
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

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

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

| Run on 05/24/2012 at 10:04:32
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 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    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
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>  321 Cartesian coordinates will be optimised for  107 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 =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -528.5880616     RMS force=    0.9475708989E-06
 OPTIM> Final energy  =    -533.4986140     RMS force=    0.7409726325E-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=     4181.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.11     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 400 RMS= 3.9755 Dev= 29.62% S= 49.70 time= 3.36
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.69

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     676 steps. Energy=    -529.2281821       time=       1.73
 Minus side of path:                     830 steps. Energy=    -532.7255963       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.2281821  1.7787         -527.4494755  5.2761         -532.7255963  17.763  14.272   3.272  32.705
        *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      2 steps with      2 missing connections, weight=     6203.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.30     4     4       15.67     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9505 Dev= 1.12% S= 14.89 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     559 steps. Energy=    -532.2002769       time=       1.37
 Minus side of path:                     603 steps. Energy=    -532.5946474       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2002769  1.4083         -530.7919329  1.8027         -532.5946474  10.541   8.971   6.552  16.330
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 516 RMS= 23.2708 Dev= 7.76% S= 19.30 time= 4.29
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        121
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=  17.20
 tryconnect> Transition state with energy     -439.3725290     ignored

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     647 steps. Energy=    -532.5594276       time=       1.60
 Minus side of path:                     599 steps. Energy=    -528.6250979       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5594276  5.9264         -526.6330457  1.9921         -528.6250979  11.511   7.593   4.685  22.841
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     3191.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.72     5     6        5.17     7     8       12.87     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6357 Dev= 0.25% S= 9.90 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     538 steps. Energy=    -532.2002769       time=       1.30
 Minus side of path:                     601 steps. Energy=    -533.4986140       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2002769 0.53889         -531.6613876  1.8372         -533.4986140  10.755   9.747   8.146  13.135
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2776 Dev= 0.54% S= 5.84 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.55

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1001 steps. Energy=    -533.6290536       time=       2.78
 Minus side of path:                     658 steps. Energy=    -533.9990878       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6290536  4.3802         -529.2488388  4.7502         -533.9990878  18.188   8.939   3.972  26.940
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9095 Dev= 1.89% S= 24.83 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.17

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     702 steps. Energy=    -533.1882481       time=       1.78
 Minus side of path:                     649 steps. Energy=    -528.8239332       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  9.3720         -523.8162471  5.0077         -528.8239332  20.737  14.454   3.915  27.332
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     2491.8    
 decide> The unconnected minima in the chain and their distances are:
     6        1.71     4     4        5.44     7     8        1.91    12    12       13.24     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3704 Dev= 0.67% S= 2.31 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.25

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     545 steps. Energy=    -532.5946474       time=       1.34
 Minus side of path:                     581 steps. Energy=    -532.7255963       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5946474  8.7034         -523.8912293  8.8344         -532.7255963   2.420   1.710 100.950   1.060
        Known (#6)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3417 Dev= 0.71% S= 6.45 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.57
 isnewts> transition state is the same as number        5 energy=     -529.2488387756
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     957 steps. Energy=    -533.6290536       time=       2.64
 Minus side of path:                     655 steps. Energy=    -533.9990878       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6290536  4.3802         -529.2488388  4.7502         -533.9990878  18.273   9.170   4.130  25.911
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.5612 Dev= 3.10% S= 2.51 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.45

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     624 steps. Energy=    -528.8239332       time=       1.54
 Minus side of path:                     604 steps. Energy=    -528.6250979       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.8239332  8.8170         -520.0069747  8.6181         -528.6250979   2.588   1.913  63.560   1.683
        Known (#12)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0603 Dev= 2.61% S= 25.35 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.30
 isnewts> transition state is the same as number        6 energy=     -523.8162471139
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     702 steps. Energy=    -533.1882481       time=       1.86
 Minus side of path:                     642 steps. Energy=    -528.8239332       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  9.3720         -523.8162471  5.0077         -528.8239332  20.744  14.478   3.856  27.751
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3228.5    
 decide> The unconnected minima in the chain and their distances are:
     2        5.88    11     7       14.46     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7461 Dev= 0.63% S= 6.90 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     587 steps. Energy=    -533.1882481       time=       1.43
 Minus side of path:                     585 steps. Energy=    -533.1273492       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  4.0450         -529.1432419  3.9841         -533.1273492   7.538   4.977  24.621   4.346
        Known (#11)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 375 RMS= 21.2270 Dev= 20.24% S= 25.02 time= 3.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.00

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     652 steps. Energy=    -529.9375641       time=       1.62
 Minus side of path:                     673 steps. Energy=    -531.3606232       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9375641  2.7060         -527.2315463  4.1291         -531.3606232  19.563  16.003   6.116  17.496
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     2183.5    
 decide> The unconnected minima in the chain and their distances are:
     2        4.25    13    12       11.25    14    14        8.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5421 Dev= 1.80% S= 4.80 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   7.20

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     565 steps. Energy=    -532.5018227       time=       1.38
 Minus side of path:                     696 steps. Energy=    -533.1273492       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5018227 0.72016         -531.7816641  1.3457         -533.1273492  13.008  11.892   6.110  17.513
        *NEW* (Placed in 16)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 12_U and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 3.1286 Dev= 1.10% S= 26.72 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.67

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     632 steps. Energy=    -525.7457103       time=       1.56
 Minus side of path:                     644 steps. Energy=    -529.0629643       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -525.7457103  1.4087         -524.3370217  4.7259         -529.0629643  15.362  13.304   8.081  13.241
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2188 Dev= 1.38% S= 10.52 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.05

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     633 steps. Energy=    -528.5880616       time=       1.58
 Minus side of path:                     666 steps. Energy=    -529.5041435       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.5880616  4.4921         -524.0959376  5.4082         -529.5041435  13.745   7.359  15.360   6.966
        Known (#1)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1491.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.25    13     8       11.02    19 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 13_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0147 Dev= 1.62% S= 5.95 time= 5.81
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   1.82

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     584 steps. Energy=    -533.4986140       time=       1.43
 Minus side of path:                     574 steps. Energy=    -533.1273492       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  8.6684         -524.8302396  8.2971         -533.1273492   4.581   4.252  23.815   4.493
        Known (#2)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_F and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0121 Dev= 0.85% S= 24.70 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     650 steps. Energy=    -533.1882481       time=       1.63
 Minus side of path:                    1153 steps. Energy=    -534.2284068       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  9.0452         -524.1430480  10.085         -534.2284068  29.906  22.129   3.558  30.071
        Known (#11)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1451.8    
 decide> The unconnected minima in the chain and their distances are:
    12       11.32    19 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.2767 Dev= 0.19% S= 25.14 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.44
 isnewts> transition state is the same as number       17 energy=     -524.1430480082
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     654 steps. Energy=    -533.1882481       time=       1.62
 Minus side of path:                    1115 steps. Energy=    -534.2284068       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  9.0452         -524.1430480  10.085         -534.2284068  29.909  22.130   3.545  30.184
        Known (#11)                                             Known (#20)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1514.1    
 decide> The unconnected minima in the chain and their distances are:
     8       11.33    18    18        3.95    19 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0182 Dev= 1.59% S= 23.66 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.18
 isnewts> transition state is the same as number        6 energy=     -523.8162471138
 tryconnect> Will not repeat search for TS      1 same as TS      6

 tryconnect> 70-iteration DNEB run for minima 18_U and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1395 Dev= 0.09% S= 4.07 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     633 steps. Energy=    -529.5041435       time=       1.56
 Minus side of path:                     621 steps. Energy=    -529.0629643       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5041435 0.69572         -528.8084279 0.25454         -529.0629643   4.502   3.948  14.328   7.468
        Known (#19)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1611.4    
 decide> The unconnected minima in the chain and their distances are:
    12       11.72    18 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 18_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9602 Dev= 1.28% S= 24.13 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.22
 isnewts> transition state is the same as number        6 energy=     -523.8162471138
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1742.1    
 decide> The unconnected minima in the chain and their distances are:
     7       12.03    19 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 4.6281 Dev= 6.19% S= 67.14 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        159
 DNEB run yielded 1 true transition state(s) time=  15.52

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     638 steps. Energy=    -531.8094582       time=       1.58
 Minus side of path:                     618 steps. Energy=    -535.9311783       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8094582 0.89801         -530.9114464  5.0197         -535.9311783  10.902   6.250   6.617  16.169
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1811.2    
 decide> The unconnected minima in the chain and their distances are:
     8       11.42    14    14        6.85    19 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9656 Dev= 2.01% S= 26.63 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.64
 isnewts> transition state is the same as number       14 energy=     -524.3370217280
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     647 steps. Energy=    -529.0629643       time=       1.60
 Minus side of path:                     653 steps. Energy=    -525.7457103       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0629643  4.7259         -524.3370217  1.4087         -525.7457103  15.363  13.308   8.098  13.213
        Known (#18)                                             Known (#17)
 Alternative path found between members of the S set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1407 Dev= 0.05% S= 6.89 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.89

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     608 steps. Energy=    -529.5041435       time=       1.49
 Minus side of path:                     596 steps. Energy=    -529.9375641       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5041435 0.14104         -529.3631029 0.57446         -529.9375641   7.138   6.856   6.295  16.998
        Known (#19)                                             Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2077.6    
 decide> The unconnected minima in the chain and their distances are:
     3       12.76    14 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 14_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 4.0716 Dev= 0.90% S= 25.36 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.76

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     985 steps. Energy=    -533.6290536       time=       2.68
 Minus side of path:                     646 steps. Energy=    -533.9990878       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6290536  4.3802         -529.2488388  4.7502         -533.9990878  18.187   8.939   3.973  26.932
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 24 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2257.0    
 decide> The unconnected minima in the chain and their distances are:
     6       13.12    19 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 8.6494 Dev= 8.51% S= 63.92 time= 0.69
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  11.05

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     679 steps. Energy=    -533.5718718       time=       1.75
 Minus side of path:                     604 steps. Energy=    -530.3908131       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5718718  3.7458         -529.8261018 0.56471         -530.3908131   9.741   8.501   2.576  41.530
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2283.4    
 decide> The unconnected minima in the chain and their distances are:
     7       13.17    18 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 18_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 469 RMS= 28.5898 Dev= 21.35% S= 15.50 time= 2.91
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.63
 tryconnect> Transition state with energy     -432.0598058     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2336.2    
 decide> The unconnected minima in the chain and their distances are:
     4       13.27    19 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 5.2248 Dev= 8.26% S= 63.84 time= 0.69
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  10.44
 isnewts> transition state is the same as number       24 energy=     -529.8261017776
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     670 steps. Energy=    -533.5718718       time=       1.71
 Minus side of path:                     621 steps. Energy=    -530.3908131       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5718718  3.7458         -529.8261018 0.56471         -530.3908131   9.741   8.501   2.574  41.562
        Known (#25)                                             Known (#26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2459.2    
 decide> The unconnected minima in the chain and their distances are:
     7       13.50    14 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 14_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 365 RMS= 14.9471 Dev= 11.27% S= 20.34 time= 3.05
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     617 steps. Energy=    -529.9375641       time=       1.55
 Minus side of path:                     601 steps. Energy=    -529.9375641       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9375641  2.4264         -527.5111250  2.4264         -529.9375641   4.941   3.103  53.142   2.013
        Known (#14)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 26 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2676.4    
 decide> The unconnected minima in the chain and their distances are:
     8       11.02    19 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 19_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.5769 Dev= 5.26% S= 29.79 time= 37.44
 Following    3 images are candidates for TS:    8   12   16  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         25
 DNEB run yielded 3 true transition state(s) time=  18.82

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     669 steps. Energy=    -531.6282296       time=       1.68
 Minus side of path:                     642 steps. Energy=    -528.6250979       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6282296  7.6974         -523.9307944  4.6943         -528.6250979  16.480  13.275   4.417  24.224
        *NEW* (Placed in 27)                                    Known (#8)
 Unconnected minimum 27 found its way to F set.

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     656 steps. Energy=    -530.7243879       time=       1.64
 Minus side of path:                     596 steps. Energy=    -530.3920751       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7243879 0.76339         -529.9609943 0.43108         -530.3920751   8.488   4.929  31.657   3.380
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     657 steps. Energy=    -529.5041435       time=       1.65
 Minus side of path:                     652 steps. Energy=    -530.3920751       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5041435  3.8813         -525.6228549  4.7692         -530.3920751  17.111  10.262  14.878   7.192
        Known (#19)                                             Known (#29)
 Unconnected minimum 29 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 29 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     978.21    
 decide> The unconnected minima in the chain and their distances are:
    27        9.93    29 
 

 tryconnect> 70-iteration DNEB run for minima 27_F and 29_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 182 RMS= 18.8326 Dev= 30.78% S= 28.93 time= 0.86
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.62

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     643 steps. Energy=    -533.9808646       time=       1.80
 Minus side of path:                     617 steps. Energy=    -533.1882481       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  9.8399         -524.1409403  9.0473         -533.1882481  11.031   5.135  14.533   7.363
        *NEW* (Placed in 30)                                    Known (#11)
 Unconnected minimum 30 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 30 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     985.35    
 decide> The unconnected minima in the chain and their distances are:
    11        9.95    29 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 29_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 162 RMS= 15.4432 Dev= 33.57% S= 23.20 time= 0.82
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  10.74

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     588 steps. Energy=    -533.2731795       time=       1.44
 Minus side of path:                     608 steps. Energy=    -533.3856616       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2731795 0.64941         -532.6237665 0.76190         -533.3856616   6.773   5.683  12.692   8.431
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 32 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1175.8    
 decide> The unconnected minima in the chain and their distances are:
    11        3.55    31    31       10.42    29 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 31_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0747 Dev= 0.05% S= 3.59 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     607 steps. Energy=    -533.2731795       time=       1.51
 Minus side of path:                     594 steps. Energy=    -533.1882481       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2731795 0.23107         -533.0421073 0.14614         -533.1882481   3.845   3.552   6.865  15.587
        Known (#31)                                             Known (#11)
 Unconnected minimum 31 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 29_S and 31_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 313 RMS= 16.8578 Dev= 21.63% S= 17.48 time= 2.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.93

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     632 steps. Energy=    -530.3920751       time=       1.57
 Minus side of path:                     653 steps. Energy=    -529.8739221       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3920751  1.0360         -529.3560685 0.51785         -529.8739221   9.902   6.452   7.560  14.153
        Known (#29)                                             *NEW* (Placed in 33)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 33 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     856.00    
 decide> The unconnected minima in the chain and their distances are:
    32        9.49    33 
 

 tryconnect> 70-iteration DNEB run for minima 32_F and 33_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 176 RMS= 13.9733 Dev= 28.19% S= 18.38 time= 0.84
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.82
 isnewts> transition state is the same as number       31 energy=     -532.6237665063
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 34 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     591 steps. Energy=    -533.3856616       time=       1.45
 Minus side of path:                     593 steps. Energy=    -533.2731795       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3856616 0.76190         -532.6237665 0.64941         -533.2731795   6.774   5.683  12.681   8.438
        Known (#32)                                             Known (#31)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 33 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     987.54    
 decide> The unconnected minima in the chain and their distances are:
    31        9.96    33 
 

 tryconnect> 70-iteration DNEB run for minima 31_F and 33_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 178 RMS= 15.1423 Dev= 31.22% S= 20.71 time= 0.85
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     579 steps. Energy=    -533.2731795       time=       1.42
 Minus side of path:                     686 steps. Energy=    -533.9808646       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2731795  9.4825         -523.7906955  10.190         -533.9808646  10.726   4.810  17.841   5.997
        Known (#31)                                             Known (#30)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 33 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1151.2    
 decide> The unconnected minima in the chain and their distances are:
    32       10.48    29 
 

 tryconnect> 105-iteration DNEB run for minima 29_S and 32_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 268 RMS= 19.0045 Dev= 15.92% S= 18.85 time= 1.75
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.80
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 33 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1239.6    
 decide> The unconnected minima in the chain and their distances are:
     5       10.74    29 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 29_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 262 RMS= 2.5612 Dev= 0.95% S= 60.02 time= 1.70
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         81
 Converged to TS (number of iterations):         62
 DNEB run yielded 2 true transition state(s) time=  14.97

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     585 steps. Energy=    -532.5018227       time=       1.44
 Minus side of path:                     863 steps. Energy=    -533.2448875       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5018227  6.1384         -526.3634179  6.8815         -533.2448875  18.399  12.622   3.056  35.010
        Known (#16)                                             *NEW* (Placed in 34)
 Unconnected minimum 34 found its way to F set.

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     872 steps. Energy=    -532.3797727       time=       2.33
 Minus side of path:                     665 steps. Energy=    -532.7848833       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3797727  4.4964         -527.8833673  4.9015         -532.7848833  23.210  19.125   3.149  33.984
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 36 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1279.4    
 decide> The unconnected minima in the chain and their distances are:
    13       10.86    29 
 

 tryconnect> 105-iteration DNEB run for minima 13_F and 29_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 335 RMS= 18.3545 Dev= 16.27% S= 16.34 time= 2.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     624 steps. Energy=    -530.3920751       time=       1.54
 Minus side of path:                     619 steps. Energy=    -530.3920751       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3920751  1.8390         -528.5530776  1.8390         -530.3920751   4.800   3.103  53.095   2.015
        Known (#29)                                             Known (#29)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 36 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1382.8    
 decide> The unconnected minima in the chain and their distances are:
    11       11.14    33 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 33_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 176 RMS= 11.7225 Dev= 14.49% S= 36.19 time= 1.18
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.71
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 36 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1383.8    
 decide> The unconnected minima in the chain and their distances are:
    11       11.14    28 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 28_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 221 RMS= 13.4764 Dev= 28.03% S= 26.80 time= 1.46
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.77

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     632 steps. Energy=    -533.5989010       time=       1.57
 Minus side of path:                     578 steps. Energy=    -533.4345408       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5989010  9.2825         -524.3164302  9.1181         -533.4345408   8.656   3.670  32.223   3.321
        *NEW* (Placed in 37)                                    *NEW* (Placed in 38)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 38 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1317.1    
 decide> The unconnected minima in the chain and their distances are:
    13        3.59    38    38       10.83    28 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 38_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0323 Dev= 0.05% S= 3.61 time= 0.37
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.33

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     552 steps. Energy=    -533.1273492       time=       1.34
 Minus side of path:                     585 steps. Energy=    -533.4345408       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1273492 0.54121E-01     -533.0732281 0.36131         -533.4345408   3.692   3.592  11.028   9.702
        Known (#13)                                             Known (#38)
 Unconnected minimum 38 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 28_S and 38_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 260 RMS= 13.1650 Dev= 19.00% S= 22.13 time= 1.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.15
 isnewts> transition state is the same as number       39 energy=     -524.3164301968
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 41 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     654 steps. Energy=    -533.5989010       time=       1.66
 Minus side of path:                     594 steps. Energy=    -533.4345408       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5989010  9.2825         -524.3164302  9.1181         -533.4345408   8.655   3.670  32.291   3.314
        Known (#37)                                             Known (#38)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 38 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1393.2    
 decide> The unconnected minima in the chain and their distances are:
    13       11.17    28 
 

 tryconnect> 105-iteration DNEB run for minima 13_F and 28_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 217 RMS= 13.5699 Dev= 30.44% S= 29.66 time= 1.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     609 steps. Energy=    -530.7243879       time=       1.52
 Minus side of path:                     646 steps. Energy=    -529.8529073       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7243879  9.2431         -521.4812988  8.3716         -529.8529073   7.481   2.333  19.518   5.482
        Known (#28)                                             *NEW* (Placed in 39)
 Unconnected minimum 39 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 39 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1398.5    
 decide> The unconnected minima in the chain and their distances are:
     8       11.18    29 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 29_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.4117 Dev= 0.36% S= 12.74 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.27
 isnewts> transition state is the same as number       27 energy=     -523.9307943921
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     658 steps. Energy=    -531.6282296       time=       1.64
 Minus side of path:                     643 steps. Energy=    -528.6250979       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6282296  7.6974         -523.9307944  4.6943         -528.6250979  16.479  13.275   4.409  24.268
        Known (#27)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 39 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1417.3    
 decide> The unconnected minima in the chain and their distances are:
    27       11.23    33 
 

 tryconnect> 105-iteration DNEB run for minima 27_F and 33_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 236 RMS= 10.6622 Dev= 19.46% S= 28.77 time= 1.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  13.08

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     739 steps. Energy=    -532.1260985       time=       1.87
 Minus side of path:                     684 steps. Energy=    -532.1260985       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1260985  2.8371         -529.2890063  2.8371         -532.1260985  20.547   3.122  52.474   2.039
        *NEW* (Placed in 40)                                    Known (#40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 40 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1418.6    
 decide> The unconnected minima in the chain and their distances are:
     5       11.24    28 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 28_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 226 RMS= 2.7790 Dev= 2.83% S= 60.33 time= 1.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   9.49

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     652 steps. Energy=    -532.8772885       time=       1.61
 Minus side of path:                     654 steps. Energy=    -532.0726451       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8772885  1.0926         -531.7847353 0.28791         -532.0726451  15.610  12.829   2.015  53.098
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 42 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1439.9    
 decide> The unconnected minima in the chain and their distances are:
    27       11.29    28 
 

 tryconnect> 105-iteration DNEB run for minima 27_F and 28_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 457 RMS= 14.7043 Dev= 34.95% S= 20.79 time= 2.86
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.43

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     914 steps. Energy=    -533.0478937       time=       2.44
 Minus side of path:                     640 steps. Energy=    -532.5254622       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0478937  10.592         -522.4562063  10.069         -532.5254622  15.524  11.312   4.979  21.489
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 44 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1451.1    
 decide> The unconnected minima in the chain and their distances are:
     7       11.32    29 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 29_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 412 RMS= 42.7539 Dev= 16.79% S= 28.83 time= 2.61
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.74
 tryconnect> Transition state with energy     -460.6444083     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 44 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1476.2    
 decide> The unconnected minima in the chain and their distances are:
    38       11.39    39 
 

 tryconnect> 105-iteration DNEB run for minima 38_F and 39_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 291 RMS= 12.2894 Dev= 24.51% S= 16.17 time= 1.88
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.72
 tryconnect> Transition state with energy     -466.5439682     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 44 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1512.5    
 decide> The unconnected minima in the chain and their distances are:
    38       11.48    29 
 

 tryconnect> 105-iteration DNEB run for minima 29_S and 38_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 318 RMS= 20.0556 Dev= 11.59% S= 18.32 time= 2.06
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.59
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 44 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1516.3    
 decide> The unconnected minima in the chain and their distances are:
    27       11.49    39 
 

 tryconnect> 105-iteration DNEB run for minima 27_F and 39_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 249 RMS= 2.9964 Dev= 3.77% S= 57.72 time= 1.61
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.11

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     829 steps. Energy=    -533.1290388       time=       2.15
 Minus side of path:                     725 steps. Energy=    -533.4345408       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1290388  5.0068         -528.1222507  5.3123         -533.4345408  28.358  23.051   3.579  29.900
        *NEW* (Placed in 45)                                    Known (#38)
 Unconnected minimum 45 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 45 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1535.4    
 decide> The unconnected minima in the chain and their distances are:
    11       11.54    39 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 39_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 228 RMS= 12.8120 Dev= 31.43% S= 26.29 time= 1.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        237
 DNEB run yielded 1 true transition state(s) time=  22.75

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     646 steps. Energy=    -528.5353855       time=       1.60
 Minus side of path:                     656 steps. Energy=    -532.7902731       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.5353855 0.20196         -528.3334258  4.4568         -532.7902731  10.086   7.945   3.803  28.138
        *NEW* (Placed in 46)                                    *NEW* (Placed in 47)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 47 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1546.3    
 decide> The unconnected minima in the chain and their distances are:
    31       11.56    28 
 

 tryconnect> 105-iteration DNEB run for minima 28_S and 31_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 296 RMS= 17.6110 Dev= 11.95% S= 17.49 time= 1.92
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.81

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     558 steps. Energy=    -529.8739221       time=       1.38
 Minus side of path:                     632 steps. Energy=    -530.2479065       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8739221 0.48434         -529.3895859 0.85832         -530.2479065   7.778   5.010  31.214   3.428
        Known (#33)                                             *NEW* (Placed in 48)
 Unconnected minimum 48 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 48 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1322.4    
 decide> The unconnected minima in the chain and their distances are:
    32       10.98    48 
 

 tryconnect> 105-iteration DNEB run for minima 32_F and 48_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 175 RMS= 12.4783 Dev= 16.51% S= 32.07 time= 1.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  14.23
 isnewts> transition state is the same as number       44 energy=     -529.2890063433
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 50 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     744 steps. Energy=    -532.1260985       time=       1.90
 Minus side of path:                     690 steps. Energy=    -532.1260985       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1260985  2.8371         -529.2890063  2.8371         -532.1260985  20.547   3.121  52.504   2.038
        Known (#40)                                             Known (#40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 48 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1537.1    
 decide> The unconnected minima in the chain and their distances are:
    31       11.54    48 
 

 tryconnect> 105-iteration DNEB run for minima 31_F and 48_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 176 RMS= 13.9205 Dev= 15.44% S= 31.29 time= 1.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.50

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1290 steps. Energy=    -535.9311783       time=       4.05
 Minus side of path:                     857 steps. Energy=    -534.3927457       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9311783  7.6856         -528.2455349  6.1472         -534.3927457  46.134  30.679   2.239  47.783
        Known (#22)                                             *NEW* (Placed in 49)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 49 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1547.9    
 decide> The unconnected minima in the chain and their distances are:
     5       11.57    39 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 39_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 266 RMS= 2.8815 Dev= 3.63% S= 57.92 time= 1.72
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   9.35

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     560 steps. Energy=    -533.3492489       time=       1.36
 Minus side of path:                     595 steps. Energy=    -533.4345408       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3492489 0.55561E-02     -533.3436928 0.90848E-01     -533.4345408   3.546   3.384  28.925   3.699
        *NEW* (Placed in 50)                                    Known (#38)
 Unconnected minimum 50 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 50 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1502.6    
 decide> The unconnected minima in the chain and their distances are:
    50       11.45    28 
 

 tryconnect> 105-iteration DNEB run for minima 28_S and 50_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 258 RMS= 14.1885 Dev= 19.55% S= 21.43 time= 1.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   8.04

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     756 steps. Energy=    -534.4416742       time=       1.95
 Minus side of path:                     709 steps. Energy=    -530.1617610       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4416742  11.170         -523.2716976  6.8901         -530.1617610  21.989  11.341   3.146  34.013
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 52 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1561.2    
 decide> The unconnected minima in the chain and their distances are:
    32       11.60    28 
 

 tryconnect> 105-iteration DNEB run for minima 28_S and 32_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 292 RMS= 12.1682 Dev= 13.14% S= 16.69 time= 1.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.89

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                     584 steps. Energy=    -530.3860117       time=       1.44
 Minus side of path:                     648 steps. Energy=    -530.7338999       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3860117 0.54178         -529.8442279 0.88967         -530.7338999   7.593   4.864  32.379   3.305
        *NEW* (Placed in 53)                                    *NEW* (Placed in 54)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 54 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     691.70    
 decide> The unconnected minima in the chain and their distances are:
    32        8.70    53    53        3.24    33 
 

 tryconnect> 70-iteration DNEB run for minima 32_F and 53_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 174 RMS= 16.0831 Dev= 32.60% S= 17.29 time= 0.83
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  14.02

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                     643 steps. Energy=    -534.2160337       time=       1.63
 Minus side of path:                     577 steps. Energy=    -533.2731795       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2160337  1.2822         -532.9338602 0.33932         -533.2731795   6.261   5.908  11.351   9.426
        *NEW* (Placed in 55)                                    Known (#31)
 Unconnected minimum 55 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 33_S and 53_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1957 Dev= 0.19% S= 3.43 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                     565 steps. Energy=    -529.8739221       time=       1.38
 Minus side of path:                     600 steps. Energy=    -530.3860117       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8739221 0.37000         -529.5039259 0.88209         -530.3860117   4.217   3.239  30.712   3.484
        Known (#33)                                             Known (#53)
 Unconnected minimum 53 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 55 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     998.10    
 decide> The unconnected minima in the chain and their distances are:
    31        9.99    53 
 

 tryconnect> 70-iteration DNEB run for minima 31_F and 53_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 174 RMS= 17.7070 Dev= 24.42% S= 18.93 time= 0.83
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.48
 isnewts> transition state is the same as number       31 energy=     -532.6237665067
 tryconnect> Will not repeat search for TS      1 same as TS     31
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 55 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1038.1    
 decide> The unconnected minima in the chain and their distances are:
    32       10.13    54 
 

 tryconnect> 105-iteration DNEB run for minima 32_F and 54_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 179 RMS= 11.2842 Dev= 12.07% S= 33.62 time= 1.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.31

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                     616 steps. Energy=    -525.9261125       time=       1.52
 Minus side of path:                    1003 steps. Energy=    -528.8243872       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -525.9261125  11.723         -514.2028566  14.622         -528.8243872  25.798  23.305   2.699  39.638
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     87
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -514.2028566     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 55 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1165.5    
 decide> The unconnected minima in the chain and their distances are:
    11       10.52    53 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 53_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 174 RMS= 11.9844 Dev= 19.22% S= 35.16 time= 1.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.14
 isnewts> transition state is the same as number       30 energy=     -524.1409402565
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 58 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     618 steps. Energy=    -533.1882481       time=       1.52
 Minus side of path:                     616 steps. Energy=    -532.2000673       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  9.0473         -524.1409403  8.0591         -532.2000673   7.516   7.226   6.615  16.176
        Known (#11)                                             *NEW* (Placed in 56)
 Unconnected minimum 56 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 56 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     892.93    
 decide> The unconnected minima in the chain and their distances are:
    56        9.63    29 
 

 tryconnect> 70-iteration DNEB run for minima 29_S and 56_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 193 RMS= 16.8219 Dev= 33.58% S= 24.63 time= 0.91
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.16
 isnewts> transition state is the same as number       30 energy=     -524.1409402565
 tryconnect> Will not repeat search for TS      1 same as TS     30
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                               828.80
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            190134 time=         380.52 %= 45.9
 OPTIM> # of energy+gradient+Hessian calls=      4627 time=         251.07 %= 30.3
