
 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 05/25/2012 at 12:49:39
  [-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>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -448.0973399     RMS force=    0.8545232140E-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=    0.58687E+06
 decide> The unconnected minima in the chain and their distances are:
     2       83.72     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      25791.53263    
 Double-ended search iterations= 1816 RMS= 1.2145 Dev= 1.41% S= 219.22 time= 316.50
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  53.55

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1225 steps. Energy=    -447.5641778       time=      12.33
 Minus side of path:                    1263 steps. Energy=    -448.6930795       time=      12.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.5641778  2.0557         -445.5084327  3.1846         -448.6930795   7.475   6.839  27.705   7.869
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.15586E+07
 decide> The unconnected minima in the chain and their distances are:
     2       95.21     4     3       88.60     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.1102 Dev= 1.32% S= 127.56 time= 137.04
 Following    3 images are candidates for TS:    6   14   19  
 Converged to TS (number of iterations):        195
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):        229
 DNEB run yielded 3 true transition state(s) time= 295.49

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1289 steps. Energy=    -447.4315278       time=      13.76
 Minus side of path:                    1314 steps. Energy=    -447.2268822       time=      14.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4315278  1.9245         -445.5070589  1.7198         -447.2268822  26.455  19.786  13.461  16.196
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1233 steps. Energy=    -452.4307422       time=      13.86
 Minus side of path:                    1268 steps. Energy=    -453.2873047       time=      14.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4307422  2.0854         -450.3453623  2.9419         -453.2873047   8.521   7.226  25.962   8.397
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1298 steps. Energy=    -445.7889233       time=      14.36
 Minus side of path:                    2154 steps. Energy=    -449.2523308       time=      34.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.7889233 0.71026E-01     -445.7178974  3.5344         -449.2523308  53.831  51.413   1.914 113.888
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.1755 Dev= 2.85% S= 156.28 time= 138.07
 Following    3 images are candidates for TS:    9   14   20  
 Converged to TS (number of iterations):        170
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 323.62

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    2422 steps. Energy=    -457.0834223       time=      34.26
 Minus side of path:                    1746 steps. Energy=    -457.8016120       time=      20.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.0834223  6.1741         -450.9093157  6.8923         -457.8016120  84.009  58.795   3.166  68.851
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.77530E+06
 decide> The unconnected minima in the chain and their distances are:
     2       70.03     5     6       75.59     1 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 5_U using 21 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 735 RMS= 0.0821 Dev= 5.24% S= 81.82 time= 115.26
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):        132
 DNEB run yielded 2 true transition state(s) time= 107.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1482 steps. Energy=    -448.0973399       time=      16.36
 Minus side of path:                    1632 steps. Energy=    -448.0437024       time=      18.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0973399 0.53358         -447.5637644 0.47994         -448.0437024  49.198  45.383   1.579 138.043
        Known (#2)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1302 steps. Energy=    -447.2268822       time=      13.45
 Minus side of path:                    1591 steps. Energy=    -448.6700724       time=      17.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2268822 0.22518         -447.0017041  1.6684         -448.6700724  37.069  33.922   1.712 127.337
        Known (#6)                                              *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 770-iteration DNEB run for minima 1_S and 6_U using 22 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      114.6739979    
 Double-ended search iterations= 1027 RMS= 1.1196 Dev= 1.67% S= 189.70 time= 168.06
 Following    3 images are candidates for TS:    7    9   13  
 Converged to TS (number of iterations):        102
 Converged to TS (number of iterations):        129
 Converged to TS (number of iterations):         97
 DNEB run yielded 3 true transition state(s) time= 228.46

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1168 steps. Energy=    -457.2985423       time=      11.53
 Minus side of path:                    1223 steps. Energy=    -458.0429873       time=      12.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.2985423 0.20921         -457.0893338 0.95365         -458.0429873   2.280   2.150  21.708  10.042
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1253 steps. Energy=    -448.3421207       time=      12.73
 Minus side of path:                    1274 steps. Energy=    -449.0264661       time=      13.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3421207 0.16373         -448.1783891 0.84808         -449.0264661   1.871   1.562  84.142   2.591
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1223 steps. Energy=    -453.6318165       time=      12.47
 Minus side of path:                    1243 steps. Energy=    -454.2629324       time=      12.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.6318165  2.7023         -450.9295257  3.3334         -454.2629324   7.216   6.219  56.469   3.861
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 20 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.13320E+06
 decide> The unconnected minima in the chain and their distances are:
    13       51.07     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 13_F using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1135.957308    
 Double-ended search iterations= 815 RMS= 6.6632 Dev= 0.64% S= 186.29 time= 90.43
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  71.09

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1272 steps. Energy=    -443.7232677       time=      13.06
 Minus side of path:                    1251 steps. Energy=    -443.0814702       time=      12.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.7232677  3.3517         -440.3715482  2.7099         -443.0814702   7.247   6.237  56.592   3.852
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -440.3715482     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 20 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.26640E+06
 decide> The unconnected minima in the chain and their distances are:
    13       51.07     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 13_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 925 RMS= 4.2789 Dev= 1.35% S= 195.04 time= 157.52
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  61.23

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1217 steps. Energy=    -441.3471043       time=      12.22
 Minus side of path:                    1227 steps. Energy=    -442.3374509       time=      12.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.3471043 0.22748         -441.1196221  1.2178         -442.3374509   3.478   3.390  11.991  18.181
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -441.1196221     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 20 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.26943E+06
 decide> The unconnected minima in the chain and their distances are:
    13       30.95    14    14       62.13     1 
 

 tryconnect> 315-iteration DNEB run for minima 13_F and 14_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0154 Dev= 0.16% S= 31.60 time= 21.30
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  51.10

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1343 steps. Energy=    -448.2928579       time=      14.08
 Minus side of path:                    1301 steps. Energy=    -448.6700724       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2928579 0.13963         -448.1532307 0.51684         -448.6700724  18.025  16.068   2.466  88.403
        *NEW* (Placed in 21)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 630-iteration DNEB run for minima 1_S and 14_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 630 RMS= 1.1511 Dev= 0.59% S= 198.36 time= 83.89
 Following    2 images are candidates for TS:    7   10  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):        139
 DNEB run yielded 2 true transition state(s) time= 117.36

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1218 steps. Energy=    -440.9349090       time=      12.22
 Minus side of path:                    1271 steps. Energy=    -441.9987518       time=      12.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.9349090  2.0404         -438.8945329  3.1042         -441.9987518   7.373   6.778  32.747   6.657
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -438.8945329     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1156 steps. Energy=    -448.1181549       time=      11.48
 Minus side of path:                    1042 steps. Energy=    -446.4730213       time=       9.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1181549  1.6601         -446.4580185 0.15003E-01     -446.4730213   1.347   1.302 206.989   1.053
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -446.4580185     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.28878E+06
 decide> The unconnected minima in the chain and their distances are:
    13       31.50    21    21       63.62     1 
 

 tryconnect> 315-iteration DNEB run for minima 13_F and 21_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0237 Dev= 0.23% S= 32.22 time= 21.29
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  46.22

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1305 steps. Energy=    -448.2543991       time=      13.61
 Minus side of path:                    1367 steps. Energy=    -448.2928579       time=      14.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2543991 0.31241         -447.9419877 0.35087         -448.2928579  28.180  26.478   3.696  58.975
        *NEW* (Placed in 22)                                    Known (#21)
 Connection established between members of the U set.

 tryconnect> 665-iteration DNEB run for minima 1_S and 21_U using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 665 RMS= 1.8978 Dev= 1.17% S= 193.31 time= 93.47
 Following    3 images are candidates for TS:    3    7   11  
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):        164
 Converged to TS (number of iterations):        146
 DNEB run yielded 3 true transition state(s) time= 234.77

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1266 steps. Energy=    -447.6093325       time=      12.85
 Minus side of path:                    1288 steps. Energy=    -456.4432621       time=      13.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.6093325  12.984         -434.6252710  21.818         -456.4432621  20.916  14.207  16.364  13.322
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -434.6252710     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1408 steps. Energy=    -444.9409331       time=      14.95
 Minus side of path:                    1476 steps. Energy=    -447.5100669       time=      16.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.9409331  7.8505         -437.0904002  10.420         -447.5100669  47.088  39.437   2.924  74.549
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -437.0904002     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1329 steps. Energy=    -452.3983611       time=      13.80
 Minus side of path:                    1598 steps. Energy=    -450.7709230       time=      18.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3983611  4.2788         -448.1195820  2.6513         -450.7709230  25.643  24.825   6.459  33.750
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     94912.    
 decide> The unconnected minima in the chain and their distances are:
    13       14.78    22    22       45.09     1 
 

 tryconnect> 140-iteration DNEB run for minima 13_F and 22_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0134 Dev= 0.01% S= 14.81 time= 4.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        240
 DNEB run yielded 1 true transition state(s) time= 122.24

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1202 steps. Energy=    -448.0437024       time=      12.00
 Minus side of path:                    1320 steps. Energy=    -448.2543991       time=      13.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0437024 0.56198E-03     -448.0431405 0.21126         -448.2543991  14.992  14.782   2.053 106.170
        Known (#13)                                             Known (#22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 1_S and 22_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      472.0137244    
 Double-ended search iterations= 551 RMS= 20.4910 Dev= 1.40% S= 183.07 time= 53.30
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.18337E+06
 decide> The unconnected minima in the chain and their distances are:
    22       45.09     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 22_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 850 RMS= 1.5416 Dev= 1.10% S= 205.46 time= 144.82
 Following    4 images are candidates for TS:    6   10   13   22  
 Converged to TS (number of iterations):        122
 Converged to TS (number of iterations):        105
 Converged to TS (number of iterations):        131
 Converged to TS (number of iterations):         75
 DNEB run yielded 4 true transition state(s) time= 254.28

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1218 steps. Energy=    -443.4546999       time=      12.17
 Minus side of path:                    1331 steps. Energy=    -439.7390045       time=      13.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.4546999  7.2976         -436.1571283  3.5819         -439.7390045  33.165  30.600   3.163  68.921
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -436.1571283     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1263 steps. Energy=    -441.0936625       time=      12.84
 Minus side of path:                    1234 steps. Energy=    -439.1895951       time=      12.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.0936625  4.7678         -436.3258431  2.8638         -439.1895951  13.854   4.141  52.534   4.150
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -436.3258431     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1422 steps. Energy=    -445.3620005       time=      15.22
 Minus side of path:                    1265 steps. Energy=    -443.2224455       time=      12.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3620005  4.7659         -440.5960727  2.6264         -443.2224455  28.321  10.357   3.053  71.407
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -440.5960727     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1309 steps. Energy=    -448.3909642       time=      13.51
 Minus side of path:                    1330 steps. Energy=    -439.2865814       time=      13.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3909642  21.745         -426.6459033  12.641         -439.2865814  21.457  11.520  13.065  16.686
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -426.6459033     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.44756E+06
 decide> The unconnected minima in the chain and their distances are:
     5       76.49     1 
 

 tryconnect> 770-iteration DNEB run for minima 1_S and 5_F using 22 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 933 RMS= 2.7678 Dev= 0.95% S= 190.29 time= 152.89
 Following    2 images are candidates for TS:    8   11  
 Converged to TS (number of iterations):        131
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 194.93

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1320 steps. Energy=    -447.4530214       time=      13.66
 Minus side of path:                    1241 steps. Energy=    -447.8181184       time=      12.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4530214  3.5932         -443.8598408  3.9583         -447.8181184   9.604   8.321   9.997  21.807
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.47957E+06
 decide> The unconnected minima in the chain and their distances are:
    14       62.13     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 14_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      67.04751154    
 Double-ended search iterations= 955 RMS= 1.8905 Dev= 1.49% S= 194.84 time= 162.85
 Following    3 images are candidates for TS:   10   12   14  
 Converged to TS (number of iterations):         69
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        128
 DNEB run yielded 2 true transition state(s) time= 253.87

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1211 steps. Energy=    -441.1544490       time=      12.12
 Minus side of path:                    1236 steps. Energy=    -442.2172325       time=      12.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.1544490  2.0409         -439.1135775  3.1037         -442.2172325   7.370   6.775  32.777   6.651
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -439.1135775     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1209 steps. Energy=    -444.6634944       time=      12.11
 Minus side of path:                    1214 steps. Energy=    -446.6072702       time=      12.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6634944  1.7316         -442.9318862  3.6754         -446.6072702   6.800   5.962  56.098   3.886
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -442.9318862     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 26 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.51506E+06
 decide> The unconnected minima in the chain and their distances are:
    21       63.62     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 21_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 889 RMS= 1.4013 Dev= 1.41% S= 192.69 time= 150.91
 Following    3 images are candidates for TS:    9   14   17  
 Converged to TS (number of iterations):         92
 Converged to TS (number of iterations):        193
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 287.62

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1576 steps. Energy=    -449.6832845       time=      17.67
 Minus side of path:                    1450 steps. Energy=    -449.4433469       time=      15.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6832845  9.6607         -440.0225524  9.4208         -449.4433469  53.392  42.552   2.458  88.675
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1249 steps. Energy=    -454.5086010       time=      12.69
 Minus side of path:                    1227 steps. Energy=    -455.7613696       time=      12.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5086010  2.7070         -451.8016263  3.9597         -455.7613696   4.593   4.034  47.134   4.625
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 30 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.57398E+06
 decide> The unconnected minima in the chain and their distances are:
    22       72.75    28    28       57.39     1 
 

 tryconnect> 735-iteration DNEB run for minima 22_F and 28_U using 21 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 888 RMS= 1.8066 Dev= 2.41% S= 187.71 time= 137.48
 Following    4 images are candidates for TS:    6    8   15   18  
 Converged to TS (number of iterations):        200
 Converged to TS (number of iterations):        179
 Converged to TS (number of iterations):        181
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 3 true transition state(s) time= 430.47

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1254 steps. Energy=    -452.2390687       time=      12.68
 Minus side of path:                    1320 steps. Energy=    -448.8287233       time=      13.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2390687  6.3831         -445.8559409  2.9728         -448.8287233  30.031  15.046   3.590  60.731
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1274 steps. Energy=    -448.4204830       time=      13.05
 Minus side of path:                    1248 steps. Energy=    -448.5063662       time=      12.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.4204830 0.48691         -447.9335716 0.57279         -448.5063662   6.814   6.188   7.623  28.596
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1209 steps. Energy=    -449.3758595       time=      12.05
 Minus side of path:                    1190 steps. Energy=    -449.2211003       time=      11.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.3758595  3.2418         -446.1340580  3.0870         -449.2211003  10.793   8.684  40.815   5.341
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 28_U using 17 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 595 RMS= 0.0714 Dev= 6.12% S= 77.22 time= 74.94
 Following    4 images are candidates for TS:    2    5   10   15  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):        108
 Converged to TS (number of iterations):        158
 Converged to TS (number of iterations):         57
 DNEB run yielded 4 true transition state(s) time= 201.42

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1537 steps. Energy=    -455.3423495       time=      16.96
 Minus side of path:                    1270 steps. Energy=    -450.5867733       time=      12.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3423495  5.0946         -450.2477046 0.33907         -450.5867733  31.563  25.532   2.100 103.822
        *NEW* (Placed in 37)                                    Known (#1)
 Unconnected minimum 37 found its way to S set.

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1201 steps. Energy=    -454.2805049       time=      11.92
 Minus side of path:                    1257 steps. Energy=    -455.3423495       time=      12.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2805049 0.13928         -454.1412277  1.2011         -455.3423495  12.175  11.852   2.707  80.541
        *NEW* (Placed in 38)                                    Known (#37)
 Unconnected minimum 38 found its way to S set.

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1220 steps. Energy=    -454.2805049       time=      12.20
 Minus side of path:                    2367 steps. Energy=    -457.4536835       time=      32.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2805049  1.5886         -452.6919352  4.7617         -457.4536835  81.714  57.853   1.871 116.530
        Known (#38)                                             *NEW* (Placed in 39)
 Unconnected minimum 39 found its way to S set.

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                    1246 steps. Energy=    -449.0681870       time=      12.56
 Minus side of path:                    1246 steps. Energy=    -449.4702301       time=      12.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0681870 0.30862         -448.7595686 0.71066         -449.4702301  10.345   9.640   8.935  24.399
        *NEW* (Placed in 40)                                    *NEW* (Placed in 41)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 41 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.23431E+06
 decide> The unconnected minima in the chain and their distances are:
    22       61.65    37 
 

 tryconnect> 630-iteration DNEB run for minima 22_F and 37_S using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1598.406008    
 Double-ended search iterations= 722 RMS= 29.4134 Dev= 3.72% S= 178.59 time= 96.12
 Following    3 images are candidates for TS:    9   14   17  
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):        190
 Converged to TS (number of iterations):         65
 DNEB run yielded 3 true transition state(s) time= 221.90

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1197 steps. Energy=    -446.9055721       time=      11.93
 Minus side of path:                    1226 steps. Energy=    -447.2384552       time=      12.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9055721  15.543         -431.3621039  15.876         -447.2384552   6.932   5.809  24.315   8.966
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -431.3621039     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                    1300 steps. Energy=    -443.5906582       time=      13.33
 Minus side of path:                    1263 steps. Energy=    -450.9061017       time=      12.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.5906582  15.372         -428.2187401  22.687         -450.9061017  22.163  13.615  15.973  13.648
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -428.2187401     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                    1158 steps. Energy=    -452.8918207       time=      11.35
 Minus side of path:                    1184 steps. Energy=    -454.2889399       time=      11.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8918207 0.62522E-01     -452.8292988  1.4596         -454.2889399   1.363   1.290 206.406   1.056
        *NEW* (Placed in 42)                                    *NEW* (Placed in 43)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 43 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.23472E+06
 decide> The unconnected minima in the chain and their distances are:
    22       61.66    43    43        6.75    37 
 

 tryconnect> 630-iteration DNEB run for minima 22_F and 43_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2142.016923    
 Double-ended search iterations= 748 RMS= 34.8555 Dev= 4.12% S= 178.69 time= 99.68
 Following    4 images are candidates for TS:   10   12   15   17  
 Converged to TS (number of iterations):        105
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):        148
 Converged to TS (number of iterations):         67
 DNEB run yielded 4 true transition state(s) time= 272.37
 isnewts> transition state is the same as number       39 energy=     -452.8292988118
 tryconnect> Try the path again for ts      4 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                    1242 steps. Energy=    -448.8288009       time=      12.53
 Minus side of path:                    1247 steps. Energy=    -448.8288009       time=      12.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8288009  16.251         -432.5774965  16.251         -448.8288009   9.097   2.488 108.876   2.002
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -432.5774965     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1476 steps. Energy=    -440.8697332       time=      16.04
 Minus side of path:                    1436 steps. Energy=    -440.8697332       time=      15.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.8697332  16.864         -424.0062112  16.864         -440.8697332  36.694   2.485 108.486   2.009
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -424.0062112     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                    1286 steps. Energy=    -442.3084191       time=      13.13
 Minus side of path:                    1270 steps. Energy=    -450.3121298       time=      12.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.3084191  14.961         -427.3471930  22.965         -450.3121298  21.026  16.625  20.909  10.426
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -427.3471930     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1163 steps. Energy=    -452.8918207       time=      11.46
 Minus side of path:                    1203 steps. Energy=    -454.2889399       time=      11.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.8918207 0.62522E-01     -452.8292988  1.4596         -454.2889399   1.363   1.290 206.413   1.056
        Known (#42)                                             Known (#43)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 37_S and 43_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1398 Dev= 0.49% S= 7.26 time= 1.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  20.48

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                    1204 steps. Energy=    -454.2889399       time=      11.99
 Minus side of path:                    1233 steps. Energy=    -455.3423495       time=      12.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2889399  2.2450         -452.0438917  3.2985         -455.3423495   7.568   6.756  28.484   7.653
        Known (#43)                                             Known (#37)
 Unconnected minimum 43 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 43 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.23482E+06
 decide> The unconnected minima in the chain and their distances are:
    22       61.69    42 
 

 tryconnect> 630-iteration DNEB run for minima 22_F and 42_S using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1942.872493    
 Double-ended search iterations= 728 RMS= 31.9282 Dev= 2.34% S= 176.91 time= 96.98
 Following    2 images are candidates for TS:    9   15  
 Converged to TS (number of iterations):        144
 Converged to TS (number of iterations):        126
 DNEB run yielded 2 true transition state(s) time= 164.87

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                    1146 steps. Energy=    -446.9055721       time=      11.24
 Minus side of path:                    1016 steps. Energy=    -445.3918786       time=       9.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9055721  1.5151         -445.3905157 0.13628E-02     -445.3918786   1.327   1.308 173.049   1.260
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -445.3905157     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                    1263 steps. Energy=    -450.3121298       time=      12.80
 Minus side of path:                    1253 steps. Energy=    -439.6986635       time=      12.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3121298  21.576         -428.7359929  10.963         -439.6986635  18.947  13.573  17.849  12.213
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -428.7359929     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 43 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.26971E+06
 decide> The unconnected minima in the chain and their distances are:
    22       64.61    38 
 

 tryconnect> 665-iteration DNEB run for minima 22_F and 38_S using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1252.392932    
 Double-ended search iterations= 736 RMS= 32.4754 Dev= 4.58% S= 174.89 time= 103.46
 Following    3 images are candidates for TS:    3    9   16  
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         92
 DNEB run yielded 3 true transition state(s) time= 169.77

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                    1265 steps. Energy=    -438.7870430       time=      12.90
 Minus side of path:                    1278 steps. Energy=    -448.7725682       time=      13.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -438.7870430  12.061         -426.7257791  22.047         -448.7725682  17.767  11.749  19.691  11.071
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -426.7257791     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                    1293 steps. Energy=    -440.0243568       time=      13.31
 Minus side of path:                    1303 steps. Energy=    -440.0243568       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.0243568  15.818         -424.2062047  15.818         -440.0243568   6.979   2.479 108.824   2.003
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -424.2062047     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                    1224 steps. Energy=    -447.7694379       time=      12.25
 Minus side of path:                    1152 steps. Energy=    -446.3397577       time=      11.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.7694379  1.5006         -446.2688181 0.70940E-01     -446.3397577   1.579   1.484 183.162   1.190
        *NEW* (Placed in 44)                                    *NEW* (Placed in 45)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 45 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.29875E+06
 decide> The unconnected minima in the chain and their distances are:
    13       66.85    43 
 

 tryconnect> 700-iteration DNEB run for minima 13_F and 43_S using 20 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1315.012578    
 Double-ended search iterations= 755 RMS= 26.4575 Dev= 3.93% S= 183.23 time= 112.13
 Following    5 images are candidates for TS:    1    3   10   12   18  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         91
 Converged to TS (number of iterations):         83
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        106
 DNEB run yielded 4 true transition state(s) time= 354.41

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                    1311 steps. Energy=    -448.3340321       time=      13.54
 Minus side of path:                    2174 steps. Energy=    -451.5842535       time=      28.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3340321  1.3866         -446.9474628  4.6368         -451.5842535  51.650  49.445   1.727 126.237
        *NEW* (Placed in 46)                                    *NEW* (Placed in 47)
 Connection established between members of the U set.

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1278 steps. Energy=    -448.2543991       time=      13.09
 Minus side of path:                    1190 steps. Energy=    -446.8893078       time=      11.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2543991  1.4350         -446.8194369 0.69871E-01     -446.8893078   1.365   1.288 206.877   1.054
        Known (#22)                                             *NEW* (Placed in 48)
 Unconnected minimum 48 found its way to F set.

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                    1157 steps. Energy=    -443.9797630       time=      11.39
 Minus side of path:                    1166 steps. Energy=    -443.9797630       time=      11.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.9797630  3.2977         -440.6820665  3.2977         -443.9797630   3.425   2.841  72.610   3.002
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -440.6820665     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                    1133 steps. Energy=    -451.9234703       time=      11.03
 Minus side of path:                    1065 steps. Energy=    -450.5471590       time=      10.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9234703  1.4485         -450.4749732 0.72186E-01     -450.5471590   1.400   1.323 211.090   1.033
        *NEW* (Placed in 49)                                    *NEW* (Placed in 50)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 50 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     91498.    
 decide> The unconnected minima in the chain and their distances are:
    48       45.06     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 48_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      573.7356322    
 Double-ended search iterations= 576 RMS= 20.6609 Dev= 1.14% S= 181.72 time= 55.74
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        172
 DNEB run yielded 1 true transition state(s) time=  91.65

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                    1255 steps. Energy=    -441.4841749       time=      12.78
 Minus side of path:                    1529 steps. Energy=    -439.2254139       time=      16.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.4841749  5.1290         -436.3551464  2.8703         -439.2254139  16.441  14.261   5.422  40.204
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -436.3551464     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 50 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.14847E+06
 decide> The unconnected minima in the chain and their distances are:
    22       18.29    46    46       52.21     1 
 

 tryconnect> 175-iteration DNEB run for minima 22_F and 46_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0182 Dev= 0.07% S= 18.32 time= 6.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.73

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                    1302 steps. Energy=    -448.3340321       time=      13.41
 Minus side of path:                    1296 steps. Energy=    -448.2543991       time=      13.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3340321 0.12608         -448.2079513 0.46448E-01     -448.2543991  18.651  18.289   3.139  69.439
        Known (#46)                                             Known (#22)
 Unconnected minimum 46 found its way to F set.

 tryconnect> 525-iteration DNEB run for minima 1_S and 46_F using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      146.3563092    
 Double-ended search iterations= 807 RMS= 2.2579 Dev= 1.40% S= 196.11 time= 90.10
 Following    2 images are candidates for TS:    8   12  
 Converged to TS (number of iterations):        212
 Converged to TS (number of iterations):        111
 DNEB run yielded 2 true transition state(s) time= 192.25

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                    1261 steps. Energy=    -442.2018153       time=      12.85
 Minus side of path:                    1238 steps. Energy=    -442.3784103       time=      12.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -442.2018153  2.1796         -440.0222231  2.3562         -442.3784103  17.566  10.811   4.440  49.098
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -440.0222231     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                    1165 steps. Energy=    -444.5596892       time=      11.48
 Minus side of path:                    1202 steps. Energy=    -444.5596892       time=      11.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5596892  2.7103         -441.8493820  2.7103         -444.5596892   3.695   3.074  72.592   3.003
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -441.8493820     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 50 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.18300E+06
 decide> The unconnected minima in the chain and their distances are:
    48       45.06     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 48_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.6534 Dev= 1.64% S= 215.16 time= 137.19
 Following    2 images are candidates for TS:    7   17  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 233.42
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 50 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.23373E+06
 decide> The unconnected minima in the chain and their distances are:
    48       61.60    37 
 

 tryconnect> 630-iteration DNEB run for minima 37_S and 48_F using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4675.754310    
 Double-ended search iterations= 804 RMS= 36.3991 Dev= 1.96% S= 177.72 time= 107.20
 Following    3 images are candidates for TS:    1    9   13  
 Converged to TS (number of iterations):         42
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        132
 DNEB run yielded 2 true transition state(s) time= 223.06

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                    1166 steps. Energy=    -453.9470404       time=      11.45
 Minus side of path:                    1169 steps. Energy=    -455.3423495       time=      11.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9470404 0.62674E-01     -453.8843669  1.4580         -455.3423495   1.362   1.290 206.584   1.055
        *NEW* (Placed in 51)                                    Known (#37)
 Unconnected minimum 51 found its way to S set.

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                    1205 steps. Energy=    -444.6602498       time=      12.05
 Minus side of path:                    1187 steps. Energy=    -443.6949088       time=      11.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.6602498  1.0022         -443.6580364 0.36872E-01     -443.6949088   1.318   1.259 151.558   1.438
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -443.6580364     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 51 minima and 59 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.23384E+06
 decide> The unconnected minima in the chain and their distances are:
    48       61.61    43 
 

 tryconnect> 630-iteration DNEB run for minima 43_S and 48_F using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4675.754310    
 Double-ended search iterations= 858 RMS= 28.9733 Dev= 3.04% S= 176.81 time= 114.55
 Following    4 images are candidates for TS:    2    7   12   14  
 Converged to TS (number of iterations):         80
 Converged to TS (number of iterations):        193
 Converged to TS (number of iterations):        161
 Converged to TS (number of iterations):         58
 DNEB run yielded 4 true transition state(s) time= 283.89
 isnewts> transition state is the same as number       39 energy=     -452.8292988120
 tryconnect> Will not repeat search for TS      1 same as TS     39

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                    1640 steps. Energy=    -446.9889588       time=      18.68
 Minus side of path:                    1446 steps. Energy=    -453.1414297       time=      15.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9889588  16.500         -430.4886041  22.653         -453.1414297  61.140  44.568   2.245  97.116
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -430.4886041     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                    1245 steps. Energy=    -444.7669646       time=      12.61
 Minus side of path:                    1244 steps. Energy=    -454.8811660       time=      12.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.7669646  11.480         -433.2874245  21.594         -454.8811660  19.029  13.075  18.070  12.064
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -433.2874245     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                    1275 steps. Energy=    -445.4309543       time=      13.04
 Minus side of path:                    1287 steps. Energy=    -445.4309543       time=      13.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4309543  17.511         -427.9199066  17.511         -445.4309543  11.900   2.479 108.672   2.006
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -427.9199066     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 51 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.23385E+06
 decide> The unconnected minima in the chain and their distances are:
    48       61.61    51 
 

 tryconnect> 630-iteration DNEB run for minima 48_F and 51_S using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2142.016923    
 Double-ended search iterations= 729 RMS= 32.7040 Dev= 3.63% S= 179.07 time= 97.09
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):        121
 Converged to TS (number of iterations):         46
 DNEB run yielded 2 true transition state(s) time= 115.16
 isnewts> transition state is the same as number       37 energy=     -431.3621039452
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       58 energy=     -453.8843668961
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 63 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1220 steps. Energy=    -447.2384552       time=      12.25
 Minus side of path:                    1200 steps. Energy=    -446.9055721       time=      11.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.2384552  15.876         -431.3621039  15.543         -446.9055721   6.937   5.815  23.867   9.134
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -431.3621039     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 64 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-02
 Plus  side of path:                    1135 steps. Energy=    -455.3423495       time=      11.05
 Minus side of path:                    1175 steps. Energy=    -453.9470404       time=      11.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3423495  1.4580         -453.8843669 0.62674E-01     -453.9470404   1.362   1.290 206.679   1.055
        Known (#37)                                             Known (#51)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 51 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.23397E+06
 decide> The unconnected minima in the chain and their distances are:
    48       61.62    42 
 

 tryconnect> 630-iteration DNEB run for minima 42_S and 48_F using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2361.573658    
 Double-ended search iterations= 779 RMS= 29.9412 Dev= 2.54% S= 178.99 time= 103.89
 Following    4 images are candidates for TS:    8   11   13   16  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):        104
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):        112
 DNEB run yielded 4 true transition state(s) time= 238.44
 tryconnect> Transition state with energy     -380.5429104     ignored

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                    1076 steps. Energy=    -426.9753912       time=      10.36
 Minus side of path:                    1215 steps. Energy=    -428.3401134       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -426.9753912 0.70522E-01     -426.9048693  1.4352         -428.3401134   1.478   1.415 195.910   1.113
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -426.9048693     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                    1236 steps. Energy=    -428.6486379       time=      12.48
 Minus side of path:                    1222 steps. Energy=    -428.6486379       time=      12.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -428.6486379  16.309         -412.3397086  16.309         -428.6486379  11.237   2.500 105.543   2.066
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -412.3397086     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 67 ...
 Plus  side of path:                    1832 steps. Energy=    -448.7255423       time=      22.10
 Minus side of path:                    2078 steps. Energy=    -453.3323587       time=      26.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.7255423  6.8246         -441.9009348  11.431         -453.3323587 101.625  58.028   1.995 109.278
        *NEW* (Placed in 52)                                    *NEW* (Placed in 53)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 53 minima and 67 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=    0.10836E+06
 decide> The unconnected minima in the chain and their distances are:
    13       46.29    52    53       20.95    51 
 

 tryconnect> 455-iteration DNEB run for minima 13_F and 52_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0486 Dev= 3.36% S= 54.00 time= 44.45
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):        152
 Converged to TS (number of iterations):         65
 DNEB run yielded 2 true transition state(s) time= 132.12

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                    1284 steps. Energy=    -450.1835046       time=      13.17
 Minus side of path:                    1447 steps. Energy=    -449.9094837       time=      15.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1835046 0.95383         -449.2296767 0.67981         -449.9094837  30.377  27.997   2.106 103.538
        *NEW* (Placed in 54)                                    *NEW* (Placed in 55)
 Connection established between members of the U set.

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                    1408 steps. Energy=    -452.2068098       time=      15.02
 Minus side of path:                    2403 steps. Energy=    -454.9974723       time=      33.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2068098  3.4010         -448.8058523  6.1916         -454.9974723  57.758  48.362   2.180 100.012
        *NEW* (Placed in 56)                                    *NEW* (Placed in 57)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 51_S and 53_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2384 Dev= 0.87% S= 21.85 time= 9.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  22.68

 >>>>>  Path run for ts 70 ...
 Plus  side of path:                    1225 steps. Energy=    -455.1054637       time=      12.26
 Minus side of path:                    1169 steps. Energy=    -453.9470404       time=      11.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1054637  3.1691         -451.9363378  2.0107         -453.9470404   7.197   6.562  33.630   6.482
        *NEW* (Placed in 58)                                    Known (#51)
 Unconnected minimum 58 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 58 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     68892.    
 decide> The unconnected minima in the chain and their distances are:
    48       32.58    55    55       32.50     1 
 

 tryconnect> 315-iteration DNEB run for minima 48_F and 55_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0338 Dev= 0.37% S= 33.40 time= 21.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  30.89

 >>>>>  Path run for ts 71 ...
 Plus  side of path:                    1313 steps. Energy=    -448.2543991       time=      13.57
 Minus side of path:                    1320 steps. Energy=    -449.9094837       time=      13.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2543991 0.17846         -448.0759363  1.8335         -449.9094837  33.330  32.589   2.154 101.222
        Known (#22)                                             Known (#55)
 Unconnected minimum 55 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 55_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 852 RMS= 21.3808 Dev= 0.92% S= 176.55 time= 57.43
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):        172
 Converged to TS (number of iterations):        169
 DNEB run yielded 2 true transition state(s) time= 200.43

 >>>>>  Path run for ts 72 ...
 Plus  side of path:                    1063 steps. Energy=    -441.6297296       time=      10.18
 Minus side of path:                    1191 steps. Energy=    -443.0944939       time=      11.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -441.6297296 0.80712E-02     -441.6216584  1.4728         -443.0944939   1.327   1.293 188.672   1.155
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -441.6216584     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 73 ...
 Plus  side of path:                    1110 steps. Energy=    -440.0861178       time=      10.73
 Minus side of path:                    1176 steps. Energy=    -441.4830773       time=      11.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.0861178 0.19572E-01     -440.0665461  1.4165         -441.4830773   1.480   1.436 136.539   1.597
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -440.0665461     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 58 minima and 73 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     40336.    
 decide> The unconnected minima in the chain and their distances are:
    54       31.80    52    53       20.16    58 
 

 tryconnect> 315-iteration DNEB run for minima 52_U and 54_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.1459 Dev= 3.06% S= 37.84 time= 21.40
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):        149
 DNEB run yielded 2 true transition state(s) time= 122.58
 isnewts> transition state is the same as number       69 energy=     -448.8058522534
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       68 energy=     -449.2296766803
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 74 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    2330 steps. Energy=    -454.2159667       time=      31.98
 Minus side of path:                    1431 steps. Energy=    -452.2068098       time=      15.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2159667  5.4101         -448.8058523  3.4010         -452.2068098  65.937  55.539   1.628 133.910
        *NEW* (Placed in 59)                                    Known (#56)
 Connection established between members of the U set.

 >>>>>  Path run for ts 75 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1441 steps. Energy=    -449.9094837       time=      15.53
 Minus side of path:                    1286 steps. Energy=    -450.1835046       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9094837 0.67981         -449.2296767 0.95383         -450.1835046  30.377  27.997   2.105 103.575
        Known (#55)                                             Known (#54)
 Alternative path found between members of the F set.

 tryconnect> 210-iteration DNEB run for minima 53_U and 58_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0633 Dev= 0.16% S= 20.40 time= 9.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  36.26

 >>>>>  Path run for ts 76 ...
 Plus  side of path:                    1268 steps. Energy=    -453.3323587       time=      12.88
 Minus side of path:                    1282 steps. Energy=    -455.1801235       time=      13.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3323587 0.11437         -453.2179856  1.9621         -455.1801235  21.036  18.359   1.701 128.163
        Known (#53)                                             *NEW* (Placed in 60)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 60 minima and 76 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     51817.    
 decide> The unconnected minima in the chain and their distances are:
    55       35.40    52    60       19.52    58 
 

 tryconnect> 350-iteration DNEB run for minima 52_U and 55_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 350 RMS= 0.1181 Dev= 0.83% S= 39.34 time= 26.41
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=  72.19
 isnewts> transition state is the same as number       69 energy=     -448.8058522535
 tryconnect> Will not repeat search for TS      1 same as TS     69

 >>>>>  Path run for ts 77 ...
 Plus  side of path:                    1321 steps. Energy=    -449.9100220       time=      13.75
 Minus side of path:                    1389 steps. Energy=    -449.9094837       time=      14.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9100220  4.7506         -445.1594120  4.7501         -449.9094837  28.542  18.710   2.395  91.038
        *NEW* (Placed in 61)                                    Known (#55)
 Unconnected minimum 61 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 58_S and 60_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0932 Dev= 0.20% S= 19.70 time= 6.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  24.81

 >>>>>  Path run for ts 78 ...
 Plus  side of path:                    1250 steps. Energy=    -455.1054637       time=      12.62
 Minus side of path:                    1267 steps. Energy=    -455.1801235       time=      12.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.1054637 0.82802         -454.2774416 0.90268         -455.1801235  20.499  19.525   2.251  96.847
        Known (#58)                                             Known (#60)
 Unconnected minimum 60 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 61 minima and 78 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     38263.    
 decide> The unconnected minima in the chain and their distances are:
    61       33.70    52 
 

 tryconnect> 350-iteration DNEB run for minima 52_S and 61_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0893 Dev= 2.15% S= 37.22 time= 26.39
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         60
 DNEB run yielded 2 true transition state(s) time=  82.71
 isnewts> transition state is the same as number       69 energy=     -448.8058522534
 tryconnect> Will not repeat search for TS      1 same as TS     69

 >>>>>  Path run for ts 79 ...
 Plus  side of path:                    1409 steps. Energy=    -452.2068098       time=      15.06
 Minus side of path:                    1278 steps. Energy=    -449.9100220       time=      13.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2068098  2.6755         -449.5312792 0.37874         -449.9100220  42.332  37.767   2.466  88.410
        Known (#56)                                             Known (#61)
 Unconnected minimum 56 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 61 minima and 79 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     15937.    
 decide> The unconnected minima in the chain and their distances are:
    56       25.17    52 
 

 tryconnect> 245-iteration DNEB run for minima 52_S and 56_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.0901 Dev= 0.74% S= 26.26 time= 13.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  40.84
 isnewts> transition state is the same as number       69 energy=     -448.8058522541
 tryconnect> Will not repeat search for TS      1 same as TS     69
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 61 minima and 79 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     31875.    
 decide> The unconnected minima in the chain and their distances are:
    56       25.17    52 
 

 tryconnect> 805-iteration DNEB run for minima 52_S and 56_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0165 Dev= 5.94% S= 31.45 time= 139.14
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  41.53
 isnewts> transition state is the same as number       69 energy=     -448.8058522537
 tryconnect> Will not repeat search for TS      1 same as TS     69
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 61 minima and 79 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     56199.    
 decide> The unconnected minima in the chain and their distances are:
    61       38.30     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 61_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 489 RMS= 26.7191 Dev= 3.72% S= 179.43 time= 40.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  60.20

 >>>>>  Path run for ts 80 ...
 Plus  side of path:                    1287 steps. Energy=    -450.2982526       time=      13.19
 Minus side of path:                    1264 steps. Energy=    -450.2982526       time=      12.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2982526  16.311         -433.9870516  16.311         -450.2982526   6.457   2.478 108.753   2.005
        *NEW* (Placed in 62)                                    Known (#62)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 62 minima and 80 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     64287.    
 decide> The unconnected minima in the chain and their distances are:
    54       31.80    52 
 

 tryconnect> 805-iteration DNEB run for minima 52_S and 54_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.0807 Dev= 5.47% S= 41.00 time= 138.82
 Following    2 images are candidates for TS:    4   17  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  69.45
 isnewts> transition state is the same as number       69 energy=     -448.8058522535
 tryconnect> Will not repeat search for TS      1 same as TS     69
 isnewts> transition state is the same as number       77 energy=     -445.1594119650
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 81 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1353 steps. Energy=    -449.9100220       time=      14.21
 Minus side of path:                    1395 steps. Energy=    -449.9094837       time=      14.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9100220  4.7506         -445.1594120  4.7501         -449.9094837  28.543  18.710   2.387  91.321
        Known (#61)                                             Known (#55)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 62 minima and 81 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     64916.    
 decide> The unconnected minima in the chain and their distances are:
    54       40.19    53 
 

 tryconnect> 420-iteration DNEB run for minima 53_S and 54_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 984 RMS= 22.7992 Dev= 0.81% S= 183.61 time= 88.19
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):        125
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 190.71
 tryconnect> Transition state with energy     -370.1484290     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 62 minima and 81 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     68630.    
 decide> The unconnected minima in the chain and their distances are:
    55       32.50     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 55_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      196.1314519    
 Double-ended search iterations= 805 RMS= 10.3432 Dev= 2.10% S= 192.82 time= 137.52
 Following    3 images are candidates for TS:   11   14   21  
 Converged to TS (number of iterations):         79
 Converged to TS (number of iterations):         99
 Converged to TS (number of iterations):         94
 DNEB run yielded 3 true transition state(s) time= 207.61

 >>>>>  Path run for ts 82 ...
 Plus  side of path:                    1236 steps. Energy=    -433.8220541       time=      12.46
 Minus side of path:                    1257 steps. Energy=    -435.2003658       time=      12.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -433.8220541  2.1396         -431.6824148  3.5180         -435.2003658   8.042   6.494  33.357   6.535
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      6     7
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 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      1     2
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     15
 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     -431.6824148     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 83 ...
 Plus  side of path:                    1244 steps. Energy=    -438.7870436       time=      12.58
 Minus side of path:                    1822 steps. Energy=    -443.3281350       time=      21.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -438.7870436  17.852         -420.9350117  22.393         -443.3281350  44.932  31.935   1.781 122.405
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
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     15
 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     -420.9350117     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 84 ...
 Plus  side of path:                    1350 steps. Energy=    -444.4499481       time=      14.08
 Minus side of path:                    1279 steps. Energy=    -454.7317095       time=      13.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.4499481  12.628         -431.8224052  22.909         -454.7317095  24.493  18.850   5.576  39.099
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      1     2
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     15
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -431.8224052     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 62 minima and 84 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     68756.    
 decide> The unconnected minima in the chain and their distances are:
    61       40.97    53 
 

 tryconnect> 420-iteration DNEB run for minima 53_S and 61_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 595 RMS= 18.3101 Dev= 1.60% S= 188.74 time= 52.78
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time= 105.07

 >>>>>  Path run for ts 85 ...
 Plus  side of path:                    1285 steps. Energy=    -443.3114356       time=      13.17
 Minus side of path:                    1286 steps. Energy=    -443.3078221       time=      13.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -443.3114356  3.5445         -439.7669437  3.5409         -443.3078221   9.650   7.562  22.930   9.507
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     -439.7669437     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 62 minima and 85 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     76527.    
 decide> The unconnected minima in the chain and their distances are:
    61       33.70    52 
 

 tryconnect> 805-iteration DNEB run for minima 52_S and 61_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0967 Dev= 6.00% S= 39.38 time= 138.98
 Following    2 images are candidates for TS:    5   16  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         46
 DNEB run yielded 2 true transition state(s) time=  75.26
 isnewts> transition state is the same as number       69 energy=     -448.8058522534
 tryconnect> Will not repeat search for TS      1 same as TS     69
 isnewts> transition state is the same as number       79 energy=     -449.5312792489
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 86 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1426 steps. Energy=    -452.2068098       time=      15.31
 Minus side of path:                    1248 steps. Energy=    -449.9100220       time=      12.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2068098  2.6755         -449.5312792 0.37874         -449.9100220  42.333  37.769   2.464  88.464
        Known (#56)                                             Known (#61)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 62 minima and 86 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     80363.    
 decide> The unconnected minima in the chain and their distances are:
    55       43.15    58 
 

 tryconnect> 420-iteration DNEB run for minima 55_F and 58_S using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 1223 RMS= 5.5926 Dev= 1.13% S= 188.08 time= 109.74
 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= 116.12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 62 minima and 86 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     80999.    
 decide> The unconnected minima in the chain and their distances are:
    55       43.27    37 
 

 tryconnect> 420-iteration DNEB run for minima 37_S and 55_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      602.4224138    
 Double-ended search iterations= 1102 RMS= 10.6785 Dev= 1.45% S= 187.84 time= 98.87
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        193
 DNEB run yielded 1 true transition state(s) time=  99.63

 >>>>>  Path run for ts 87 ...
 Plus  side of path:                    1616 steps. Energy=    -416.0742214       time=      18.31
 Minus side of path:                    1259 steps. Energy=    -410.6378613       time=      12.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -416.0742214  7.8489         -408.2253516  2.4125         -410.6378613  32.344  28.394   1.751 124.518
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      3     4
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     39
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     53
 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      2     3
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      3     4
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     53
 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     -408.2253516     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 62 minima and 87 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     81140.    
 decide> The unconnected minima in the chain and their distances are:
    59       38.82    44    44       28.29    38 
 

 tryconnect> 385-iteration DNEB run for minima 44_U and 59_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.1402 Dev= 7.17% S= 51.77 time= 31.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  64.33

 >>>>>  Path run for ts 88 ...
 Plus  side of path:                    1145 steps. Energy=    -447.4215190       time=      11.19
 Minus side of path:                    1226 steps. Energy=    -449.5986543       time=      12.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4215190 0.33305E-03     -447.4211860  2.1775         -449.5986543  15.858  15.756   1.870 116.606
        *NEW* (Placed in 63)                                    *NEW* (Placed in 64)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 38_S and 44_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.2762 Dev= 2.73% S= 32.21 time= 16.79
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):        134
 DNEB run yielded 2 true transition state(s) time= 101.62

 >>>>>  Path run for ts 89 ...
 Plus  side of path:                    1258 steps. Energy=    -452.7320710       time=      12.72
 Minus side of path:                    1186 steps. Energy=    -451.6693160       time=      11.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7320710  3.0034         -449.7286739  1.9406         -451.6693160  10.422   9.141  19.562  11.144
        *NEW* (Placed in 65)                                    *NEW* (Placed in 66)
 Connection established between members of the U set.

 >>>>>  Path run for ts 90 ...
 Plus  side of path:                    1431 steps. Energy=    -450.3121298       time=      15.27
 Minus side of path:                    1239 steps. Energy=    -447.7694379       time=      12.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3121298  2.6546         -447.6575363 0.11190         -447.7694379  27.043  25.326   1.931 112.905
        *NEW* (Placed in 67)                                    Known (#44)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 67 minima and 90 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     62552.    
 decide> The unconnected minima in the chain and their distances are:
    59       32.17    63    63       30.82    38 
 

 tryconnect> 315-iteration DNEB run for minima 59_F and 63_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 315 RMS= 0.1554 Dev= 3.55% S= 38.15 time= 21.24
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         85
 DNEB run yielded 2 true transition state(s) time=  78.56
 isnewts> transition state is the same as number       88 energy=     -447.4211859598
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 91 ...
 Plus  side of path:                    1151 steps. Energy=    -452.7177293       time=      11.25
 Minus side of path:                    1259 steps. Energy=    -453.8985058       time=      12.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7177293  2.0436         -450.6741691  3.2243         -453.8985058   8.587   7.391  26.262   8.301
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.

 >>>>>  Path run for ts 92 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1150 steps. Energy=    -447.4215190       time=      11.24
 Minus side of path:                    1250 steps. Energy=    -449.5986543       time=      12.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.4215190 0.33305E-03     -447.4211860  2.1775         -449.5986543  15.858  15.757   1.870 116.590
        Known (#63)                                             Known (#64)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 38_S and 63_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 315 RMS= 0.1024 Dev= 1.59% S= 35.20 time= 21.21
 Following    3 images are candidates for TS:    4    6    8  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         39
 DNEB run yielded 3 true transition state(s) time=  85.69

 >>>>>  Path run for ts 93 ...
 Plus  side of path:                    1183 steps. Energy=    -454.2805049       time=      11.67
 Minus side of path:                    1231 steps. Energy=    -455.3753711       time=      12.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2805049  2.0545         -452.2260087  3.1494         -455.3753711   7.193   6.556  34.547   6.310
        Known (#38)                                             *NEW* (Placed in 70)
 Unconnected minimum 70 found its way to S set.

 >>>>>  Path run for ts 94 ...
 Plus  side of path:                    1222 steps. Energy=    -454.2881025       time=      12.23
 Minus side of path:                    1243 steps. Energy=    -455.3753711       time=      12.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2881025  2.1479         -452.1402471  3.2351         -455.3753711   8.183   7.001  26.392   8.260
        *NEW* (Placed in 71)                                    Known (#70)
 Unconnected minimum 71 found its way to S set.

 >>>>>  Path run for ts 95 ...
 Plus  side of path:                    1303 steps. Energy=    -449.5986543       time=      13.39
 Minus side of path:                    1251 steps. Energy=    -452.2490509       time=      12.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5986543  3.0770         -446.5216068  5.7274         -452.2490509  24.914  13.700   2.375  91.787
        Known (#64)                                             *NEW* (Placed in 72)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 72 minima and 95 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     42680.    
 decide> The unconnected minima in the chain and their distances are:
    59       23.37    68    68       20.58    63    72       27.68    71 
 

 tryconnect> 245-iteration DNEB run for minima 59_F and 68_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1193 Dev= 1.23% S= 25.76 time= 12.89
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  35.83

 >>>>>  Path run for ts 96 ...
 Plus  side of path:                    1216 steps. Energy=    -453.0075198       time=      12.13
 Minus side of path:                    2006 steps. Energy=    -456.4138331       time=      25.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0075198  4.6749         -448.3326118  8.0812         -456.4138331  50.287  41.597   2.314  94.215
        *NEW* (Placed in 73)                                    *NEW* (Placed in 74)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 63_U and 68_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.3255 Dev= 0.76% S= 21.91 time= 9.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  31.00
 isnewts> transition state is the same as number       95 energy=     -446.5216068497
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 97 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1287 steps. Energy=    -449.5986543       time=      13.14
 Minus side of path:                    1283 steps. Energy=    -452.2490509       time=      13.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.5986543  3.0770         -446.5216068  5.7274         -452.2490509  24.923  13.716   2.412  90.368
        Known (#64)                                             Known (#72)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 71_S and 72_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0440 Dev= 0.35% S= 28.62 time= 16.78
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  37.66

 >>>>>  Path run for ts 98 ...
 Plus  side of path:                    1474 steps. Energy=    -454.2881025       time=      15.94
 Minus side of path:                    1267 steps. Energy=    -452.2490509       time=      12.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2881025  2.2984         -451.9897502 0.25930         -452.2490509  29.008  27.692   3.474  62.745
        Known (#71)                                             Known (#72)
 Unconnected minimum 72 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 74 minima and 98 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     22903.    
 decide> The unconnected minima in the chain and their distances are:
    59       23.54    69    68       21.44    72 
 

 tryconnect> 245-iteration DNEB run for minima 59_F and 69_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.1238 Dev= 1.35% S= 25.72 time= 12.89
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  33.56

 >>>>>  Path run for ts 99 ...
 Plus  side of path:                    1385 steps. Energy=    -453.0533990       time=      14.58
 Minus side of path:                    1323 steps. Energy=    -453.8985058       time=      13.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0533990  4.0171         -449.0362803  4.8622         -453.8985058  41.955  29.720   5.226  41.711
        *NEW* (Placed in 75)                                    Known (#69)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 68_U and 72_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.1764 Dev= 0.14% S= 21.73 time= 9.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  40.60

 >>>>>  Path run for ts 100 ...
 Plus  side of path:                    1240 steps. Energy=    -452.3082545       time=      12.47
 Minus side of path:                    1256 steps. Energy=    -452.7177293       time=      12.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.3082545 0.34756         -451.9606971 0.75703         -452.7177293  18.065  16.863   1.931 112.876
        *NEW* (Placed in 76)                                    Known (#68)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 76 minima and 100 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     17589.    
 decide> The unconnected minima in the chain and their distances are:
    59       25.56    73    73        5.93    68    76        8.79    72 
 

 tryconnect> 245-iteration DNEB run for minima 59_F and 73_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.2392 Dev= 0.35% S= 27.35 time= 12.89
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  31.80
 isnewts> transition state is the same as number       96 energy=     -448.3326118177
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 TS rack redimentioned to hold 200 ts.

 >>>>>  Path run for ts 101 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1222 steps. Energy=    -453.0075198       time=      12.22
 Minus side of path:                    1997 steps. Energy=    -456.4138331       time=      25.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0075198  4.6749         -448.3326118  8.0812         -456.4138331  50.282  41.591   2.308  94.469
        Known (#73)                                             Known (#74)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 68_U and 73_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0476 Dev= 0.18% S= 5.95 time= 1.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=  20.18

 >>>>>  Path run for ts 102 ...
 Plus  side of path:                    1220 steps. Energy=    -452.7177293       time=      12.19
 Minus side of path:                    1212 steps. Energy=    -453.0075198       time=      12.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7177293 0.24209E-01     -452.6935200 0.31400         -453.0075198   6.058   5.929   7.585  28.741
        Known (#68)                                             Known (#73)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 72_S and 76_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0198 Dev= 0.03% S= 8.79 time= 1.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  18.26

 >>>>>  Path run for ts 103 ...
 Plus  side of path:                    1172 steps. Energy=    -452.2490509       time=      11.53
 Minus side of path:                    1163 steps. Energy=    -452.3082545       time=      11.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2490509 0.31978E-01     -452.2170726 0.91182E-01     -452.3082545   8.812   8.787   1.843 118.292
        Known (#72)                                             Known (#76)
 Unconnected minimum 76 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 76 minima and 103 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     25118.    
 decide> The unconnected minima in the chain and their distances are:
    59       29.29    76 
 

 tryconnect> 280-iteration DNEB run for minima 59_F and 76_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.1052 Dev= 0.94% S= 32.43 time= 16.80
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  32.06

 >>>>>  Path run for ts 104 ...
 Plus  side of path:                    1224 steps. Energy=    -453.9947425       time=      12.26
 Minus side of path:                    1355 steps. Energy=    -452.7177293       time=      14.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9947425  5.3868         -448.6079530  4.1098         -452.7177293  31.119  15.832   3.065  71.130
        *NEW* (Placed in 77)                                    Known (#68)
 Unconnected minimum 77 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 77 minima and 104 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     11726.    
 decide> The unconnected minima in the chain and their distances are:
    59       22.72    77 
 

 tryconnect> 210-iteration DNEB run for minima 59_F and 77_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1170 Dev= 0.48% S= 23.62 time= 9.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  24.69

 >>>>>  Path run for ts 105 ...
 Plus  side of path:                    1191 steps. Energy=    -453.9947425       time=      11.81
 Minus side of path:                    1215 steps. Energy=    -454.1943513       time=      12.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.9947425  2.7181         -451.2766815  2.9177         -454.1943513  10.018   8.282  18.582  11.732
        Known (#77)                                             *NEW* (Placed in 78)
 Unconnected minimum 78 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 78 minima and 105 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     9945.0    
 decide> The unconnected minima in the chain and their distances are:
    59       21.50    78 
 

 tryconnect> 210-iteration DNEB run for minima 59_F and 78_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0912 Dev= 0.27% S= 22.00 time= 9.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  91.98

 >>>>>  Path run for ts 106 ...
 Plus  side of path:                    1386 steps. Energy=    -454.2159667       time=      14.62
 Minus side of path:                    1370 steps. Energy=    -454.9974723       time=      14.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.2159667 0.20023         -454.0157380 0.98173         -454.9974723  23.697  19.216   2.291  95.148
        Known (#59)                                             Known (#57)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 78 minima and 106 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     19890.    
 decide> The unconnected minima in the chain and their distances are:
    59       21.50    78 
 

 tryconnect> 805-iteration DNEB run for minima 59_F and 78_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0117 Dev= 4.65% S= 27.81 time= 137.86
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  38.14

 >>>>>  Path run for ts 107 ...
 Plus  side of path:                    1238 steps. Energy=    -454.0212421       time=      12.45
 Minus side of path:                    1253 steps. Energy=    -454.1894675       time=      12.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0212421 0.27199         -453.7492521 0.44022         -454.1894675  13.021  12.892   3.087  70.626
        *NEW* (Placed in 79)                                    *NEW* (Placed in 80)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 80 minima and 107 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     4203.4    
 decide> The unconnected minima in the chain and their distances are:
    59       11.83    80    80       13.66    78 
 

 tryconnect> 105-iteration DNEB run for minima 59_F and 80_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0209 Dev= 0.07% S= 11.84 time= 2.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  23.79

 >>>>>  Path run for ts 108 ...
 Plus  side of path:                    1194 steps. Energy=    -454.1894675       time=      11.83
 Minus side of path:                    1214 steps. Energy=    -454.2159667       time=      12.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1894675 0.44928E-01     -454.1445390 0.71428E-01     -454.2159667  11.979  11.828   1.968 110.751
        Known (#80)                                             Known (#59)
 Unconnected minimum 80 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 78_S and 80_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.0869 Dev= 0.14% S= 13.95 time= 4.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  45.29

 >>>>>  Path run for ts 109 ...
 Plus  side of path:                    1269 steps. Energy=    -454.1943513       time=      12.89
 Minus side of path:                    1242 steps. Energy=    -454.0212421       time=      12.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.1943513 0.69045         -453.5038972 0.51734         -454.0212421  18.435  15.408   2.029 107.419
        Known (#78)                                             Known (#79)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  33     -450.5867733 0.33907        -450.2477046  5.0946        -455.3423495  31.563  25.532   2.100 103.822
  34     -455.3423495  1.2011        -454.1412277 0.13928        -454.2805049  12.175  11.852   2.707  80.541
  93     -454.2805049  2.0545        -452.2260087  3.1494        -455.3753711   7.193   6.556  34.547   6.310
  94     -455.3753711  3.2351        -452.1402471  2.1479        -454.2881025   8.183   7.001  26.392   8.260
  98     -454.2881025  2.2984        -451.9897502 0.25930        -452.2490509  29.008  27.692   3.474  62.745
 103     -452.2490509 0.31978E-01    -452.2170726 0.91182E-01    -452.3082545   8.812   8.787   1.843 118.292
 100     -452.3082545 0.34756        -451.9606971 0.75703        -452.7177293  18.065  16.863   1.931 112.876
 104     -452.7177293  4.1098        -448.6079530  5.3868        -453.9947425  31.119  15.832   3.065  71.130
 105     -453.9947425  2.7181        -451.2766815  2.9177        -454.1943513  10.018   8.282  18.582  11.732
 109     -454.1943513 0.69045        -453.5038972 0.51734        -454.0212421  18.435  15.408   2.029 107.419
 107     -454.0212421 0.27199        -453.7492521 0.44022        -454.1894675  13.021  12.892   3.087  70.626
 108     -454.1894675 0.44928E-01    -454.1445390 0.71428E-01    -454.2159667  11.979  11.828   1.968 110.751
 106     -454.2159667 0.20023        -454.0157380 0.98173        -454.9974723  23.697  19.216   2.291  95.148
  69     -454.9974723  6.1916        -448.8058523  3.4010        -452.2068098  57.758  48.362   2.180 100.012
  79     -452.2068098  2.6755        -449.5312792 0.37874        -449.9100220  42.332  37.767   2.466  88.410
  77     -449.9100220  4.7506        -445.1594120  4.7501        -449.9094837  28.542  18.710   2.395  91.038
  71     -449.9094837  1.8335        -448.0759363 0.17846        -448.2543991  33.330  32.589   2.154 101.222
  20     -448.2543991 0.21126        -448.0431405 0.56198E-03    -448.0437024  14.992  14.782   2.053 106.170
   6     -448.0437024 0.47994        -447.5637644 0.53358        -448.0973399  49.198  45.383   1.579 138.043

 Number of TS in the path       =     19
 Number of cycles               =     50

 Elapsed time=                             16667.38
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           1179929 time=        8756.13 %= 52.5
 OPTIM> # of energy+gradient+Hessian calls=     14693 time=        4028.18 %= 24.2
