
 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)@comp23.ch.
                 Created on  5/28/12 at 13: 7:18 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -388.3575902     RMS force=    0.9042067956E-06
 OPTIM> Final energy  =    -383.0206471     RMS force=    0.9368276356E-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=     46586.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.98     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 350 RMS= 0.4582 Dev= 1.54% S= 46.10 time= 4.34
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  19.11

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1017 steps. Energy=    -380.1838566       time=       3.21
 Minus side of path:                    1138 steps. Energy=    -385.7707842       time=       5.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1838566 0.34253         -379.8413228  5.9295         -385.7707842  43.950  42.248   3.206  45.227
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     21612.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.52     3     4       25.32     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.1641 Dev= 0.91% S= 19.12 time= 1.09
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1151 steps. Energy=    -384.1502218       time=       4.36
 Minus side of path:                    1005 steps. Energy=    -382.9338436       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1502218  5.5166         -378.6335755  4.3003         -382.9338436  21.838  10.632  18.208   7.964
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 1.2585 Dev= 0.96% S= 29.46 time= 2.16
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   9.84

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     963 steps. Energy=    -386.5623225       time=       2.39
 Minus side of path:                     956 steps. Energy=    -386.6615031       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5623225 0.14496E-01     -386.5478266 0.11368         -386.6615031   1.033   1.030  39.866   3.637
        *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=     37531.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.83     6     6       17.14     3     4       25.32     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0223 Dev= 0.24% S= 2.84 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     971 steps. Energy=    -383.0206471       time=       2.45
 Minus side of path:                     964 steps. Energy=    -383.0471519       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0206471 0.22140E-01     -382.9985073 0.48645E-01     -383.0471519   0.884   0.873  30.759   4.714
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_U and 6_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.3313 Dev= 0.57% S= 18.80 time= 1.03
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.75
 isnewts> transition state is the same as number        2 energy=     -378.6335755436
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1176 steps. Energy=    -384.1502218       time=       5.07
 Minus side of path:                    1018 steps. Energy=    -382.9338436       time=       3.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1502218  5.5166         -378.6335755  4.3003         -382.9338436  21.839  10.637  18.188   7.972
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.1169 Dev= 6.80% S= 53.21 time= 24.04
 Following    2 images are candidates for TS:    2   14  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):        127
 DNEB run yielded 2 true transition state(s) time=  16.65

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     968 steps. Energy=    -387.8615748       time=       2.44
 Minus side of path:                     970 steps. Energy=    -388.3561027       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8615748 0.17967         -387.6819043 0.67420         -388.3561027   8.436   8.397   2.072  69.996
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     986 steps. Energy=    -384.9060936       time=       3.22
 Minus side of path:                     994 steps. Energy=    -380.7388602       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9060936  4.6323         -380.2737939 0.46507         -380.7388602  12.971  12.684   2.685  54.003
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     19168.    
 decide> The unconnected minima in the chain and their distances are:
     9       17.65     3     4       23.91    10    11        1.00     1 
 

 tryconnect> 175-iteration DNEB run for minima 3_U and 9_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 3.1426 Dev= 1.27% S= 19.35 time= 1.05
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   6.03
 isnewts> transition state is the same as number        2 energy=     -378.6335755436
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 245-iteration DNEB run for minima 4_U and 10_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.5063 Dev= 2.79% S= 28.11 time= 2.21
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        170
 DNEB run yielded 1 true transition state(s) time=  18.20
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1003 steps. Energy=    -384.9060936       time=       3.63
 Minus side of path:                     999 steps. Energy=    -380.7388602       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9060936  4.6323         -380.2737939 0.46507         -380.7388602  12.973  12.686   2.650  54.711
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0171 Dev= 0.01% S= 1.01 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     925 steps. Energy=    -388.3561027       time=       2.50
 Minus side of path:                     918 steps. Energy=    -388.3575902       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3561027 0.16322E-01     -388.3397810 0.17809E-01     -388.3575902   1.008   1.005   3.506  41.360
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     25863.    
 decide> The unconnected minima in the chain and their distances are:
     9        2.94     6     5       20.81     3     4       25.62    11 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0247 Dev= 0.25% S= 2.94 time= 0.17
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        154
 DNEB run yielded 1 true transition state(s) time=  16.85

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1210 steps. Energy=    -385.9482055       time=       4.45
 Minus side of path:                    1088 steps. Energy=    -382.9338436       time=       3.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9482055  5.2867         -380.6615136  2.2723         -382.9338436  52.803  48.873   3.814  38.020
        *NEW* (Placed in 14)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 3_U and 5_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0765 Dev= 0.76% S= 23.22 time= 1.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   6.29

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1014 steps. Energy=    -384.1502218       time=       2.77
 Minus side of path:                    1408 steps. Energy=    -385.7707842       time=       5.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1502218  4.7480         -379.4021989  6.3686         -385.7707842  48.829  41.058   3.205  45.235
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 4_U and 11_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.2248 Dev= 1.38% S= 29.57 time= 2.24
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=  10.88
 isnewts> transition state is the same as number        3 energy=     -386.5478265718
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     951 steps. Energy=    -386.5623225       time=       3.28
 Minus side of path:                     959 steps. Energy=    -386.6615031       time=       3.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5623225 0.14496E-01     -386.5478266 0.11368         -386.6615031   1.033   1.030  39.865   3.637
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     19181.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.83     6     4       17.43    12    13       24.01    10 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 6_U using 6 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0226 Dev= 0.74% S= 2.97 time= 1.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   5.20
 isnewts> transition state is the same as number        4 energy=     -382.9985073425
 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:                     969 steps. Energy=    -383.0471519       time=       3.01
 Minus side of path:                     964 steps. Energy=    -383.0206471       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0471519 0.48645E-01     -382.9985073 0.22140E-01     -383.0206471   0.884   0.873  30.760   4.714
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 175-iteration DNEB run for minima 4_U and 12_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0567 Dev= 0.05% S= 17.82 time= 1.20
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     972 steps. Energy=    -384.9060936       time=       3.04
 Minus side of path:                    1004 steps. Energy=    -385.7707842       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9060936 0.52442         -384.3816714  1.3891         -385.7707842  18.417  17.435   4.777  30.351
        Known (#12)                                             Known (#4)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 10_S and 13_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.3970 Dev= 0.44% S= 28.87 time= 2.13
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   8.09
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     18778.    
 decide> The unconnected minima in the chain and their distances are:
     9        2.94     6    12       26.56    10 
 

 tryconnect> 210-iteration DNEB run for minima 6_U and 9_F using 6 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0167 Dev= 0.54% S= 3.01 time= 1.54
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     983 steps. Energy=    -383.0471519       time=       2.98
 Minus side of path:                     957 steps. Energy=    -382.9338436       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0471519 0.11418         -382.9329672 0.87640E-03     -382.9338436   2.939   2.937   2.780  52.155
        Known (#9)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 10_S and 12_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.5057 Dev= 2.85% S= 30.76 time= 2.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  12.36
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     23495.    
 decide> The unconnected minima in the chain and their distances are:
    13       28.64     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 13_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 1.0198 Dev= 0.51% S= 34.38 time= 2.77
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        166
 DNEB run yielded 1 true transition state(s) time=  12.71
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     23715.    
 decide> The unconnected minima in the chain and their distances are:
    12       28.73     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 12_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 0.9453 Dev= 1.14% S= 33.82 time= 2.76
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  10.00
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     24285.    
 decide> The unconnected minima in the chain and their distances are:
    13       28.96    11 
 

 tryconnect> 280-iteration DNEB run for minima 11_S and 13_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 280 RMS= 0.1969 Dev= 0.83% S= 34.77 time= 2.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  11.76
 isnewts> transition state is the same as number        7 energy=     -380.2737938668
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     24450.    
 decide> The unconnected minima in the chain and their distances are:
    12       29.02    11 
 

 tryconnect> 280-iteration DNEB run for minima 11_S and 12_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 0.5297 Dev= 1.23% S= 33.75 time= 2.77
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  12.11
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     27341.    
 decide> The unconnected minima in the chain and their distances are:
     4       23.91    10 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 10_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0578 Dev= 3.31% S= 39.82 time= 23.62
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  13.07

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     998 steps. Energy=    -385.2441994       time=       2.27
 Minus side of path:                    1021 steps. Energy=    -380.5744485       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2441994  5.0560         -380.1881920 0.38626         -380.5744485  13.613  12.969   1.827  79.377
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     22294.    
 decide> The unconnected minima in the chain and their distances are:
    12       10.67    15    16       27.62    10 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 15_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0572 Dev= 0.07% S= 10.72 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.68

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1040 steps. Energy=    -385.2441994       time=       2.44
 Minus side of path:                     973 steps. Energy=    -384.9060936       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2441994 0.35814         -384.8860550 0.20039E-01     -384.9060936  10.856  10.671   8.461  17.138
        Known (#15)                                             Known (#12)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 10_S and 16_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.1467 Dev= 1.04% S= 32.62 time= 2.76
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.69
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     24142.    
 decide> The unconnected minima in the chain and their distances are:
    15       28.90    10 
 

 tryconnect> 280-iteration DNEB run for minima 10_S and 15_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 280 RMS= 0.2629 Dev= 1.47% S= 33.20 time= 2.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   7.61

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     876 steps. Energy=    -384.4048751       time=       1.86
 Minus side of path:                     944 steps. Energy=    -384.4995505       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4048751 0.16372E-01     -384.3885032 0.11105         -384.4995505   1.042   1.039  39.958   3.629
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     27681.    
 decide> The unconnected minima in the chain and their distances are:
    13       24.01    10 
 

 tryconnect> 805-iteration DNEB run for minima 10_S and 13_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0507 Dev= 5.76% S= 49.90 time= 22.52
 Following    2 images are candidates for TS:   17   23  
 Converged to TS (number of iterations):        122
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  13.90
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number        7 energy=     -380.2737938664
 tryconnect> Will not repeat search for TS      2 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     29084.    
 decide> The unconnected minima in the chain and their distances are:
    12       23.82    17    18       24.97    10 
 

 tryconnect> 245-iteration DNEB run for minima 12_F and 17_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.1762 Dev= 0.93% S= 28.20 time= 2.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   9.86
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 245-iteration DNEB run for minima 10_S and 18_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0568 Dev= 0.13% S= 26.27 time= 2.19
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        161
 DNEB run yielded 1 true transition state(s) time=  12.10

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     962 steps. Energy=    -388.6378137       time=       2.20
 Minus side of path:                     926 steps. Energy=    -387.1193182       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6378137  1.5597         -387.0780932 0.41225E-01     -387.1193182  10.078   9.353   2.303  62.967
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     29150.    
 decide> The unconnected minima in the chain and their distances are:
    12       23.85    18    17       24.98    10 
 

 tryconnect> 245-iteration DNEB run for minima 12_F and 18_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.6702 Dev= 0.67% S= 28.04 time= 2.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  10.53
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 245-iteration DNEB run for minima 10_S and 17_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1080 Dev= 0.16% S= 26.23 time= 2.19
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=   9.34
 isnewts> transition state is the same as number       19 energy=     -387.0780931681
 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:                     928 steps. Energy=    -387.1193182       time=       2.10
 Minus side of path:                     973 steps. Energy=    -388.6378137       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1193182 0.41225E-01     -387.0780932  1.5597         -388.6378137  10.078   9.353   2.303  62.970
        Known (#20)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     31610.    
 decide> The unconnected minima in the chain and their distances are:
    15       31.62     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 15_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 315 RMS= 0.2316 Dev= 2.06% S= 36.87 time= 3.47
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  10.35

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     952 steps. Energy=    -382.1881201       time=       2.08
 Minus side of path:                    1092 steps. Energy=    -384.4995505       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1881201 0.30097         -381.8871504  2.6124         -384.4995505  28.278  26.267   1.849  78.412
        *NEW* (Placed in 21)                                    Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     31852.    
 decide> The unconnected minima in the chain and their distances are:
    16       31.70     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 16_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.1450 Dev= 1.02% S= 37.47 time= 3.48
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=  12.59
 isnewts> transition state is the same as number       16 energy=     -380.1881920346
 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:                    1008 steps. Energy=    -380.5744485       time=       2.28
 Minus side of path:                    1021 steps. Energy=    -385.2441994       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.5744485 0.38626         -380.1881920  5.0560         -385.2441994  13.614  12.969   1.830  79.223
        Known (#16)                                             Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     32327.    
 decide> The unconnected minima in the chain and their distances are:
    16       31.86    11 
 

 tryconnect> 315-iteration DNEB run for minima 11_S and 16_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 315 RMS= 0.3847 Dev= 0.59% S= 37.73 time= 3.45
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=  11.19
 isnewts> transition state is the same as number       16 energy=     -380.1881920346
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     32471.    
 decide> The unconnected minima in the chain and their distances are:
    15       31.90    11 
 

 tryconnect> 315-iteration DNEB run for minima 11_S and 15_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 315 RMS= 1.2917 Dev= 3.34% S= 37.44 time= 3.46
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        159
 DNEB run yielded 1 true transition state(s) time=  11.61
 isnewts> transition state is the same as number       16 energy=     -380.1881920346
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     33653.    
 decide> The unconnected minima in the chain and their distances are:
     4       25.62    11 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 11_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0472 Dev= 5.75% S= 48.91 time= 23.18
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  10.08
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     34249.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.44    17    21       26.99    11 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 17_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.2832 Dev= 0.68% S= 28.47 time= 2.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=  11.86
 isnewts> transition state is the same as number       16 energy=     -380.1881920347
 tryconnect> Will not repeat search for TS      1 same as TS     16

 tryconnect> 280-iteration DNEB run for minima 11_S and 21_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0528 Dev= 2.24% S= 29.28 time= 2.82
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.05

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     971 steps. Energy=    -382.1881201       time=       2.15
 Minus side of path:                    1130 steps. Energy=    -388.3561027       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1881201 0.83205         -381.3560714  7.0000         -388.3561027  32.700  27.054   2.653  54.654
        Known (#21)                                             Known (#11)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     14617.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.45    18 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 18_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.1330 Dev= 0.59% S= 28.64 time= 2.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        164
 DNEB run yielded 1 true transition state(s) time=  12.26
 isnewts> transition state is the same as number       16 energy=     -380.1881920347
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     14767.    
 decide> The unconnected minima in the chain and their distances are:
    13       24.53    18 
 

 tryconnect> 245-iteration DNEB run for minima 13_F and 18_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 245 RMS= 0.3171 Dev= 0.17% S= 28.44 time= 2.10
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  12.04
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     15077.    
 decide> The unconnected minima in the chain and their distances are:
    13       24.70    17 
 

 tryconnect> 245-iteration DNEB run for minima 13_F and 17_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.3975 Dev= 0.82% S= 28.87 time= 2.10
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  13.00
 isnewts> transition state is the same as number        7 energy=     -380.2737938671
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     20378.    
 decide> The unconnected minima in the chain and their distances are:
    15       27.31    17 
 

 tryconnect> 280-iteration DNEB run for minima 15_F and 17_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 280 RMS= 0.4167 Dev= 1.35% S= 33.31 time= 2.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   6.93

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     998 steps. Energy=    -380.7639219       time=       2.29
 Minus side of path:                    1114 steps. Energy=    -389.6549555       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7639219 0.97785         -379.7860700  9.8689         -389.6549555  29.760  27.335   2.038  71.133
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 23 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     16434.    
 decide> The unconnected minima in the chain and their distances are:
    15       18.42    22    22       21.68    17 
 

 tryconnect> 175-iteration DNEB run for minima 15_F and 22_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0694 Dev= 0.59% S= 19.15 time= 1.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.83

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     988 steps. Energy=    -380.7639219       time=       2.25
 Minus side of path:                    1035 steps. Energy=    -385.2441994       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7639219 0.44544         -380.3184790  4.9257         -385.2441994  22.451  18.423   2.422  59.867
        Known (#22)                                             Known (#15)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 17_S and 22_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.3878 Dev= 1.78% S= 25.16 time= 1.61
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.36
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 23 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     10241.    
 decide> The unconnected minima in the chain and their distances are:
    22       21.72    18 
 

 tryconnect> 210-iteration DNEB run for minima 18_S and 22_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.2337 Dev= 1.41% S= 25.07 time= 1.61
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   7.60

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1008 steps. Energy=    -380.7639219       time=       2.34
 Minus side of path:                    1608 steps. Energy=    -388.2573947       time=       5.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7639219  2.0323         -378.7316364  9.5258         -388.2573947  36.425  25.488   3.301  43.921
        Known (#22)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 24 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     15309.    
 decide> The unconnected minima in the chain and their distances are:
    23       24.83    18 
 

 tryconnect> 245-iteration DNEB run for minima 18_S and 23_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.1563 Dev= 1.06% S= 27.91 time= 2.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   5.98

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     999 steps. Energy=    -382.1881201       time=       2.27
 Minus side of path:                     984 steps. Energy=    -384.3918905       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1881201 0.67547         -381.5126525  2.8792         -384.3918905  22.693  20.091   1.912  75.853
        Known (#21)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     531.20    
 decide> The unconnected minima in the chain and their distances are:
    23        8.10    25 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 25_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1421 Dev= 0.14% S= 8.17 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.29

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     944 steps. Energy=    -389.6097494       time=       2.09
 Minus side of path:                     961 steps. Energy=    -389.6549555       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6097494 0.43162E-01     -389.5665874 0.88368E-01     -389.6549555   1.989   1.971   3.376  42.947
        *NEW* (Placed in 26)                                    Known (#23)
 Unconnected minimum 26 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     492.72    
 decide> The unconnected minima in the chain and their distances are:
    26        7.90    25 
 

 tryconnect> 70-iteration DNEB run for minima 25_S and 26_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1595 Dev= 0.31% S= 7.99 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     910 steps. Energy=    -384.3918905       time=       1.95
 Minus side of path:                     990 steps. Energy=    -389.6097494       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3918905 0.22309E-03     -384.3916674  5.2181         -389.6097494   8.032   7.902   8.170  17.748
        Known (#25)                                             Known (#26)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -388.3575902 0.17809E-01    -388.3397810 0.16322E-01    -388.3561027   1.008   1.005   3.506  41.360
  23     -388.3561027  7.0000        -381.3560714 0.83205        -382.1881201  32.700  27.054   2.653  54.654
  27     -382.1881201 0.67547        -381.5126525  2.8792        -384.3918905  22.693  20.091   1.912  75.853
  29     -384.3918905 0.22309E-03    -384.3916674  5.2181        -389.6097494   8.032   7.902   8.170  17.748
  28     -389.6097494 0.43162E-01    -389.5665874 0.88368E-01    -389.6549555   1.989   1.971   3.376  42.947
  24     -389.6549555  9.8689        -379.7860700 0.97785        -380.7639219  29.760  27.335   2.038  71.133
  25     -380.7639219 0.44544        -380.3184790  4.9257        -385.2441994  22.451  18.423   2.422  59.867
  17     -385.2441994 0.35814        -384.8860550 0.20039E-01    -384.9060936  10.856  10.671   8.461  17.138
  14     -384.9060936 0.52442        -384.3816714  1.3891        -385.7707842  18.417  17.435   4.777  30.351
  11     -385.7707842  6.3686        -379.4021989  4.7480        -384.1502218  48.829  41.058   3.205  45.235
   2     -384.1502218  5.5166        -378.6335755  4.3003        -382.9338436  21.838  10.632  18.208   7.964
  15     -382.9338436 0.87640E-03    -382.9329672 0.11418        -383.0471519   2.939   2.937   2.780  52.155
   4     -383.0471519 0.48645E-01    -382.9985073 0.22140E-01    -383.0206471   0.884   0.873  30.759   4.714

 Number of TS in the path       =     13
 Number of cycles               =     32

 Elapsed time=                               805.95
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            261246 time=         318.56 %= 39.5
 OPTIM> # of energy+gradient+Hessian calls=      5181 time=          21.59 %=  2.7
