
 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/23/2012 at 21:31:11
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 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>  654 Cartesian coordinates will be optimised for  218 AMBER 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


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -446.9206364     RMS force=    0.9167828485E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.26571E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.29     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 1215 RMS= 0.7089 Dev= 1.36% S= 233.87 time= 173.71
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):        150
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 213.71

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1250 steps. Energy=    -442.4266256       time=      13.72
 Minus side of path:                    1179 steps. Energy=    -440.9483017       time=      13.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.4266256  1.4819         -440.9447332 0.35684E-02     -440.9483017   1.349   1.322 171.768   1.269
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -440.9447332     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.53141E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.29     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 1250 RMS= 0.3531 Dev= 2.17% S= 240.03 time= 218.05
 Following    4 images are candidates for TS:    8   10   12   15  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        170
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         96
 DNEB run yielded 2 true transition state(s) time= 416.93

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1363 steps. Energy=    -437.5922808       time=      17.25
 Minus side of path:                    1495 steps. Energy=    -437.5684772       time=      21.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -437.5922808  3.5563         -434.0360307  3.5324         -437.5684772  37.540  21.102   2.577  84.602
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -434.0360307     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1648 steps. Energy=    -452.9657458       time=      25.45
 Minus side of path:                    1226 steps. Energy=    -451.3013992       time=      15.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9657458  1.7209         -451.2448341 0.56565E-01     -451.3013992  24.116  23.980   3.300  66.062
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.11089E+07
 decide> The unconnected minima in the chain and their distances are:
     2       73.20     3     3       89.49     1 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 3_U using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 735 RMS= 0.2285 Dev= 4.21% S= 106.51 time= 116.58
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):        108
 Converged to TS (number of iterations):        121
 DNEB run yielded 2 true transition state(s) time= 153.36

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1250 steps. Energy=    -455.9455507       time=      13.32
 Minus side of path:                    1268 steps. Energy=    -454.4878390       time=      13.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9455507  5.0090         -450.9365568  3.5513         -454.4878390  25.993  22.742  11.179  19.501
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1268 steps. Energy=    -448.8762974       time=      14.38
 Minus side of path:                    1386 steps. Energy=    -449.3032333       time=      17.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8762974 0.35201         -448.5242830 0.77895         -449.3032333  24.344  23.341   2.876  75.792
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      768.8606195    
 Double-ended search iterations= 805 RMS= 45.5476 Dev= 3.55% S= 183.22 time= 138.02
 Following    4 images are candidates for TS:    5    8   19   21  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):        100
 Converged to TS (number of iterations):         70
 DNEB run yielded 4 true transition state(s) time= 216.89
 tryconnect> Transition state with energy      2365.558305     ignored

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1196 steps. Energy=    -437.6563184       time=      14.75
 Minus side of path:                    1176 steps. Energy=    -447.8403165       time=      14.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -437.6563184  11.334         -426.3223242  21.518         -447.8403165  18.343  13.130  19.667  11.084
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -426.3223242     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1199 steps. Energy=    -451.0921733       time=      12.95
 Minus side of path:                    1193 steps. Energy=    -452.5495676       time=      12.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0921733 0.44205E-01     -451.0479683  1.5016         -452.5495676   1.381   1.318 123.047   1.772
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1234 steps. Energy=    -452.9850610       time=      13.22
 Minus side of path:                    1234 steps. Energy=    -452.4016062       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.9850610  2.9683         -450.0167769  2.3848         -452.4016062   5.685   5.366  54.466   4.002
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.33892E+06
 decide> The unconnected minima in the chain and their distances are:
     2       55.83     5     5       54.84     1 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 5_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1505637004    
 Double-ended search iterations= 560 RMS= 0.0362 Dev= 5.23% S= 73.76 time= 68.25
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  49.46

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1290 steps. Energy=    -450.8883503       time=      14.13
 Minus side of path:                    1363 steps. Energy=    -455.6130336       time=      16.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8883503  3.4866         -447.4017255  8.2113         -455.6130336  33.890  28.751  13.430  16.233
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 5_U using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 560 RMS= 0.0942 Dev= 5.29% S= 78.08 time= 67.42
 Following    2 images are candidates for TS:    7    9  
 Converged to TS (number of iterations):         59
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 165.26

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    2099 steps. Energy=    -457.1866607       time=      30.88
 Minus side of path:                    1273 steps. Energy=    -450.5437017       time=      13.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1866607  10.153         -447.0338655  3.5098         -450.5437017  39.969  32.618   4.099  53.178
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.27034E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.65    16    16        5.61     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 16_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 1240 RMS= 0.6027 Dev= 1.69% S= 230.58 time= 176.47
 Following    3 images are candidates for TS:    4    6   10  
 Converged to TS (number of iterations):        147
 Converged to TS (number of iterations):         98
 Converged to TS (number of iterations):         76
 DNEB run yielded 3 true transition state(s) time= 235.71

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1151 steps. Energy=    -458.9073677       time=      12.18
 Minus side of path:                    1163 steps. Energy=    -457.4681293       time=      12.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.9073677  1.4924         -457.4149536 0.53176E-01     -457.4681293   1.349   1.279 198.867   1.096
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1210 steps. Energy=    -441.9337632       time=      13.43
 Minus side of path:                    1218 steps. Energy=    -443.7117725       time=      13.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.9337632  1.4013         -440.5324812  3.1793         -443.7117725   6.733   5.998  26.002   8.384
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -440.5324812     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1196 steps. Energy=    -437.4785564       time=      12.42
 Minus side of path:                    1195 steps. Energy=    -438.2293357       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -437.4785564  2.5844         -434.8941418  3.3352         -438.2293357   7.143   6.237  55.929   3.898
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -434.8941418     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0552 Dev= 0.23% S= 5.69 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  21.54

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1229 steps. Energy=    -450.5437017       time=      12.57
 Minus side of path:                    1178 steps. Energy=    -450.5867733       time=      11.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5437017 0.89405         -449.6496545 0.93712         -450.5867733   6.221   5.609  10.914  19.974
        Known (#16)                                             Known (#1)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.27237E+06
 decide> The unconnected minima in the chain and their distances are:
     2       42.67    13    14       57.96    15 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 13_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0623 Dev= 1.67% S= 47.31 time= 37.95
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        226
 DNEB run yielded 1 true transition state(s) time= 115.18

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1281 steps. Energy=    -451.5838499       time=      13.51
 Minus side of path:                    1296 steps. Energy=    -451.7493538       time=      13.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5838499 0.33038         -451.2534671 0.49589         -451.7493538  28.243  26.853   3.048  71.530
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 14_U and 15_S using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 1492 RMS= 15.6439 Dev= 2.25% S= 218.46 time= 189.55
 Following    4 images are candidates for TS:    4    6    9   12  
 Converged to TS (number of iterations):        209
 Converged to TS (number of iterations):        135
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 446.22

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1313 steps. Energy=    -440.6550701       time=      13.85
 Minus side of path:                    1491 steps. Energy=    -440.8881625       time=      16.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.6550701  4.7803         -435.8747928  5.0134         -440.8881625  27.115  13.977   3.778  57.709
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -435.8747928     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1320 steps. Energy=    -434.0118461       time=      14.08
 Minus side of path:                    1440 steps. Energy=    -434.8777284       time=      15.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -434.0118461  1.9357         -432.0761314  2.8016         -434.8777284  22.586   1.876 110.793   1.968
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -432.0761314     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.30948E+06
 decide> The unconnected minima in the chain and their distances are:
     2       48.54    19    19       58.00    15 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 19_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.1669 Dev= 1.47% S= 57.11 time= 51.56
 Following    2 images are candidates for TS:    3    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        196
 DNEB run yielded 1 true transition state(s) time= 208.56

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1250 steps. Energy=    -448.6002618       time=      12.96
 Minus side of path:                    1272 steps. Energy=    -448.7934531       time=      13.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6002618 0.19404         -448.4062190 0.38723         -448.7934531  18.668  17.676   2.828  77.075
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 15_S and 19_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      262.8349037    
 Double-ended search iterations= 780 RMS= 14.4811 Dev= 4.45% S= 250.76 time= 98.55
 Following    3 images are candidates for TS:    4    9   14  
 Converged to TS (number of iterations):        154
 Converged to TS (number of iterations):        146
 Converged to TS (number of iterations):        110
 DNEB run yielded 3 true transition state(s) time= 263.18
 tryconnect> Transition state with energy     -357.8624600     ignored

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1118 steps. Energy=    -448.4188844       time=      11.09
 Minus side of path:                    1141 steps. Energy=    -449.8612888       time=      11.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4188844 0.49292E-01     -448.3695922  1.4917         -449.8612888   1.322   1.254 192.561   1.132
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1271 steps. Energy=    -431.5042619       time=      13.16
 Minus side of path:                    1296 steps. Energy=    -453.2307857       time=      13.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -431.5042619  6.2858         -425.2184856  28.012         -453.2307857  20.604  14.169   4.484  48.622
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -425.2184856     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=    0.27078E+06
 decide> The unconnected minima in the chain and their distances are:
     2       38.40    21    21       26.48    13    13       58.05    15 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 21_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0625 Dev= 0.76% S= 41.18 time= 31.90
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  40.19

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1329 steps. Energy=    -447.7925763       time=      14.28
 Minus side of path:                    1289 steps. Energy=    -446.9206364       time=      13.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7925763 0.93056         -446.8620206 0.58616E-01     -446.9206364  18.660  18.253   2.059 105.892
        *NEW* (Placed in 25)                                    Known (#2)
 Unconnected minimum 25 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 13_U and 21_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1419 Dev= 0.67% S= 27.70 time= 13.09
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  30.65

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1243 steps. Energy=    -448.6002618       time=      12.81
 Minus side of path:                    1268 steps. Energy=    -450.0382848       time=      13.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6002618 0.46364         -448.1366216  1.9017         -450.0382848   8.593   8.201   4.798  45.435
        Known (#21)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 13_U and 15_S using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      388.3268592    
 Double-ended search iterations= 1209 RMS= 17.0083 Dev= 0.85% S= 203.75 time= 154.02
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=  81.70

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1800 steps. Energy=    -435.2403125       time=      22.21
 Minus side of path:                    1250 steps. Energy=    -446.4129955       time=      12.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -435.2403125  12.169         -423.0713634  23.342         -446.4129955  45.024  32.986   8.838  24.667
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -423.0713634     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 26 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.27546E+06
 decide> The unconnected minima in the chain and their distances are:
    25       42.95    13    13       58.11     1 
 

 tryconnect> 420-iteration DNEB run for minima 13_U and 25_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0669 Dev= 1.43% S= 47.65 time= 37.95
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  52.99

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1547 steps. Energy=    -448.0349104       time=      17.52
 Minus side of path:                    1574 steps. Energy=    -447.7925763       time=      18.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0349104 0.54596         -447.4889457 0.30363         -447.7925763  28.934  17.432   3.176  68.638
        *NEW* (Placed in 27)                                    Known (#25)
 Unconnected minimum 27 found its way to F set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 13_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 910 RMS= 47.7880 Dev= 2.98% S= 201.18 time= 113.98
 Following    3 images are candidates for TS:    6   12   15  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):        216
 Converged to TS (number of iterations):        128
 DNEB run yielded 3 true transition state(s) time= 297.58

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1310 steps. Energy=    -446.9657222       time=      13.88
 Minus side of path:                    1242 steps. Energy=    -437.5645977       time=      12.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9657222  23.005         -423.9610648  13.604         -437.5645977  14.374  11.801  10.240  21.290
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -423.9610648     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1273 steps. Energy=    -454.9261881       time=      13.24
 Minus side of path:                    1277 steps. Energy=    -449.7554673       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.9261881  19.818         -435.1085608  14.647         -449.7554673  19.478  13.878  22.094   9.867
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -435.1085608     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1209 steps. Energy=    -450.8970231       time=      12.24
 Minus side of path:                    1275 steps. Energy=    -452.3020669       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.8970231 0.52088E-01     -450.8449350  1.4571         -452.3020669   1.326   1.255 196.444   1.110
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 29 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=    0.27931E+06
 decide> The unconnected minima in the chain and their distances are:
    25       39.04    21    26       28.09    13    13       58.25    16 
 

 tryconnect> 385-iteration DNEB run for minima 21_U and 25_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0794 Dev= 0.78% S= 41.47 time= 31.93
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  54.54

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1628 steps. Energy=    -448.6002618       time=      18.90
 Minus side of path:                    1414 steps. Energy=    -447.7925763       time=      15.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6002618 0.92192         -447.6783431 0.11423         -447.7925763  43.737  39.393   2.305  94.579
        Known (#21)                                             Known (#25)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 13_U and 26_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0487 Dev= 0.51% S= 29.17 time= 17.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  71.48

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1260 steps. Energy=    -450.0382848       time=      13.04
 Minus side of path:                    1264 steps. Energy=    -450.2551825       time=      13.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0382848 0.18938         -449.8489080 0.40627         -450.2551825  18.369  17.461   2.829  77.061
        Known (#26)                                             *NEW* (Placed in 30)
 Unconnected minimum 30 found its way to F set.

 tryconnect> 595-iteration DNEB run for minima 13_U and 16_S using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 743 RMS= 13.2772 Dev= 2.26% S= 228.07 time= 93.46
 Following    3 images are candidates for TS:    4    8   10  
 Converged to TS (number of iterations):        122
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):        220
 DNEB run yielded 3 true transition state(s) time= 253.40
 tryconnect> Transition state with energy      3368.778124     ignored

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1159 steps. Energy=    -451.2490050       time=      11.60
 Minus side of path:                    1195 steps. Energy=    -452.6155776       time=      12.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2490050 0.66434E-01     -451.1825714  1.4330         -452.6155776   1.375   1.301 207.776   1.049
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1238 steps. Energy=    -452.6083434       time=      12.69
 Minus side of path:                    1226 steps. Energy=    -453.1011142       time=      12.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6083434  3.8947         -448.7136863  4.3874         -453.1011142   8.027   6.918  26.571   8.205
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 34 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.22309E+06
 decide> The unconnected minima in the chain and their distances are:
    21       28.94    19    19       58.37     1 
 

 tryconnect> 280-iteration DNEB run for minima 19_U and 21_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0773 Dev= 0.70% S= 30.77 time= 16.99
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.55
 isnewts> transition state is the same as number       22 energy=     -448.1366215534
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1288 steps. Energy=    -450.0382848       time=      13.47
 Minus side of path:                    1259 steps. Energy=    -448.6002618       time=      13.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0382848  1.9017         -448.1366216 0.46364         -448.6002618   8.593   8.201   4.798  45.437
        Known (#26)                                             Known (#21)
 Alternative path found between members of the F set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 19_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 1008 RMS= 12.7451 Dev= 3.71% S= 229.24 time= 127.63
 Following    3 images are candidates for TS:    8   10   13  
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):        125
 DNEB run yielded 3 true transition state(s) time= 214.12
 tryconnect> Transition state with energy      3427.244197     ignored

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1267 steps. Energy=    -438.4701432       time=      13.12
 Minus side of path:                    1273 steps. Energy=    -444.4101010       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -438.4701432  14.070         -424.4001744  20.010         -444.4101010  24.695  15.316  25.089   8.689
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -424.4001744     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1268 steps. Energy=    -440.0412481       time=      13.26
 Minus side of path:                    1191 steps. Energy=    -438.6164512       time=      12.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.0412481  1.4918         -438.5494551 0.66996E-01     -438.6164512   1.451   1.376 208.285   1.047
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -438.5494551     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 34 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=    0.22600E+06
 decide> The unconnected minima in the chain and their distances are:
    26       29.53    19    19       58.51    16 
 

 tryconnect> 280-iteration DNEB run for minima 19_U and 26_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0358 Dev= 0.39% S= 30.59 time= 16.99
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  57.70
 isnewts> transition state is the same as number       29 energy=     -449.8489080039
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1237 steps. Energy=    -450.0382848       time=      12.78
 Minus side of path:                    1278 steps. Energy=    -450.2551825       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0382848 0.18938         -449.8489080 0.40627         -450.2551825  18.369  17.461   2.829  77.047
        Known (#26)                                             Known (#30)
 Alternative path found between members of the F set.

 tryconnect> 595-iteration DNEB run for minima 16_S and 19_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 5951 RMS= 0.0461 Dev= 4.58% S= 360.16 time= 754.50
 Following    4 images are candidates for TS:    2    5    9   12  
 Converged to TS (number of iterations):        218
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         89
 DNEB run yielded 4 true transition state(s) time= 257.77
 tryconnect> Transition state with energy      3393.929383     ignored

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1130 steps. Energy=    -448.7831303       time=      11.20
 Minus side of path:                    1214 steps. Energy=    -448.8502694       time=      12.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.7831303 0.29511         -448.4880163 0.36225         -448.8502694  17.265  16.995   2.163 100.784
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1349 steps. Energy=    -448.6819753       time=      14.39
 Minus side of path:                    2029 steps. Energy=    -446.5722088       time=      26.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6819753  5.8618         -442.8201584  3.7521         -446.5722088  57.919  49.735   1.924 113.319
        *NEW* (Placed in 37)                                    *NEW* (Placed in 38)
 Connection established between members of the U set.

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1252 steps. Energy=    -446.7980549       time=      12.93
 Minus side of path:                    1394 steps. Energy=    -448.8523540       time=      15.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.7980549 0.95270         -445.8453561  3.0070         -448.8523540  35.735  26.170   2.024 107.714
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 40 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=    0.17098E+06
 decide> The unconnected minima in the chain and their distances are:
    26       52.37    37    38       18.35    36    35       27.66    16 
 

 tryconnect> 525-iteration DNEB run for minima 26_F and 37_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 525 RMS= 0.2914 Dev= 4.39% S= 65.77 time= 58.97
 Following    3 images are candidates for TS:    8   11   14  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         43
 DNEB run yielded 3 true transition state(s) time= 105.57

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1229 steps. Energy=    -449.8916184       time=      12.57
 Minus side of path:                    1271 steps. Energy=    -448.6296849       time=      13.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8916184  3.6022         -446.2893972  2.3403         -448.6296849   9.003   7.743  22.426   9.721
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1253 steps. Energy=    -450.6271412       time=      12.94
 Minus side of path:                    1261 steps. Energy=    -450.9757253       time=      13.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6271412 0.47111         -450.1560330 0.81969         -450.9757253  19.695  10.265   2.899  75.203
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1206 steps. Energy=    -449.8867103       time=      12.30
 Minus side of path:                    1237 steps. Energy=    -448.4693645       time=      12.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8867103  3.0944         -446.7922929  1.6771         -448.4693645   9.572   6.085  59.234   3.680
        *NEW* (Placed in 45)                                    *NEW* (Placed in 46)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 36_U and 38_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2219 Dev= 0.46% S= 21.05 time= 6.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  28.78

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                    1146 steps. Energy=    -450.0423425       time=      11.39
 Minus side of path:                    1231 steps. Energy=    -448.8622560       time=      12.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0423425  3.6314         -446.4109410  2.4513         -448.8622560   7.161   6.504  32.397   6.729
        *NEW* (Placed in 47)                                    *NEW* (Placed in 48)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 16_S and 35_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0749 Dev= 1.14% S= 30.05 time= 16.94
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=  55.25

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                    1257 steps. Energy=    -450.5437016       time=      12.95
 Minus side of path:                    1449 steps. Energy=    -455.0786864       time=      15.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5437016 0.30122         -450.2424801  4.8362         -455.0786864  31.315  23.980   2.365  92.195
        Known (#16)                                             *NEW* (Placed in 49)
 Unconnected minimum 49 found its way to S set.

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                    1155 steps. Energy=    -450.1654179       time=      11.50
 Minus side of path:                    1229 steps. Energy=    -451.8200371       time=      12.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1654179  1.8412         -448.3241861  3.4959         -451.8200371   9.683   7.684  44.994   4.845
        *NEW* (Placed in 50)                                    *NEW* (Placed in 51)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 51 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      7 missing connections, weight=     95628.    
 decide> The unconnected minima in the chain and their distances are:
    26       40.18    42    42       19.09    43    44       11.56    37    38       15.15    48    47       10.72    36    35        1.29    50    51       25.99    49 
 

 tryconnect> 420-iteration DNEB run for minima 26_F and 42_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1402 Dev= 2.75% S= 49.83 time= 37.89
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  48.58

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    1457 steps. Energy=    -451.7975355       time=      16.02
 Minus side of path:                    1274 steps. Energy=    -450.7119948       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7975355  3.2254         -448.5721524  2.1398         -450.7119948  16.924  14.022   4.157  52.439
        *NEW* (Placed in 52)                                    *NEW* (Placed in 53)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 42_U and 43_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0311 Dev= 0.29% S= 19.39 time= 6.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=  35.01

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1299 steps. Energy=    -448.6078370       time=      13.59
 Minus side of path:                    1260 steps. Energy=    -450.3186795       time=      13.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6078370 0.10095         -448.5068861  1.8118         -450.3186795  16.308  15.588   1.853 117.660
        *NEW* (Placed in 54)                                    *NEW* (Placed in 55)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 37_U and 44_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9122 Dev= 0.38% S= 12.50 time= 2.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  40.21

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1279 steps. Energy=    -450.7093223       time=      13.32
 Minus side of path:                    1276 steps. Energy=    -449.8867103       time=      13.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.7093223  2.2703         -448.4390444  1.4477         -449.8867103  19.734  16.398  11.118  19.608
        *NEW* (Placed in 56)                                    Known (#45)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 38_U and 48_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5866 Dev= 0.18% S= 17.12 time= 4.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  29.64

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                    1245 steps. Energy=    -447.2725401       time=      12.79
 Minus side of path:                    1281 steps. Energy=    -448.8622560       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2725401  1.1057         -446.1668838  2.6954         -448.8622560  12.874  10.595  25.453   8.565
        *NEW* (Placed in 57)                                    Known (#48)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 36_U and 47_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1023 Dev= 0.47% S= 10.88 time= 2.60
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  25.83

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                    1218 steps. Energy=    -450.2339406       time=      12.41
 Minus side of path:                    1229 steps. Energy=    -450.0423425       time=      12.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2339406 0.33290         -449.9010452 0.14130         -450.0423425  12.490  10.596   5.999  36.341
        *NEW* (Placed in 58)                                    Known (#47)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 35_U and 50_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0498 Dev= 0.50% S= 1.43 time= 1.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=  14.93

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                    1137 steps. Energy=    -450.1654179       time=      11.27
 Minus side of path:                    1102 steps. Energy=    -448.7831303       time=      10.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1654179  1.4423         -448.7231408 0.59989E-01     -448.7831303   1.360   1.289 208.517   1.045
        Known (#50)                                             Known (#35)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 49_S and 51_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0567 Dev= 0.54% S= 26.83 time= 13.04
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  41.01

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1239 steps. Energy=    -451.8200371       time=      12.67
 Minus side of path:                    1300 steps. Energy=    -456.6197230       time=      13.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8200371 0.30684         -451.5131983  5.1065         -456.6197230  32.980  29.902   1.844 118.197
        Known (#51)                                             *NEW* (Placed in 59)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 59 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      7 missing connections, weight=     77317.    
 decide> The unconnected minima in the chain and their distances are:
    26       37.48    54    55       12.86    43    44        8.88    56    46       12.40    37    38        9.41    57    58        1.29    36    51       26.72    16 
 

 tryconnect> 385-iteration DNEB run for minima 26_F and 54_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0756 Dev= 2.28% S= 45.82 time= 31.89
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=  51.48

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                    1410 steps. Energy=    -452.2213199       time=      15.25
 Minus side of path:                    1254 steps. Energy=    -451.0870790       time=      12.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2213199  3.2475         -448.9738594  2.1132         -451.0870790  16.033  13.503   5.674  38.422
        *NEW* (Placed in 60)                                    *NEW* (Placed in 61)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 43_U and 55_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1646 Dev= 0.05% S= 12.93 time= 2.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  36.96

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                    1274 steps. Energy=    -450.3186795       time=      13.24
 Minus side of path:                    1449 steps. Energy=    -452.0729157       time=      15.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3186795 0.14623         -450.1724522  1.9005         -452.0729157  39.164  37.187   1.857 117.392
        Known (#55)                                             *NEW* (Placed in 62)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 44_U and 56_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2449 Dev= 0.50% S= 9.33 time= 1.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.28

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                    1258 steps. Energy=    -450.7093223       time=      13.02
 Minus side of path:                    1275 steps. Energy=    -450.9757253       time=      13.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.7093223 0.60116         -450.1081640 0.86756         -450.9757253   9.682   8.886  13.547  16.093
        Known (#56)                                             Known (#44)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 37_U and 46_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1694 Dev= 0.16% S= 12.78 time= 2.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  31.78

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                    1396 steps. Energy=    -448.5331089       time=      15.15
 Minus side of path:                    1250 steps. Energy=    -448.4693645       time=      12.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.5331089  1.7016         -446.8315399  1.6378         -448.4693645  13.910  10.016  12.133  17.967
        *NEW* (Placed in 63)                                    Known (#46)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 38_U and 57_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1062 Dev= 0.02% S= 9.43 time= 1.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  30.50

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                    1383 steps. Energy=    -447.2516369       time=      14.84
 Minus side of path:                    1214 steps. Energy=    -446.5722088       time=      12.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2516369 0.68162         -446.5700138 0.21951E-02     -446.5722088  23.022  22.969   2.010 108.474
        *NEW* (Placed in 64)                                    Known (#38)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 36_U and 58_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0432 Dev= 0.37% S= 1.43 time= 1.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=  15.22

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                    1159 steps. Energy=    -450.2339406       time=      11.59
 Minus side of path:                    1120 steps. Energy=    -448.8502694       time=      11.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2339406  1.4420         -448.7919718 0.58298E-01     -448.8502694   1.361   1.291 208.201   1.047
        Known (#58)                                             Known (#36)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 16_S and 51_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0463 Dev= 0.44% S= 27.65 time= 16.95
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  46.85

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                    1202 steps. Energy=    -455.2109394       time=      12.15
 Minus side of path:                    1200 steps. Energy=    -455.6099858       time=      12.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2109394 0.44109         -454.7698512 0.84013         -455.6099858   8.664   8.150  18.538  11.760
        *NEW* (Placed in 65)                                    *NEW* (Placed in 66)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 66 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      5 missing connections, weight=     87375.    
 decide> The unconnected minima in the chain and their distances are:
    30       39.31    54    55       12.86    43    63       11.18    37    38        9.41    57    50       26.84    49 
 

 tryconnect> 385-iteration DNEB run for minima 30_F and 54_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0567 Dev= 1.57% S= 48.21 time= 31.86
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  49.50

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                    1253 steps. Energy=    -450.5893851       time=      12.93
 Minus side of path:                    1293 steps. Energy=    -451.5838499       time=      13.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5893851  2.1069         -448.4824898  3.1014         -451.5838499   8.261   7.268  26.460   8.239
        *NEW* (Placed in 67)                                    Known (#19)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 43_U and 55_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3877241475E-02
 Double-ended search iterations= 805 RMS= 0.0039 Dev= 4.36% S= 16.25 time= 138.51
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  21.89

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                    1273 steps. Energy=    -450.3186795       time=      13.23
 Minus side of path:                    1252 steps. Energy=    -450.6271412       time=      12.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3186795 0.18133         -450.1373522 0.48979         -450.6271412  14.477  12.866   3.489  62.478
        Known (#55)                                             Known (#43)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 37_U and 63_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0397 Dev= 0.01% S= 11.19 time= 2.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  21.45

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                    1213 steps. Energy=    -448.6819753       time=      12.39
 Minus side of path:                    1132 steps. Energy=    -448.5331089       time=      11.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6819753 0.24666         -448.4353195 0.97789E-01     -448.5331089  11.560  11.180   2.978  73.194
        Known (#37)                                             Known (#63)
 Connection established between members of the U set.

 tryconnect> 735-iteration DNEB run for minima 38_U and 57_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 735 RMS= 0.0067 Dev= 7.38% S= 13.28 time= 115.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  27.06
 isnewts> transition state is the same as number       56 energy=     -446.5700137792
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 62 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1361 steps. Energy=    -447.2516369       time=      14.50
 Minus side of path:                    1246 steps. Energy=    -446.5722088       time=      12.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2516369 0.68162         -446.5700138 0.21951E-02     -446.5722088  23.019  22.967   2.015 108.172
        Known (#64)                                             Known (#38)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 49_S and 50_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1053 Dev= 1.09% S= 29.52 time= 16.93
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  23.56
 isnewts> transition state is the same as number       44 energy=     -448.3241860717
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 63 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1241 steps. Energy=    -451.8200371       time=      12.73
 Minus side of path:                    1151 steps. Energy=    -450.1654179       time=      11.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8200371  3.4959         -448.3241861  1.8412         -450.1654179   9.684   7.686  44.833   4.862
        Known (#51)                                             Known (#50)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 67 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      3 missing connections, weight=     88052.    
 decide> The unconnected minima in the chain and their distances are:
    21       40.42    54    38        9.41    57    35       26.92    49 
 

 tryconnect> 420-iteration DNEB run for minima 21_F and 54_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1766 Dev= 4.49% S= 52.06 time= 37.88
 Following    2 images are candidates for TS:    1    8  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):        172
 DNEB run yielded 2 true transition state(s) time= 124.18
 isnewts> transition state is the same as number       22 energy=     -448.1366215492
 tryconnect> Will not repeat search for TS      1 same as TS     22

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                    1562 steps. Energy=    -447.2922598       time=      17.79
 Minus side of path:                    2143 steps. Energy=    -450.5939816       time=      28.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2922598 0.69406         -446.5982032  3.9958         -450.5939816  57.865  45.544   1.670 130.527
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 38_U and 57_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0182 Dev= 5.85% S= 12.93 time= 138.28
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  21.78
 isnewts> transition state is the same as number       56 energy=     -446.5700137689
 tryconnect> Will not repeat search for TS      1 same as TS     56

 tryconnect> 280-iteration DNEB run for minima 35_U and 49_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.5414 Dev= 1.12% S= 29.72 time= 16.94
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  22.47
 isnewts> transition state is the same as number       44 energy=     -448.3241860740
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 69 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      4 missing connections, weight=     96371.    
 decide> The unconnected minima in the chain and their distances are:
    26       41.23    41    42        8.35    54    38       16.76    47    50       27.59    16 
 

 tryconnect> 420-iteration DNEB run for minima 26_F and 41_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0675 Dev= 0.60% S= 48.70 time= 37.86
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 120.25

 tryconnect> 70-iteration DNEB run for minima 42_U and 54_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0264 Dev= 0.01% S= 8.35 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.04

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                    1256 steps. Energy=    -448.6296849       time=      12.96
 Minus side of path:                    1263 steps. Energy=    -448.6078370       time=      13.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6296849 0.51477E-01     -448.5782077 0.29629E-01     -448.6078370   8.586   8.347   2.133 102.189
        Known (#42)                                             Known (#54)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 38_U and 47_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3004 Dev= 0.22% S= 19.23 time= 6.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  26.78
 isnewts> transition state is the same as number       42 energy=     -446.4109410162
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 66 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1253 steps. Energy=    -450.0423425       time=      12.90
 Minus side of path:                    1223 steps. Energy=    -448.8622560       time=      12.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0423425  3.6314         -446.4109410  2.4513         -448.8622560   7.163   6.507  32.039   6.804
        Known (#47)                                             Known (#48)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 16_S and 50_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0838 Dev= 0.62% S= 29.93 time= 16.93
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  54.84
 isnewts> transition state is the same as number       43 energy=     -450.2424800688
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       44 energy=     -448.3241860716
 tryconnect> Will not repeat search for TS      2 same as TS     44

 >>>>>  Path run for ts 67 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1255 steps. Energy=    -450.5437016       time=      12.91
 Minus side of path:                    1440 steps. Energy=    -455.0786864       time=      15.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5437016 0.30122         -450.2424801  4.8362         -455.0786864  31.315  23.980   2.363  92.257
        Known (#16)                                             Known (#49)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 69 minima and 67 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      3 missing connections, weight=    0.10272E+06
 decide> The unconnected minima in the chain and their distances are:
    22       42.14    54    38       18.60    58    51       27.80     1 
 

 tryconnect> 420-iteration DNEB run for minima 22_F and 54_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1761 Dev= 4.22% S= 53.66 time= 37.88
 Following    2 images are candidates for TS:    1    8  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):        129
 DNEB run yielded 2 true transition state(s) time= 115.97

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                    1271 steps. Energy=    -450.2551825       time=      13.20
 Minus side of path:                    1253 steps. Energy=    -448.7934531       time=      12.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2551825  1.9027         -448.3525026 0.44095         -448.7934531   8.732   8.243   4.670  46.680
        Known (#30)                                             Known (#22)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                    1347 steps. Energy=    -449.7192072       time=      14.38
 Minus side of path:                    1316 steps. Energy=    -449.3154767       time=      13.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7192072 0.56629         -449.1529208 0.16256         -449.3154767  24.278  23.573   2.012 108.333
        *NEW* (Placed in 70)                                    *NEW* (Placed in 71)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 38_U and 58_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1157 Dev= 0.20% S= 21.23 time= 6.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  27.35
 isnewts> transition state is the same as number       42 energy=     -446.4109410162
 tryconnect> Will not repeat search for TS      1 same as TS     42

 tryconnect> 280-iteration DNEB run for minima 1_S and 51_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1000 Dev= 0.56% S= 29.12 time= 16.94
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  37.56

 >>>>>  Path run for ts 70 ...
 Plus  side of path:                    1179 steps. Energy=    -455.3423495       time=      11.83
 Minus side of path:                    1229 steps. Energy=    -455.2109394       time=      12.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3423495  1.0143         -454.3280162 0.88292         -455.2109394   6.661   6.103   7.863  27.725
        *NEW* (Placed in 72)                                    Known (#65)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 72 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      4 missing connections, weight=    0.10604E+06
 decide> The unconnected minima in the chain and their distances are:
    30       42.40    55    38       15.15    48    51       28.33    65    65        5.09    49 
 

 tryconnect> 420-iteration DNEB run for minima 30_F and 55_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 420 RMS= 0.0720 Dev= 2.30% S= 52.87 time= 37.91
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  36.75

 >>>>>  Path run for ts 71 ...
 Plus  side of path:                    1280 steps. Energy=    -450.9440008       time=      13.33
 Minus side of path:                    1250 steps. Energy=    -449.7045763       time=      12.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9440008  3.5966         -447.3474035  2.3572         -449.7045763   7.700   7.043  27.695   7.872
        *NEW* (Placed in 73)                                    *NEW* (Placed in 74)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 38_U and 48_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.0474 Dev= 4.85% S= 18.36 time= 138.24
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.43
 isnewts> transition state is the same as number       48 energy=     -446.1668838270
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 72 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1244 steps. Energy=    -447.2725401       time=      12.77
 Minus side of path:                    1270 steps. Energy=    -448.8622560       time=      13.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2725401  1.1057         -446.1668838  2.6954         -448.8622560  12.874  10.598  25.389   8.586
        Known (#57)                                             Known (#48)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 51_U and 65_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0855 Dev= 0.52% S= 29.52 time= 16.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  38.33
 isnewts> transition state is the same as number       51 energy=     -451.5131982915
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 73 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1208 steps. Energy=    -451.8200371       time=      12.24
 Minus side of path:                    1288 steps. Energy=    -456.6197230       time=      13.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8200371 0.30684         -451.5131983  5.1065         -456.6197230  32.979  29.901   1.838 118.588
        Known (#51)                                             Known (#59)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 49_S and 65_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0190 Dev= 0.05% S= 5.09 time= 1.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  36.98

 >>>>>  Path run for ts 74 ...
 Plus  side of path:                    1205 steps. Energy=    -455.2109394       time=      12.20
 Minus side of path:                    1058 steps. Energy=    -455.0786864       time=      10.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.2109394 0.13231         -455.0786295 0.56911E-04     -455.0786864   5.113   5.092   2.222  98.094
        Known (#65)                                             Known (#49)
 Unconnected minimum 65 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 74 minima and 74 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      3 missing connections, weight=    0.11273E+06
 decide> The unconnected minima in the chain and their distances are:
    30       43.04    42    38       16.76    47    50       28.69     1 
 

 tryconnect> 420-iteration DNEB run for minima 30_F and 42_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0697 Dev= 2.90% S= 53.47 time= 37.84
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  45.61

 >>>>>  Path run for ts 75 ...
 Plus  side of path:                    1280 steps. Energy=    -451.5889443       time=      13.31
 Minus side of path:                    1256 steps. Energy=    -450.5939816       time=      12.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5889443  3.1002         -448.4886957  2.1053         -450.5939816   8.265   7.275  26.393   8.260
        *NEW* (Placed in 75)                                    Known (#69)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 38_U and 47_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0992 Dev= 5.92% S= 23.57 time= 138.25
 Following    2 images are candidates for TS:    6   16  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=  50.06
 isnewts> transition state is the same as number       48 energy=     -446.1668838308
 tryconnect> Will not repeat search for TS      1 same as TS     48
 isnewts> transition state is the same as number       42 energy=     -446.4109410162
 tryconnect> Will not repeat search for TS      2 same as TS     42

 tryconnect> 280-iteration DNEB run for minima 1_S and 50_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0876 Dev= 0.90% S= 30.86 time= 16.93
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=  60.98
 isnewts> transition state is the same as number       70 energy=     -454.3280161521
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       44 energy=     -448.3241860733
 tryconnect> Will not repeat search for TS      2 same as TS     44

 >>>>>  Path run for ts 76 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1156 steps. Energy=    -455.3423495       time=      11.52
 Minus side of path:                    1224 steps. Energy=    -455.2109394       time=      12.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3423495  1.0143         -454.3280162 0.88292         -455.2109394   6.661   6.103   7.862  27.729
        Known (#72)                                             Known (#65)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 75 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      3 missing connections, weight=    0.11496E+06
 decide> The unconnected minima in the chain and their distances are:
    21       43.05    42    64       22.52    57    35       28.76     1 
 

 tryconnect> 420-iteration DNEB run for minima 21_F and 42_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0880 Dev= 3.79% S= 53.99 time= 37.87
 Following    2 images are candidates for TS:    1    8  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):        154
 DNEB run yielded 2 true transition state(s) time= 102.60
 isnewts> transition state is the same as number       22 energy=     -448.1366215536
 tryconnect> Will not repeat search for TS      1 same as TS     22

 >>>>>  Path run for ts 77 ...
 Plus  side of path:                    1841 steps. Energy=    -450.5893851       time=      22.68
 Minus side of path:                    1448 steps. Energy=    -450.4054345       time=      15.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5893851  4.8474         -445.7420195  4.6634         -450.4054345  70.038  63.186   2.110 103.312
        Known (#67)                                             *NEW* (Placed in 76)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 57_U and 64_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0272 Dev= 0.02% S= 22.67 time= 9.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  25.66

 >>>>>  Path run for ts 78 ...
 Plus  side of path:                    1241 steps. Energy=    -447.2516369       time=      12.71
 Minus side of path:                    1251 steps. Energy=    -447.2725401       time=      12.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2516369 0.22712         -447.0245119 0.24803         -447.2725401  23.251  22.519   2.375  91.802
        Known (#64)                                             Known (#57)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 35_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0657 Dev= 1.12% S= 31.18 time= 16.92
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  69.11
 isnewts> transition state is the same as number       70 energy=     -454.3280161521
 tryconnect> Will not repeat search for TS      1 same as TS     70
 isnewts> transition state is the same as number       44 energy=     -448.3241860743
 tryconnect> Will not repeat search for TS      2 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 76 minima and 78 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     28 steps with      4 missing connections, weight=     75367.    
 decide> The unconnected minima in the chain and their distances are:
    21       28.54    75    75        1.99    19    76       30.24    62    50       29.03    65 
 

 tryconnect> 280-iteration DNEB run for minima 21_F and 75_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0532 Dev= 0.51% S= 30.22 time= 16.99
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.07
 isnewts> transition state is the same as number       22 energy=     -448.1366215439
 tryconnect> Will not repeat search for TS      1 same as TS     22

 tryconnect> 70-iteration DNEB run for minima 19_U and 75_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0109 Dev= 0.00% S= 2.00 time= 1.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  19.30

 >>>>>  Path run for ts 79 ...
 Plus  side of path:                    1227 steps. Energy=    -451.5889443       time=      12.55
 Minus side of path:                    1130 steps. Energy=    -451.5838499       time=      11.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5889443 0.11009E-01     -451.5779352 0.59147E-02     -451.5838499   2.081   1.994   5.884  37.047
        Known (#75)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 62_U and 76_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0303 Dev= 0.42% S= 32.00 time= 21.41
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  39.40

 >>>>>  Path run for ts 80 ...
 Plus  side of path:                    1150 steps. Energy=    -451.9559774       time=      11.45
 Minus side of path:                    1146 steps. Energy=    -451.9252890       time=      11.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9559774 0.51087E-01     -451.9048902 0.20399E-01     -451.9252890   7.816   7.577   2.350  92.777
        *NEW* (Placed in 77)                                    *NEW* (Placed in 78)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 50_U and 65_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2151 Dev= 1.03% S= 31.82 time= 16.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  23.76
 isnewts> transition state is the same as number       44 energy=     -448.3241860732
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 78 minima and 80 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     30 steps with      4 missing connections, weight=     67632.    
 decide> The unconnected minima in the chain and their distances are:
    26       29.19    75    76        8.37    78    77       26.00    62    35       29.09    65 
 

 tryconnect> 280-iteration DNEB run for minima 26_F and 75_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0556 Dev= 0.31% S= 30.21 time= 16.99
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  56.73
 isnewts> transition state is the same as number       29 energy=     -449.8489080041
 tryconnect> Will not repeat search for TS      1 same as TS     29

 tryconnect> 70-iteration DNEB run for minima 76_U and 78_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2268 Dev= 0.36% S= 8.66 time= 1.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  24.66

 >>>>>  Path run for ts 81 ...
 Plus  side of path:                    1127 steps. Energy=    -450.4054345       time=      11.14
 Minus side of path:                    1189 steps. Energy=    -451.9252890       time=      12.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.4054345 0.24285         -450.1625839  1.7627         -451.9252890   9.707   8.367   6.994  31.169
        Known (#76)                                             Known (#78)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 62_U and 77_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0332 Dev= 0.05% S= 26.44 time= 13.06
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  42.83

 >>>>>  Path run for ts 82 ...
 Plus  side of path:                    1294 steps. Energy=    -452.0604128       time=      13.52
 Minus side of path:                    1185 steps. Energy=    -451.9559774       time=      11.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0604128  1.1813         -450.8791526  1.0768         -451.9559774  31.456  29.604   2.284  95.465
        *NEW* (Placed in 79)                                    Known (#77)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 35_U and 65_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2110 Dev= 0.83% S= 32.14 time= 16.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  24.45
 isnewts> transition state is the same as number       44 energy=     -448.3241860738
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 79 minima and 82 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      3 missing connections, weight=     51198.    
 decide> The unconnected minima in the chain and their distances are:
    21       29.50    69    79        9.26    62    51       29.13    66 
 

 tryconnect> 280-iteration DNEB run for minima 21_F and 69_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0614 Dev= 1.75% S= 32.42 time= 17.00
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  47.85
 isnewts> transition state is the same as number       22 energy=     -448.1366215542
 tryconnect> Will not repeat search for TS      1 same as TS     22
 isnewts> transition state is the same as number       75 energy=     -448.4886957449
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 83 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1260 steps. Energy=    -451.5889443       time=      13.03
 Minus side of path:                    1270 steps. Energy=    -450.5939816       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5889443  3.1002         -448.4886957  2.1053         -450.5939816   8.266   7.276  26.327   8.280
        Known (#75)                                             Known (#69)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 62_U and 79_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2384 Dev= 0.01% S= 9.26 time= 1.29
 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= 116.33

 tryconnect> 280-iteration DNEB run for minima 51_U and 66_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0272 Dev= 1.29% S= 29.93 time= 16.95
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  37.15
 isnewts> transition state is the same as number       51 energy=     -451.5131982914
 tryconnect> Will not repeat search for TS      1 same as TS     51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 79 minima and 83 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     31 steps with      3 missing connections, weight=     54245.    
 decide> The unconnected minima in the chain and their distances are:
    21       29.91    67    79        9.26    62    51       29.59    72 
 

 tryconnect> 280-iteration DNEB run for minima 21_F and 67_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0850 Dev= 1.93% S= 32.47 time= 17.00
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  50.48
 isnewts> transition state is the same as number       22 energy=     -448.1366215544
 tryconnect> Will not repeat search for TS      1 same as TS     22
 isnewts> transition state is the same as number       75 energy=     -448.4886957464
 tryconnect> Will not repeat search for TS      2 same as TS     75

 tryconnect> 735-iteration DNEB run for minima 62_U and 79_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4668497196E-01
 Double-ended search iterations= 550 RMS= 0.0009 Dev= 0.14% S= 9.37 time= 86.51
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=  15.50

 >>>>>  Path run for ts 84 ...
 Plus  side of path:                    1208 steps. Energy=    -452.0604128       time=      12.27
 Minus side of path:                    1258 steps. Energy=    -452.0729157       time=      12.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.0604128 0.84440E-02     -452.0519687 0.20947E-01     -452.0729157   9.434   9.257   1.831 119.090
        Known (#79)                                             Known (#62)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 51_U and 72_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0468 Dev= 0.21% S= 30.95 time= 16.94
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  60.32
 isnewts> transition state is the same as number       51 energy=     -451.5131982908
 tryconnect> Will not repeat search for TS      1 same as TS     51

 >>>>>  Path run for ts 85 ...
 Plus  side of path:                    1184 steps. Energy=    -455.7322302       time=      11.92
 Minus side of path:                    1200 steps. Energy=    -455.6099858       time=      12.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.7322302  1.0075         -454.7246987 0.88529         -455.6099858   6.476   5.977   8.335  26.154
        *NEW* (Placed in 80)                                    Known (#66)
 Unconnected minimum 80 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 80 minima and 85 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      2 missing connections, weight=     53578.    
 decide> The unconnected minima in the chain and their distances are:
    26       30.03    69    50       29.81    66 
 

 tryconnect> 315-iteration DNEB run for minima 26_F and 69_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1026 Dev= 1.59% S= 32.79 time= 21.43
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):        126
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  85.44
 isnewts> transition state is the same as number       29 energy=     -449.8489080042
 tryconnect> Will not repeat search for TS      1 same as TS     29
 isnewts> transition state is the same as number       75 energy=     -448.4886957461
 tryconnect> Will not repeat search for TS      2 same as TS     75

 tryconnect> 280-iteration DNEB run for minima 50_U and 66_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1022 Dev= 0.61% S= 31.95 time= 16.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  23.54
 isnewts> transition state is the same as number       44 energy=     -448.3241860679
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 80 minima and 85 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     32 steps with      2 missing connections, weight=     54116.    
 decide> The unconnected minima in the chain and their distances are:
    22       30.09    20    35       29.95    66 
 

 tryconnect> 315-iteration DNEB run for minima 20_U and 22_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0571 Dev= 1.04% S= 32.38 time= 21.43
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  24.08
 isnewts> transition state is the same as number       68 energy=     -448.3525026057
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 86 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1300 steps. Energy=    -450.2551825       time=      13.60
 Minus side of path:                    1251 steps. Energy=    -448.7934531       time=      12.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2551825  1.9027         -448.3525026 0.44095         -448.7934531   8.732   8.243   4.668  46.704
        Known (#30)                                             Known (#22)
 Alternative path found between members of the F set.

 tryconnect> 280-iteration DNEB run for minima 35_U and 66_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1096 Dev= 0.53% S= 32.41 time= 16.95
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  24.21
 isnewts> transition state is the same as number       44 energy=     -448.3241860638
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 80 minima and 86 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      2 missing connections, weight=     55224.    
 decide> The unconnected minima in the chain and their distances are:
    26       30.39    67    51       30.06    80 
 

 tryconnect> 315-iteration DNEB run for minima 26_F and 67_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0731 Dev= 1.51% S= 33.15 time= 21.43
 Following    2 images are candidates for TS:    3    7  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time= 151.51
 isnewts> transition state is the same as number       75 energy=     -448.4886957469
 tryconnect> Will not repeat search for TS      1 same as TS     75

 tryconnect> 315-iteration DNEB run for minima 51_U and 80_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0326 Dev= 0.61% S= 31.65 time= 21.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  32.97
 isnewts> transition state is the same as number       51 energy=     -451.5131982915
 tryconnect> Will not repeat search for TS      1 same as TS     51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 80 minima and 86 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      2 missing connections, weight=     58545.    
 decide> The unconnected minima in the chain and their distances are:
    30       31.31    20    50       30.31    72 
 

 tryconnect> 315-iteration DNEB run for minima 20_U and 30_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0345 Dev= 0.11% S= 32.67 time= 21.42
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  41.02

 >>>>>  Path run for ts 87 ...
 Plus  side of path:                    1399 steps. Energy=    -451.7493538       time=      15.12
 Minus side of path:                    1287 steps. Energy=    -450.2551825       time=      13.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7493538  1.9263         -449.8230579 0.43212         -450.2551825  37.499  31.547   1.720 126.779
        Known (#20)                                             Known (#30)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 50_F and 72_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0933 Dev= 0.82% S= 33.94 time= 21.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  20.39
 isnewts> transition state is the same as number       44 energy=     -448.3241860748
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 80 minima and 87 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      1 missing connections, weight=     28019.    
 decide> The unconnected minima in the chain and their distances are:
    35       30.37    72 
 

 tryconnect> 315-iteration DNEB run for minima 35_F and 72_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0716 Dev= 1.35% S= 34.28 time= 21.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  25.40
 isnewts> transition state is the same as number       44 energy=     -448.3241860741
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 80 minima and 87 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with      1 missing connections, weight=     29151.    
 decide> The unconnected minima in the chain and their distances are:
    50       30.78    80 
 

 tryconnect> 315-iteration DNEB run for minima 50_F and 80_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0889 Dev= 0.96% S= 33.88 time= 21.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  24.35
 isnewts> transition state is the same as number       44 energy=     -448.3241860749
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 80 minima and 87 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     34 steps with      1 missing connections, weight=     29547.    
 decide> The unconnected minima in the chain and their distances are:
    35       30.92    80 
 

 tryconnect> 315-iteration DNEB run for minima 35_F and 80_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0807 Dev= 1.68% S= 34.66 time= 21.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  25.46
 isnewts> transition state is the same as number       44 energy=     -448.3241860748
 tryconnect> Will not repeat search for TS      1 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 80 minima and 87 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      1 missing connections, weight=     35099.    
 decide> The unconnected minima in the chain and their distances are:
    51       25.99    49 
 

 tryconnect> 805-iteration DNEB run for minima 49_S and 51_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0300 Dev= 5.54% S= 33.79 time= 137.88
 Following    2 images are candidates for TS:    6   19  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  51.50
 isnewts> transition state is the same as number       58 energy=     -454.7698512247
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       51 energy=     -451.5131982914
 tryconnect> Will not repeat search for TS      2 same as TS     51

 >>>>>  Path run for ts 88 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1217 steps. Energy=    -455.6099858       time=      12.38
 Minus side of path:                    1224 steps. Energy=    -455.2109394       time=      12.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6099858 0.84013         -454.7698512 0.44109         -455.2109394   8.664   8.151  18.532  11.763
        Known (#66)                                             Known (#65)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 80 minima and 88 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     33 steps with      1 missing connections, weight=     36144.    
 decide> The unconnected minima in the chain and their distances are:
    51       33.06    15 
 

 tryconnect> 315-iteration DNEB run for minima 15_S and 51_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0868 Dev= 1.23% S= 37.94 time= 21.39
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  43.26

 >>>>>  Path run for ts 89 ...
 Plus  side of path:                    1183 steps. Energy=    -457.5580481       time=      11.91
 Minus side of path:                    1185 steps. Energy=    -455.6099858       time=      11.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.5580481  5.4888         -452.0692372  3.5407         -455.6099858  23.552  20.286  13.744  15.862
        *NEW* (Placed in 81)                                    Known (#66)
 Unconnected minimum 81 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 81 minima and 89 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     32 steps with      1 missing connections, weight=     37277.    
 decide> The unconnected minima in the chain and their distances are:
    50       33.41    15 
 

 tryconnect> 350-iteration DNEB run for minima 15_S and 50_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2621 Dev= 3.11% S= 41.36 time= 26.34
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  60.02
 isnewts> transition state is the same as number       89 energy=     -452.0692372491
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       44 energy=     -448.3241860750
 tryconnect> Will not repeat search for TS      2 same as TS     44

 >>>>>  Path run for ts 90 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1179 steps. Energy=    -455.6099858       time=      11.83
 Minus side of path:                    1216 steps. Energy=    -457.5580481       time=      12.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6099858  3.5407         -452.0692372  5.4888         -457.5580481  23.553  20.291  13.697  15.916
        Known (#66)                                             Known (#81)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 81 minima and 90 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     31 steps with      1 missing connections, weight=     37450.    
 decide> The unconnected minima in the chain and their distances are:
    35       33.46    15 
 

 tryconnect> 350-iteration DNEB run for minima 15_S and 35_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0963 Dev= 3.83% S= 42.08 time= 26.36
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  64.11
 isnewts> transition state is the same as number       89 energy=     -452.0692372488
 tryconnect> Will not repeat search for TS      1 same as TS     89
 isnewts> transition state is the same as number       44 energy=     -448.3241860748
 tryconnect> Will not repeat search for TS      2 same as TS     44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 81 minima and 90 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     32 steps with      1 missing connections, weight=     38161.    
 decide> The unconnected minima in the chain and their distances are:
    51       26.72    16 
 

 tryconnect> 805-iteration DNEB run for minima 16_S and 51_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0375 Dev= 4.69% S= 31.29 time= 137.89
 Following    3 images are candidates for TS:    6   11   17  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         22
 DNEB run yielded 3 true transition state(s) time=  82.69
 isnewts> transition state is the same as number       43 energy=     -450.2424800697
 tryconnect> Will not repeat search for TS      1 same as TS     43
 isnewts> transition state is the same as number       58 energy=     -454.7698512251
 tryconnect> Will not repeat search for TS      2 same as TS     58

 >>>>>  Path run for ts 91 ...
 Plus  side of path:                    1458 steps. Energy=    -455.6099858       time=      16.01
 Minus side of path:                    1229 steps. Energy=    -451.8200371       time=      12.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6099858  4.2021         -451.4079115 0.41213         -451.8200371  33.179  29.150   2.040 106.867
        Known (#66)                                             Known (#51)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -450.5867733 0.93712        -449.6496545 0.89405        -450.5437017   6.221   5.609  10.914  19.974
  43     -450.5437017 0.30122        -450.2424801  4.8362        -455.0786864  31.315  23.980   2.365  92.195
  74     -455.0786864 0.56912E-04    -455.0786295 0.13231        -455.2109394   5.113   5.092   2.222  98.094
  58     -455.2109394 0.44109        -454.7698512 0.84013        -455.6099858   8.664   8.150  18.538  11.760
  91     -455.6099858  4.2021        -451.4079115 0.41213        -451.8200371  33.179  29.150   2.040 106.867
  44     -451.8200371  3.4959        -448.3241861  1.8412        -450.1654179   9.683   7.684  44.994   4.845
  50     -450.1654179  1.4423        -448.7231408 0.59989E-01    -448.7831303   1.360   1.289 208.517   1.045
  36     -448.7831303 0.29511        -448.4880163 0.36225        -448.8502694  17.265  16.995   2.163 100.784
  57     -448.8502694 0.58298E-01    -448.7919718  1.4420        -450.2339406   1.361   1.291 208.201   1.047
  49     -450.2339406 0.33290        -449.9010452 0.14130        -450.0423425  12.490  10.596   5.999  36.341
  42     -450.0423425  3.6314        -446.4109410  2.4513        -448.8622560   7.161   6.504  32.397   6.729
  48     -448.8622560  2.6954        -446.1668838  1.1057        -447.2725401  12.874  10.595  25.453   8.565
  78     -447.2725401 0.24803        -447.0245119 0.22712        -447.2516369  23.251  22.519   2.375  91.802
  56     -447.2516369 0.68162        -446.5700138 0.21951E-02    -446.5722088  23.022  22.969   2.010 108.474
  37     -446.5722088  3.7521        -442.8201584  5.8618        -448.6819753  57.919  49.735   1.924 113.319
  61     -448.6819753 0.24666        -448.4353195 0.97789E-01    -448.5331089  11.560  11.180   2.978  73.194
  55     -448.5331089  1.7016        -446.8315399  1.6378        -448.4693645  13.910  10.016  12.133  17.967
  41     -448.4693645  1.6771        -446.7922929  3.0944        -449.8867103   9.572   6.085  59.234   3.680
  47     -449.8867103  1.4477        -448.4390444  2.2703        -450.7093223  19.734  16.398  11.118  19.608
  54     -450.7093223 0.60116        -450.1081640 0.86756        -450.9757253   9.682   8.886  13.547  16.093
  40     -450.9757253 0.81969        -450.1560330 0.47111        -450.6271412  19.695  10.265   2.899  75.203
  60     -450.6271412 0.48979        -450.1373522 0.18133        -450.3186795  14.477  12.866   3.489  62.478
  53     -450.3186795 0.14623        -450.1724522  1.9005        -452.0729157  39.164  37.187   1.857 117.392
  84     -452.0729157 0.20947E-01    -452.0519687 0.84440E-02    -452.0604128   9.434   9.257   1.831 119.090
  82     -452.0604128  1.1813        -450.8791526  1.0768        -451.9559774  31.456  29.604   2.284  95.465
  80     -451.9559774 0.51087E-01    -451.9048902 0.20399E-01    -451.9252890   7.816   7.577   2.350  92.777
  81     -451.9252890  1.7627        -450.1625839 0.24285        -450.4054345   9.707   8.367   6.994  31.169
  77     -450.4054345  4.6634        -445.7420195  4.8474        -450.5893851  70.038  63.186   2.110 103.312
  59     -450.5893851  2.1069        -448.4824898  3.1014        -451.5838499   8.261   7.268  26.460   8.239
  15     -451.5838499 0.33038        -451.2534671 0.49589        -451.7493538  28.243  26.853   3.048  71.530
  87     -451.7493538  1.9263        -449.8230579 0.43212        -450.2551825  37.499  31.547   1.720 126.779
  68     -450.2551825  1.9027        -448.3525026 0.44095        -448.7934531   8.732   8.243   4.670  46.680
  18     -448.7934531 0.38723        -448.4062190 0.19404        -448.6002618  18.668  17.676   2.828  77.075
  28     -448.6002618 0.92192        -447.6783431 0.11423        -447.7925763  43.737  39.393   2.305  94.579
  21     -447.7925763 0.93056        -446.8620206 0.58616E-01    -446.9206364  18.660  18.253   2.059 105.892

 Number of TS in the path       =     35
 Number of cycles               =     38

 Elapsed time=                             14583.56
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           1099176 time=        8176.78 %= 56.1
 OPTIM> # of energy+gradient+Hessian calls=     11475 time=        3176.87 %= 21.8
