
 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 05/24/2012 at 21:20:11
  [-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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -452.2781596     RMS force=    0.8936516820E-06
 OPTIM> Final energy  =    -452.7320068     RMS force=    0.9835071976E-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=    0.12545E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 525 RMS= 0.0361 Dev= 5.35% S= 60.96 time= 60.80
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 123.75
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.25090E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0372 Dev= 4.87% S= 60.41 time= 142.07
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 142.90
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 875 RMS= 0.0492 Dev= 4.98% S= 61.38 time= 167.73
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 123.59
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 945 RMS= 0.0240 Dev= 6.04% S= 62.61 time= 195.73
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 135.44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     29 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 1015 RMS= 0.0189 Dev= 5.13% S= 62.41 time= 225.81
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        235
 DNEB run yielded 1 true transition state(s) time= 119.07

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1467 steps. Energy=    -452.6231471       time=      16.88
 Minus side of path:                    2142 steps. Energy=    -452.7320068       time=      29.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6231471  2.9343         -449.6888150  3.0432         -452.7320068  70.823  59.404   1.870 116.608
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.14591E+06
 decide> The unconnected minima in the chain and their distances are:
     3       52.65     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 3_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 525 RMS= 0.0530 Dev= 3.63% S= 62.95 time= 59.44
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        182
 DNEB run yielded 1 true transition state(s) time=  88.83

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    2177 steps. Energy=    -452.7320068       time=      30.23
 Minus side of path:                    2099 steps. Energy=    -455.3377743       time=      28.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7320068  3.3274         -449.4046216  5.9332         -455.3377743 107.023  81.320   2.198  99.177
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.29181E+06
 decide> The unconnected minima in the chain and their distances are:
     3       52.65     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 3_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 1015 RMS= 0.0173 Dev= 4.98% S= 65.25 time= 220.85
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=  50.85

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1463 steps. Energy=    -452.2781596       time=      16.17
 Minus side of path:                    1380 steps. Energy=    -451.0950524       time=      15.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2781596  1.7678         -450.5103895 0.58466         -451.0950524  49.013  47.769   1.731 125.947
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     33269.    
 decide> The unconnected minima in the chain and their distances are:
     3       32.16     5 
 

 tryconnect> 315-iteration DNEB run for minima 3_F and 5_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0551 Dev= 2.87% S= 36.80 time= 21.39
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  57.48

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1335 steps. Energy=    -452.6231471       time=      14.04
 Minus side of path:                    1307 steps. Energy=    -451.2337141       time=      13.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6231471  2.1657         -450.4574125 0.77630         -451.2337141  29.664  28.905   2.025 107.654
        Known (#3)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4350.2    
 decide> The unconnected minima in the chain and their distances are:
     6       16.32     5 
 

 tryconnect> 140-iteration DNEB run for minima 5_S and 6_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.4864 Dev= 1.29% S= 17.76 time= 4.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  81.36

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1512 steps. Energy=    -450.5547688       time=      16.90
 Minus side of path:                    1676 steps. Energy=    -452.2781596       time=      19.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5547688  4.2047         -446.3501045  5.9281         -452.2781596  62.298  21.595   1.973 110.513
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     8700.5    
 decide> The unconnected minima in the chain and their distances are:
     6       16.32     5 
 

 tryconnect> 1015-iteration DNEB run for minima 5_S and 6_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 1015 RMS= 0.0298 Dev= 5.42% S= 34.91 time= 218.78
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  62.83

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1387 steps. Energy=    -450.9153432       time=      15.10
 Minus side of path:                    2024 steps. Energy=    -458.1882429       time=      26.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9153432  3.4068         -447.5084995  10.680         -458.1882429  75.975  50.857   1.956 111.455
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     47038.    
 decide> The unconnected minima in the chain and their distances are:
     3       16.92     8     8       34.81     5 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1617 Dev= 0.86% S= 19.26 time= 6.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  36.35

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1306 steps. Energy=    -450.9153432       time=      13.80
 Minus side of path:                    1322 steps. Energy=    -453.2555969       time=      13.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9153432 0.18390         -450.7314426  2.5242         -453.2555969  19.067  18.454   2.002 108.890
        Known (#8)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 5_S and 8_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2179 Dev= 1.64% S= 36.26 time= 26.31
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=  53.23
 isnewts> transition state is the same as number        7 energy=     -450.7314426124
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1337 steps. Energy=    -453.2555969       time=      14.28
 Minus side of path:                    1319 steps. Energy=    -451.0950524       time=      14.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2555969  2.3874         -450.8681854 0.22687         -451.0950524  28.559  28.085   1.794 121.505
        Known (#10)                                             Known (#5)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1297 steps. Energy=    -450.9153432       time=      14.24
 Minus side of path:                    1354 steps. Energy=    -453.2555969       time=      15.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9153432 0.18390         -450.7314426  2.5242         -453.2555969  19.067  18.454   2.002 108.888
        Known (#8)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3297.9    
 decide> The unconnected minima in the chain and their distances are:
     3       14.88    10 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 10_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.4843 Dev= 0.92% S= 16.60 time= 4.49
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 118.80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6595.9    
 decide> The unconnected minima in the chain and their distances are:
     3       14.88    10 
 

 tryconnect> 1015-iteration DNEB run for minima 3_F and 10_S using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 1015 RMS= 0.0392 Dev= 4.66% S= 23.92 time= 220.32
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  36.01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1507 steps. Energy=    -453.2555969       time=      16.87
 Minus side of path:                    2171 steps. Energy=    -456.1288307       time=      29.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2555969  6.9391         -446.3165046  9.8123         -456.1288307  93.294  41.400   2.091 104.255
        Known (#10)                                             *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     9694.9    
 decide> The unconnected minima in the chain and their distances are:
     3       16.92     8 
 

 tryconnect> 1015-iteration DNEB run for minima 3_F and 8_S using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 1015 RMS= 0.1326 Dev= 4.99% S= 25.69 time= 219.64
 Following    2 images are candidates for TS:   18   28  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=  61.96
 isnewts> transition state is the same as number       10 energy=     -446.3165045915
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        7 energy=     -450.7314426124
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1515 steps. Energy=    -453.2555969       time=      17.00
 Minus side of path:                    2157 steps. Energy=    -456.1288307       time=      29.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.2555969  6.9391         -446.3165046  9.8123         -456.1288307  93.304  41.492   2.083 104.640
        Known (#10)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     18684.    
 decide> The unconnected minima in the chain and their distances are:
     6       26.54    10 
 

 tryconnect> 245-iteration DNEB run for minima 6_F and 10_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 955 RMS= 1.2209 Dev= 0.83% S= 164.90 time= 50.31
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 127.94
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     20729.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.47     8 
 

 tryconnect> 280-iteration DNEB run for minima 6_F and 8_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 829 RMS= 0.8829 Dev= 1.76% S= 170.05 time= 49.95
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        170
 Converged to TS (number of iterations):        132
 DNEB run yielded 2 true transition state(s) time= 188.22

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1309 steps. Energy=    -445.8019303       time=      13.62
 Minus side of path:                    1293 steps. Energy=    -448.0372526       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.8019303  3.6476         -442.1542911  5.8830         -448.0372526  14.697  10.789  22.700   9.604
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    2004 steps. Energy=    -449.8849309       time=      25.89
 Minus side of path:                    2481 steps. Energy=    -449.9161654       time=      36.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8849309  6.4484         -443.4365209  6.4796         -449.9161654 123.893 100.230   1.896 114.954
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     37368.    
 decide> The unconnected minima in the chain and their distances are:
     6       26.54    10 
 

 tryconnect> 1015-iteration DNEB run for minima 6_F and 10_S using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 1015 RMS= 0.5534 Dev= 3.12% S= 183.23 time= 219.52
 Following    5 images are candidates for TS:    8   12   14   16   24  
 Converged to TS (number of iterations):         80
 Converged to TS (number of iterations):         79
 Converged to TS (number of iterations):         82
 Converged to TS (number of iterations):        151
 Converged to TS (number of iterations):        118
 DNEB run yielded 5 true transition state(s) time= 327.71

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1361 steps. Energy=    -450.9227226       time=      14.62
 Minus side of path:                    1324 steps. Energy=    -452.2781596       time=      14.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9227226  2.4215         -448.5011976  3.7770         -452.2781596  11.691   8.822  20.492  10.638
        *NEW* (Placed in 16)                                    Known (#1)
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1312 steps. Energy=    -450.5000172       time=      13.59
 Minus side of path:                    1316 steps. Energy=    -449.7403932       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5000172 0.94746         -449.5525606 0.18783         -449.7403932   2.349   2.261  21.974   9.921
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1206 steps. Energy=    -453.4744485       time=      12.14
 Minus side of path:                    1276 steps. Energy=    -452.2491062       time=      13.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.4744485  1.7268         -451.7476934 0.50141         -452.2491062   1.752   1.484 176.414   1.236
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1299 steps. Energy=    -450.9437984       time=      13.54
 Minus side of path:                    1317 steps. Energy=    -453.3245579       time=      13.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9437984  3.6479         -447.2959251  6.0286         -453.3245579  14.607  10.756  23.385   9.322
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1286 steps. Energy=    -452.6231471       time=      13.31
 Minus side of path:                    1305 steps. Energy=    -452.0962915       time=      13.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6231471  1.0422         -451.5809755 0.51532         -452.0962915  11.523  11.479   1.811 120.407
        Known (#3)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 23 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6877.6    
 decide> The unconnected minima in the chain and their distances are:
    23       19.02    10 
 

 tryconnect> 175-iteration DNEB run for minima 10_S and 23_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 1366 RMS= 0.3358 Dev= 1.85% S= 162.42 time= 51.43
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):        135
 Converged to TS (number of iterations):         69
 DNEB run yielded 2 true transition state(s) time= 128.33

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1328 steps. Energy=    -443.0241901       time=      13.97
 Minus side of path:                    1309 steps. Energy=    -441.3324176       time=      13.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.0241901  5.1197         -437.9044454  3.4280         -441.3324176  17.555  10.786  25.251   8.633
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      4     5
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     77
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      4     5
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     77
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -437.9044454     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1304 steps. Energy=    -447.7501029       time=      13.69
 Minus side of path:                    1304 steps. Energy=    -448.9846593       time=      13.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7501029 0.49774         -447.2523639  1.7323         -448.9846593   1.755   1.486 177.969   1.225
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 25 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     13755.    
 decide> The unconnected minima in the chain and their distances are:
    23       19.02    10 
 

 tryconnect> 1015-iteration DNEB run for minima 10_S and 23_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 1133 RMS= 0.2547 Dev= 2.31% S= 196.72 time= 245.34
 Following    4 images are candidates for TS:    4   12   15   19  
 Converged to TS (number of iterations):         53
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        192
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 396.93

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1762 steps. Energy=    -451.9362415       time=      21.45
 Minus side of path:                    1297 steps. Energy=    -452.3408595       time=      13.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9362415  2.5904         -449.3458615  2.9950         -452.3408595  30.931  24.675   2.112 103.199
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1520 steps. Energy=    -449.7653912       time=      16.95
 Minus side of path:                    1310 steps. Energy=    -450.2246726       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7653912  1.0777         -448.6876856  1.5370         -450.2246726  38.384  27.198   3.708  58.790
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 29 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     19072.    
 decide> The unconnected minima in the chain and their distances are:
    23       26.72     8 
 

 tryconnect> 280-iteration DNEB run for minima 8_S and 23_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 1185 RMS= 0.4559 Dev= 1.30% S= 170.63 time= 71.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  66.96

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1316 steps. Energy=    -432.8648349       time=      13.57
 Minus side of path:                    1317 steps. Energy=    -430.6326860       time=      13.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -432.8648349  5.8835         -426.9813703  3.6513         -430.6326860  14.685  10.794  22.677   9.613
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      5     6
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     92
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      5     6
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     92
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -426.9813703     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 29 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     35082.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.65    27    26       18.46    16 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 27_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0433 Dev= 4.00% S= 34.12 time= 21.97
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         63
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 170.61

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1435 steps. Energy=    -453.1453415       time=      15.78
 Minus side of path:                    1307 steps. Energy=    -452.7320068       time=      13.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.47309         -452.6722522 0.59755E-01     -452.7320068  24.296  22.939   1.614 135.037
        *NEW* (Placed in 30)                                    Known (#2)
 Unconnected minimum 30 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 16_S and 26_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0573 Dev= 0.06% S= 18.82 time= 6.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=  34.96

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1378 steps. Energy=    -450.3504127       time=      14.71
 Minus side of path:                    1359 steps. Energy=    -450.9227226       time=      14.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3504127 0.59339         -449.7570197  1.1657         -450.9227226  21.336  20.513   2.511  86.821
        *NEW* (Placed in 31)                                    Known (#16)
 Unconnected minimum 31 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 31 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     29433.    
 decide> The unconnected minima in the chain and their distances are:
    30       27.44    27    26       20.63     1 
 

 tryconnect> 280-iteration DNEB run for minima 27_U and 30_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0510 Dev= 1.38% S= 29.70 time= 17.54
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=  46.15

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1515 steps. Energy=    -453.1453415       time=      17.01
 Minus side of path:                    1333 steps. Energy=    -453.1628533       time=      14.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.89192         -452.2534257 0.90943         -453.1628533  47.344  40.305   1.775 122.813
        Known (#30)                                             *NEW* (Placed in 32)
 Unconnected minimum 32 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 26_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0841 Dev= 0.63% S= 21.71 time= 9.84
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=  23.06
 isnewts> transition state is the same as number       14 energy=     -448.5011976437
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1368 steps. Energy=    -450.9227226       time=      14.72
 Minus side of path:                    1313 steps. Energy=    -452.2781596       time=      13.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9227226  2.4215         -448.5011976  3.7770         -452.2781596  11.747   8.880  19.093  11.418
        Known (#16)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 32 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     9760.9    
 decide> The unconnected minima in the chain and their distances are:
    32       21.37    10 
 

 tryconnect> 210-iteration DNEB run for minima 10_S and 32_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1037 Dev= 0.70% S= 23.21 time= 9.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  66.22

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1314 steps. Energy=    -453.8863868       time=      13.92
 Minus side of path:                    1551 steps. Energy=    -456.1288307       time=      17.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8863868  4.6448         -449.2415590  6.8873         -456.1288307  44.964  37.231   1.818 119.886
        *NEW* (Placed in 33)                                    Known (#11)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 33 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     15604.    
 decide> The unconnected minima in the chain and their distances are:
    32       24.99     8 
 

 tryconnect> 245-iteration DNEB run for minima 8_S and 32_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0708 Dev= 0.72% S= 27.21 time= 13.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=  76.66
 isnewts> transition state is the same as number       28 energy=     -449.2415590438
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1333 steps. Energy=    -453.8863868       time=      14.33
 Minus side of path:                    1551 steps. Energy=    -456.1288307       time=      17.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8863868  4.6448         -449.2415590  6.8873         -456.1288307  44.964  37.231   1.816 120.043
        Known (#33)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 33 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     19522.    
 decide> The unconnected minima in the chain and their distances are:
    32       21.37    10 
 

 tryconnect> 1015-iteration DNEB run for minima 10_S and 32_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 1015 RMS= 0.0289 Dev= 5.16% S= 29.64 time= 219.54
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  60.54
 isnewts> transition state is the same as number       28 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS     28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 33 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     31208.    
 decide> The unconnected minima in the chain and their distances are:
    32       24.99     8 
 

 tryconnect> 1015-iteration DNEB run for minima 8_S and 32_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 1015 RMS= 0.0206 Dev= 4.74% S= 34.35 time= 218.68
 Following    2 images are candidates for TS:    1   13  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  89.06
 isnewts> transition state is the same as number        7 energy=     -450.7314426124
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number       28 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      2 same as TS     28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 33 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     38144.    
 decide> The unconnected minima in the chain and their distances are:
    23       26.72     8 
 

 tryconnect> 1015-iteration DNEB run for minima 8_S and 23_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 1386 RMS= 0.3424 Dev= 2.12% S= 194.11 time= 301.19
 Following    4 images are candidates for TS:    5   13   16   20  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        111
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        111
 DNEB run yielded 2 true transition state(s) time= 378.29

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1294 steps. Energy=    -449.0252420       time=      13.27
 Minus side of path:                    1343 steps. Energy=    -449.6111217       time=      14.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0252420 0.15455         -448.8706898 0.74043         -449.6111217  13.273  13.069   4.112  53.013
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1329 steps. Energy=    -444.0087148       time=      13.87
 Minus side of path:                    1291 steps. Energy=    -443.0874449       time=      13.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.0087148 0.93554         -443.0731707 0.14274E-01     -443.0874449  12.176  11.990   2.927  74.476
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -443.0731707     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 35 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     40489.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.34    11 
 

 tryconnect> 350-iteration DNEB run for minima 6_F and 11_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 754 RMS= 0.6697 Dev= 1.79% S= 179.25 time= 56.67
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        190
 Converged to TS (number of iterations):        152
 DNEB run yielded 2 true transition state(s) time= 197.67

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1315 steps. Energy=    -452.3680339       time=      13.70
 Minus side of path:                    1322 steps. Energy=    -450.0778200       time=      13.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3680339  2.3165         -450.0515499 0.26270E-01     -450.0778200   9.269   8.969   6.713  32.475
        *NEW* (Placed in 36)                                    *NEW* (Placed in 37)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1290 steps. Energy=    -451.0897224       time=      13.40
 Minus side of path:                    1296 steps. Energy=    -448.6667005       time=      13.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0897224  6.0082         -445.0815631  3.5851         -448.6667005  14.484  10.893  23.486   9.282
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 39 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     41457.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.47     8 
 

 tryconnect> 1015-iteration DNEB run for minima 6_F and 8_S using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 1147 RMS= 0.5578 Dev= 2.16% S= 186.48 time= 245.26
 Following    3 images are candidates for TS:    9   11   18  
 Converged to TS (number of iterations):        108
 Converged to TS (number of iterations):         80
 Converged to TS (number of iterations):        130
 DNEB run yielded 3 true transition state(s) time= 203.68
 isnewts> transition state is the same as number       15 energy=     -449.5525605683
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       17 energy=     -447.2959250659
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1306 steps. Energy=    -450.5924673       time=      13.69
 Minus side of path:                    1349 steps. Energy=    -452.2781596       time=      14.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5924673  3.4384         -447.1540988  5.1241         -452.2781596  17.466  10.784  25.736   8.471
        *NEW* (Placed in 40)                                    Known (#1)
 Unconnected minimum 40 found its way to S set.

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1314 steps. Energy=    -450.5000172       time=      13.45
 Minus side of path:                    1330 steps. Energy=    -449.7403932       time=      13.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5000172 0.94746         -449.5525606 0.18783         -449.7403932   2.349   2.261  21.979   9.919
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1329 steps. Energy=    -450.9437984       time=      13.81
 Minus side of path:                    1312 steps. Energy=    -453.3245579       time=      13.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9437984  3.6479         -447.2959251  6.0286         -453.3245579  14.607  10.756  23.397   9.317
        Known (#21)                                             Known (#22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 40 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     48236.    
 decide> The unconnected minima in the chain and their distances are:
    32       36.40     5 
 

 tryconnect> 350-iteration DNEB run for minima 5_S and 32_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2001 Dev= 3.17% S= 42.36 time= 26.34
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  56.29
 isnewts> transition state is the same as number       26 energy=     -452.2534256500
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1523 steps. Energy=    -453.1453415       time=      16.92
 Minus side of path:                    1321 steps. Energy=    -453.1628533       time=      13.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.89192         -452.2534256 0.90943         -453.1628533  47.344  40.305   1.775 122.810
        Known (#30)                                             Known (#32)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 40 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     50508.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.62    13    13       20.81    31 
 

 tryconnect> 350-iteration DNEB run for minima 6_F and 13_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1138 Dev= 3.20% S= 38.75 time= 26.16
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  35.96

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1297 steps. Energy=    -450.0052724       time=      13.22
 Minus side of path:                    1306 steps. Energy=    -451.1456636       time=      13.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0052724 0.90282         -449.1024479  2.0432         -451.1456636  13.602  12.128   6.789  32.113
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 13_U and 31_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.2566 Dev= 1.93% S= 23.67 time= 9.66
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 42 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8402.4    
 decide> The unconnected minima in the chain and their distances are:
     6        8.50    41    41       19.82     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 41_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2490 Dev= 0.18% S= 9.16 time= 1.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.38

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1342 steps. Energy=    -450.0052724       time=      13.92
 Minus side of path:                    1322 steps. Energy=    -450.0052724       time=      13.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0052724 0.95348         -449.0517933 0.95348         -450.0052724   6.106   3.092 108.857   2.003
        Known (#41)                                             Known (#41)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 5_S and 41_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.7913 Dev= 1.24% S= 22.15 time= 6.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.95

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1354 steps. Energy=    -449.8100186       time=      14.15
 Minus side of path:                    1328 steps. Energy=    -451.0950524       time=      13.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8100186  2.4695         -447.3404865  3.7546         -451.0950524  11.144   8.489  30.168   7.226
        *NEW* (Placed in 43)                                    Known (#5)
 Unconnected minimum 43 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 43 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4750.1    
 decide> The unconnected minima in the chain and their distances are:
     6       16.81    43 
 

 tryconnect> 175-iteration DNEB run for minima 6_F and 43_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 1.4680 Dev= 2.14% S= 20.13 time= 6.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  30.83

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1334 steps. Energy=    -449.8100186       time=      13.83
 Minus side of path:                    1328 steps. Energy=    -449.8100186       time=      13.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.8100186 0.89946         -448.9105589 0.89946         -449.8100186   5.833   3.091 108.892   2.002
        Known (#43)                                             Known (#43)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 43 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     5716.2    
 decide> The unconnected minima in the chain and their distances are:
     6        8.50    41    41       16.50    43 
 

 tryconnect> 665-iteration DNEB run for minima 6_F and 41_U using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 665 RMS= 0.0092 Dev= 4.41% S= 13.24 time= 93.54
 Following    2 images are candidates for TS:   10   14  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  40.11
 isnewts> transition state is the same as number       39 energy=     -449.0517932610
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                    1313 steps. Energy=    -451.2337141       time=      13.45
 Minus side of path:                    1340 steps. Energy=    -450.0052724       time=      13.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2337141  3.7735         -447.4602413  2.5450         -450.0052724  11.412   8.670  27.966   7.795
        Known (#6)                                              Known (#41)
 Unconnected minimum 41 found its way to F set.

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1361 steps. Energy=    -450.0052724       time=      14.16
 Minus side of path:                    1326 steps. Energy=    -450.0052724       time=      13.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0052724 0.95348         -449.0517933 0.95348         -450.0052724   6.109   3.092 108.809   2.004
        Known (#41)                                             Known (#41)
 Alternative path found between members of the F set.

 tryconnect> 140-iteration DNEB run for minima 41_F and 43_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 140 RMS= 0.6215 Dev= 1.19% S= 17.99 time= 4.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  84.68

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                    1652 steps. Energy=    -450.9227226       time=      18.96
 Minus side of path:                    1502 steps. Energy=    -449.3738171       time=      16.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9227226  5.8516         -445.0711313  4.3027         -449.3738171  61.071  20.436   1.991 109.479
        Known (#16)                                             *NEW* (Placed in 44)
 Unconnected minimum 44 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 44 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8976.3    
 decide> The unconnected minima in the chain and their distances are:
    41       16.50    43 
 

 tryconnect> 1015-iteration DNEB run for minima 41_F and 43_S using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 1015 RMS= 0.0707 Dev= 4.30% S= 34.52 time= 217.48
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  55.48

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    2302 steps. Energy=    -455.1627892       time=      31.49
 Minus side of path:                    1355 steps. Energy=    -452.3676397       time=      14.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1627892  10.013         -445.1496947  7.2179         -452.3676397  80.331  49.173   1.703 128.037
        *NEW* (Placed in 45)                                    *NEW* (Placed in 46)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 46 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     8353.6    
 decide> The unconnected minima in the chain and their distances are:
    42       17.98    46    45       13.64     9 
 

 tryconnect> 175-iteration DNEB run for minima 42_F and 46_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 1241 RMS= 22.6843 Dev= 0.22% S= 18.53 time= 46.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  57.54

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1314 steps. Energy=    -452.3676397       time=      13.43
 Minus side of path:                    1272 steps. Energy=    -451.1192957       time=      12.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3676397  2.1745         -450.1931551 0.92614         -451.1192957  20.417  17.585   1.760 123.889
        Known (#46)                                             *NEW* (Placed in 47)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 9_S and 45_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1615 Dev= 0.63% S= 14.54 time= 4.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=  43.88

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1290 steps. Energy=    -456.8676394       time=      13.30
 Minus side of path:                    1308 steps. Energy=    -458.0397656       time=      13.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.8676394 0.44554         -456.4221039  1.6177         -458.0397656  14.541  12.744   1.831 119.067
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 49 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     9228.0    
 decide> The unconnected minima in the chain and their distances are:
    41       18.75    46    45       13.81    11 
 

 tryconnect> 175-iteration DNEB run for minima 41_F and 46_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 980 RMS= 42.2165 Dev= 0.30% S= 20.24 time= 36.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  37.49
 isnewts> transition state is the same as number       39 energy=     -449.0517932966
 tryconnect> Will not repeat search for TS      1 same as TS     39

 tryconnect> 140-iteration DNEB run for minima 11_S and 45_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1009 Dev= 0.33% S= 14.50 time= 4.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.32

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                    1289 steps. Energy=    -455.1627892       time=      13.35
 Minus side of path:                    1331 steps. Energy=    -456.8676394       time=      13.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1627892  1.1702         -453.9925543  2.8751         -456.8676394  15.212  13.173   2.254  96.700
        Known (#45)                                             Known (#48)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 49 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     9500.3    
 decide> The unconnected minima in the chain and their distances are:
     6       16.81    43 
 

 tryconnect> 1015-iteration DNEB run for minima 6_F and 43_S using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 1015 RMS= 0.2352 Dev= 5.07% S= 33.27 time= 217.65
 Following    2 images are candidates for TS:   12   18  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):        102
 DNEB run yielded 2 true transition state(s) time=  83.03
 isnewts> transition state is the same as number       42 energy=     -447.4602413227
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       45 energy=     -445.1496947250
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 49 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1328 steps. Energy=    -451.2337141       time=      13.66
 Minus side of path:                    1349 steps. Energy=    -450.0052724       time=      13.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2337141  3.7735         -447.4602413  2.5450         -450.0052724  11.414   8.675  27.702   7.870
        Known (#6)                                              Known (#41)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 50 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2347 steps. Energy=    -455.1627892       time=      32.49
 Minus side of path:                    1355 steps. Energy=    -452.3676397       time=      14.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1627892  10.013         -445.1496947  7.2179         -452.3676397  80.336  49.147   1.694 128.670
        Known (#45)                                             Known (#46)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 49 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     10314.    
 decide> The unconnected minima in the chain and their distances are:
     3       21.36    46    48        8.30     9 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 46_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2648 Dev= 1.73% S= 24.80 time= 9.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  32.24

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1318 steps. Energy=    -450.5998489       time=      13.59
 Minus side of path:                    1288 steps. Energy=    -452.0962915       time=      13.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5998489  1.8367         -448.7631325  3.3332         -452.0962915  19.689  17.878   1.758 124.020
        *NEW* (Placed in 50)                                    Known (#23)
 Unconnected minimum 50 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 48_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2812 Dev= 0.21% S= 8.56 time= 1.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  23.86

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                    1286 steps. Energy=    -458.1882429       time=      13.25
 Minus side of path:                    1327 steps. Energy=    -458.0397656       time=      13.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.1882429  3.1614         -455.0268383  3.0129         -458.0397656  18.343  16.170   2.442  89.270
        Known (#9)                                              Known (#49)
 Unconnected minimum 49 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 50 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2861.9    
 decide> The unconnected minima in the chain and their distances are:
    50       14.20     8 
 

 tryconnect> 140-iteration DNEB run for minima 8_S and 50_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.2763 Dev= 1.14% S= 16.30 time= 4.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  42.50
 isnewts> transition state is the same as number       10 energy=     -446.3165045915
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 50 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2888.6    
 decide> The unconnected minima in the chain and their distances are:
    50       14.24    10 
 

 tryconnect> 140-iteration DNEB run for minima 10_S and 50_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.4931 Dev= 1.30% S= 16.26 time= 4.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  27.10
 isnewts> transition state is the same as number       51 energy=     -448.7631325061
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 53 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1314 steps. Energy=    -450.5998489       time=      13.53
 Minus side of path:                    1318 steps. Energy=    -452.0962915       time=      13.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5998489  1.8367         -448.7631325  3.3332         -452.0962915  19.688  17.877   1.759 123.942
        Known (#50)                                             Known (#23)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 50 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     4591.7    
 decide> The unconnected minima in the chain and their distances are:
    50       16.62    46 
 

 tryconnect> 140-iteration DNEB run for minima 46_S and 50_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.9734 Dev= 0.84% S= 18.46 time= 4.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  47.18

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                    1305 steps. Energy=    -450.5998489       time=      13.36
 Minus side of path:                    1338 steps. Energy=    -450.8991980       time=      13.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5998489 0.88351         -449.7163376  1.1829         -450.8991980  21.337  20.125   1.925 113.261
        Known (#50)                                             *NEW* (Placed in 51)
 Unconnected minimum 51 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 51 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     1252.1    
 decide> The unconnected minima in the chain and their distances are:
    51       10.78    46 
 

 tryconnect> 105-iteration DNEB run for minima 46_S and 51_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 892 RMS= 34.4991 Dev= 7.46% S= 11.46 time= 20.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        207
 DNEB run yielded 1 true transition state(s) time= 101.07
 isnewts> transition state is the same as number       54 energy=     -449.7163376392
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 55 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1318 steps. Energy=    -450.5998489       time=      13.54
 Minus side of path:                    1331 steps. Energy=    -450.8991980       time=      13.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5998489 0.88351         -449.7163376  1.1829         -450.8991980  21.337  20.125   1.925 113.271
        Known (#50)                                             Known (#51)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 51 minima and 55 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     2504.3    
 decide> The unconnected minima in the chain and their distances are:
    51       10.78    46 
 

 tryconnect> 840-iteration DNEB run for minima 46_S and 51_F using 24 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12406.16818    
 Double-ended search iterations= 1612 RMS= 0.7767 Dev= 1.77% S= 173.97 time= 287.31
 Following    2 images are candidates for TS:   11   16  
 Converged to TS (number of iterations):        123
 Converged to TS (number of iterations):         75
 DNEB run yielded 2 true transition state(s) time= 132.56

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                    1354 steps. Energy=    -451.9497043       time=      14.23
 Minus side of path:                    1301 steps. Energy=    -449.6740217       time=      13.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9497043  2.3097         -449.6400087 0.34013E-01     -449.6740217   9.778   9.511   7.551  28.870
        *NEW* (Placed in 52)                                    *NEW* (Placed in 53)
 Connection established between members of the U set.

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                    1316 steps. Energy=    -447.8794729       time=      13.58
 Minus side of path:                    1297 steps. Energy=    -446.4640547       time=      13.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8794729  3.1256         -444.7539119  1.7101         -446.4640547   5.429   2.259  80.096   2.722
        *NEW* (Placed in 54)                                    *NEW* (Placed in 55)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 55 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     3756.4    
 decide> The unconnected minima in the chain and their distances are:
    51       10.78    46 
 

 tryconnect> 1015-iteration DNEB run for minima 46_S and 51_F using 29 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      934.5548884    
 Double-ended search iterations= 1536 RMS= 0.6729 Dev= 1.35% S= 177.37 time= 330.61
 Following    3 images are candidates for TS:    6   12   19  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):        138
 Converged to TS (number of iterations):        102
 DNEB run yielded 3 true transition state(s) time= 186.67

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                    1312 steps. Energy=    -444.0849282       time=      13.42
 Minus side of path:                    1327 steps. Energy=    -444.8719952       time=      13.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.0849282 0.17528         -443.9096486 0.96235         -444.8719952   2.168   2.078  28.440   7.665
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -443.9096486     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                    2617 steps. Energy=    -449.7593265       time=      38.81
 Minus side of path:                    1741 steps. Energy=    -446.2760164       time=      20.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7593265  18.637         -431.1222542  15.154         -446.2760164 116.135  45.077   1.766 123.428
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom    106
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -431.1222542     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                    1314 steps. Energy=    -445.6042593       time=      13.58
 Minus side of path:                    1318 steps. Energy=    -447.8794729       time=      13.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.6042593  3.6493         -441.9549995  5.9245         -447.8794729  14.607  10.776  22.986   9.484
        *NEW* (Placed in 56)                                    Known (#54)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 56 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     5723.8    
 decide> The unconnected minima in the chain and their distances are:
    50       14.20     8 
 

 tryconnect> 1015-iteration DNEB run for minima 8_S and 50_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 1015 RMS= 0.1007 Dev= 5.99% S= 25.32 time= 218.36
 Following    3 images are candidates for TS:    2   10   25  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         23
 DNEB run yielded 3 true transition state(s) time=  82.52
 isnewts> transition state is the same as number        7 energy=     -450.7314426124
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number       10 energy=     -446.3165045915
 tryconnect> Will not repeat search for TS      2 same as TS     10
 isnewts> transition state is the same as number       51 energy=     -448.7631325061
 tryconnect> Will not repeat search for TS      3 same as TS     51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 56 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5777.1    
 decide> The unconnected minima in the chain and their distances are:
    50       14.24    10 
 

 tryconnect> 1015-iteration DNEB run for minima 10_S and 50_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 1015 RMS= 0.1874 Dev= 4.93% S= 23.94 time= 219.03
 Following    2 images are candidates for TS:   13   26  
 Converged to TS (number of iterations):         90
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time= 105.58
 isnewts> transition state is the same as number       28 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS     28
 isnewts> transition state is the same as number       51 energy=     -448.7631325061
 tryconnect> Will not repeat search for TS      2 same as TS     51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 56 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     5881.5    
 decide> The unconnected minima in the chain and their distances are:
    51       18.05    47 
 

 tryconnect> 175-iteration DNEB run for minima 47_S and 51_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 837 RMS= 144.0699 Dev= 0.26% S= 18.18 time= 31.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        131
 DNEB run yielded 1 true transition state(s) time=  74.50

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                    1651 steps. Energy=    -451.1192957       time=      18.86
 Minus side of path:                    1414 steps. Energy=    -452.1519952       time=      15.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.1192957  4.3524         -446.7668544  5.3851         -452.1519952  59.939  34.857   1.786 122.068
        Known (#47)                                             *NEW* (Placed in 57)
 Unconnected minimum 57 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 57 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     7434.6    
 decide> The unconnected minima in the chain and their distances are:
    51       19.52     8 
 

 tryconnect> 175-iteration DNEB run for minima 8_S and 51_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 1313 RMS= 1.9610 Dev= 1.53% S= 104.12 time= 49.13
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):        115
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 186.89

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                    1726 steps. Energy=    -435.0388105       time=      20.41
 Minus side of path:                    1460 steps. Energy=    -434.7982135       time=      15.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -435.0388105  19.138         -415.9010066  18.897         -434.7982135  74.726  56.352   2.159 100.992
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
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      4     5
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     77
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -415.9010066     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 57 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     9183.4    
 decide> The unconnected minima in the chain and their distances are:
    50       16.62    46 
 

 tryconnect> 1015-iteration DNEB run for minima 46_S and 50_F using 29 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 1015 RMS= 0.0607 Dev= 4.29% S= 29.97 time= 217.87
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        190
 DNEB run yielded 1 true transition state(s) time= 102.59

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                    1465 steps. Energy=    -450.5756832       time=      16.16
 Minus side of path:                    1316 steps. Energy=    -450.1490059       time=      13.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5756832 0.69453         -449.8811581 0.26785         -450.1490059  32.510  21.337   1.687 129.197
        *NEW* (Placed in 58)                                    *NEW* (Placed in 59)
 Connection established between members of the U set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                             13475.19
 OPTIM> # of energy calls=                       1690 time=          12.47 %=  0.1
 OPTIM> # of energy+gradient calls=           1101291 time=        8128.79 %= 60.3
 OPTIM> # of energy+gradient+Hessian calls=      9611 time=        2581.55 %= 19.2
