6172810 0.10564        -388.7229229   4.556   4.508   2.130  68.066
  18     -388.7229229  4.1045        -384.6184072 0.53980E-01    -384.6723876  13.235  12.879   4.516  32.107
   5     -384.6723876  1.6328        -383.0395543  1.7243        -384.7638909  37.416  33.785   2.178  66.584
  12     -384.7638909  2.6360        -382.1278952  3.7060        -385.8338989  29.337  28.739   2.390  60.664
  11     -385.8338989 0.78591E-01    -385.7553083 0.29522E-01    -385.7848306   1.545   1.515   9.851  14.719
   2     -385.7848306  6.8574        -378.9274267  2.3952        -381.3226583  37.533  34.241   1.734  83.598
  16     -381.3226583 0.87218E-01    -381.2354402 0.18264E-01    -381.2537041   5.134   5.096   1.787  81.119
  10     -381.2537041 0.56485E-01    -381.1972192 0.30873E-02    -381.2003065   2.379   2.365   2.359  61.458
   6     -381.2003065 0.11003        -381.0902763 0.16836E-01    -381.1071125   1.037   1.034  39.542   3.667

 Number of TS in the path       =     16
 Number of cycles               =     15

 Elapsed time=                               524.93
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            174445 time=         209.81 %= 40.0
 OPTIM> # of energy+gradient+Hessian calls=      1854 time=           8.78 %=  1.7
