
 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 11:56:38
  [-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.
 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=    -534.3727543     RMS force=    0.9207145421E-06
 OPTIM> Final energy  =    -538.1338451     RMS force=    0.9870879531E-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=     2487.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.55     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3987 Dev= 0.73% S= 20.11 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  10.35

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     659 steps. Energy=    -538.2046713       time=       1.66
 Minus side of path:                     622 steps. Energy=    -536.0436225       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2046713  2.6296         -535.5750787 0.46854         -536.0436225   9.297   6.562  16.939   6.317
        *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=     1542.4    
 decide> The unconnected minima in the chain and their distances are:
     2       10.33     3     4        7.61     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9336 Dev= 1.30% S= 16.06 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.17

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     619 steps. Energy=    -534.4556365       time=       1.53
 Minus side of path:                     887 steps. Energy=    -538.2046713       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4556365 0.15575         -534.2998819  3.9048         -538.2046713  15.490  14.470   3.050  35.081
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2235 Dev= 0.85% S= 8.36 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     616 steps. Energy=    -536.0067185       time=       1.54
 Minus side of path:                     609 steps. Energy=    -534.3727543       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0067185  4.2354         -531.7713439  2.6014         -534.3727543  10.356   6.703  15.283   7.001
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1680.1    
 decide> The unconnected minima in the chain and their distances are:
     2       11.89     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8916 Dev= 1.17% S= 18.60 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  15.59

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     796 steps. Energy=    -538.1338451       time=       2.27
 Minus side of path:                     723 steps. Energy=    -538.8871812       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.1338451  2.4738         -535.6600031  3.2272         -538.8871812  25.067  23.745   2.273  47.085
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1827.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.16     4     4        3.14     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5282 Dev= 0.24% S= 17.97 time= 0.69
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   9.83
 isnewts> transition state is the same as number        1 energy=     -535.5750786816
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     661 steps. Energy=    -538.2046713       time=       2.10
 Minus side of path:                     640 steps. Energy=    -536.0436225       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2046713  2.6296         -535.5750787 0.46854         -536.0436225   9.297   6.565  16.890   6.335
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.4795 Dev= 1.00% S= 3.77 time= 0.32
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.58

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     620 steps. Energy=    -536.0436225       time=       1.94
 Minus side of path:                     649 steps. Energy=    -537.2820546       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0436225 0.22998         -535.8136382  1.4684         -537.2820546   5.628   5.358  11.360   9.419
        Known (#4)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2265.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.33     3     4        3.14     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0669 Dev= 4.25% S= 25.29 time= 39.13
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  10.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     697 steps. Energy=    -539.1749963       time=       1.75
 Minus side of path:                     629 steps. Energy=    -536.7428797       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1749963  3.3780         -535.7969545 0.94593         -536.7428797  14.216   9.047   4.287  24.961
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 4_U and 6_S using 7 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0236 Dev= 1.19% S= 4.59 time= 3.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   1.96

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     582 steps. Energy=    -536.0436225       time=       1.42
 Minus side of path:                     610 steps. Energy=    -536.0067185       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0436225  8.4675         -527.5761057  8.4306         -536.0067185   3.619   3.145  41.214   2.596
        Known (#4)                                              Known (#6)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2454.2    
 decide> The unconnected minima in the chain and their distances are:
     2       13.49     8 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6681 Dev= 1.08% S= 19.77 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  10.65

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     627 steps. Energy=    -538.8871812       time=       1.57
 Minus side of path:                     607 steps. Energy=    -536.2293838       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.8871812  3.2307         -535.6565229 0.57286         -536.2293838   9.697   9.386   4.293  24.927
        Known (#7)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3360.2    
 decide> The unconnected minima in the chain and their distances are:
     2       11.89     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.4593 Dev= 7.16% S= 23.63 time= 37.22
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  14.33

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     707 steps. Energy=    -539.1749963       time=       1.84
 Minus side of path:                     619 steps. Energy=    -536.7428797       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1749963  3.3780         -535.7969545 0.94593         -536.7428797  14.216   9.047   4.286  24.965
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3593.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.16     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0334 Dev= 3.39% S= 28.76 time= 37.25
 Following    2 images are candidates for TS:    7   21  
 Converged to TS (number of iterations):        104
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=  13.62
 isnewts> transition state is the same as number        7 energy=     -535.7969544942
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -535.5750786811
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     699 steps. Energy=    -539.1749963       time=       1.79
 Minus side of path:                     642 steps. Energy=    -536.7428797       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1749963  3.3780         -535.7969545 0.94593         -536.7428797  14.216   9.047   4.288  24.952
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3793.8    
 decide> The unconnected minima in the chain and their distances are:
     2       15.60     5 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.3799 Dev= 0.44% S= 20.31 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  15.74
 isnewts> transition state is the same as number        9 energy=     -535.6565228848
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     603 steps. Energy=    -538.8871812       time=       1.49
 Minus side of path:                     599 steps. Energy=    -536.2293838       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.8871812  3.2307         -535.6565229 0.57286         -536.2293838   9.697   9.386   4.292  24.930
        Known (#7)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4908.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.49     8 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 8_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9705470377E-01
 Double-ended search iterations= 805 RMS= 0.0212 Dev= 3.81% S= 36.51 time= 37.24
 Following    3 images are candidates for TS:    1    9   22  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         13
 DNEB run yielded 3 true transition state(s) time=  15.79

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     621 steps. Energy=    -538.1338451       time=       1.56
 Minus side of path:                     634 steps. Energy=    -539.3699153       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.1338451 0.24683         -537.8870155  1.4829         -539.3699153   5.779   5.494  11.321   9.452
        Known (#2)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     722 steps. Energy=    -539.0443530       time=       1.90
 Minus side of path:                     615 steps. Energy=    -537.9040786       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.0443530  2.0971         -536.9472456 0.95683         -537.9040786  17.226  11.139   2.963  36.113
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     639 steps. Energy=    -537.2820546       time=       1.58
 Minus side of path:                     652 steps. Energy=    -539.4491523       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2820546 0.46652         -536.8155302  2.6336         -539.4491523   9.275   6.563  16.801   6.369
        Known (#8)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1098.2    
 decide> The unconnected minima in the chain and their distances are:
    14       10.32    17 
 

 tryconnect> 105-iteration DNEB run for minima 14_F and 17_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.2468 Dev= 1.05% S= 16.10 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  12.54
 isnewts> transition state is the same as number       14 energy=     -536.9472455573
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     630 steps. Energy=    -537.9040786       time=       1.58
 Minus side of path:                     721 steps. Energy=    -539.0443530       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.9040786 0.95683         -536.9472456  2.0971         -539.0443530  17.226  11.139   2.965  36.089
        Known (#16)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1589.0    
 decide> The unconnected minima in the chain and their distances are:
    14       11.67     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 14_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.3108 Dev= 1.20% S= 16.92 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.71

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     645 steps. Energy=    -539.4491523       time=       1.61
 Minus side of path:                     601 steps. Energy=    -538.2046713       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.4491523  1.4809         -537.9682721 0.23640         -538.2046713   5.743   5.475  11.286   9.481
        Known (#17)                                             Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1599.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.69    17 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 17_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5229 Dev= 0.85% S= 17.21 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.07
 isnewts> transition state is the same as number       17 energy=     -537.9682720883
 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:                     641 steps. Energy=    -539.4491523       time=       1.60
 Minus side of path:                     599 steps. Energy=    -538.2046713       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.4491523  1.4809         -537.9682721 0.23640         -538.2046713   5.743   5.475  11.264   9.500
        Known (#17)                                             Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1789.7    
 decide> The unconnected minima in the chain and their distances are:
    14       12.14     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 14_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6207 Dev= 0.67% S= 18.01 time= 0.66
 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=  23.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2135.4    
 decide> The unconnected minima in the chain and their distances are:
    14       12.88     6 
 

 tryconnect> 105-iteration DNEB run for minima 6_S and 14_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8701 Dev= 1.32% S= 19.39 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.88

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     610 steps. Energy=    -536.0067185       time=       1.49
 Minus side of path:                     677 steps. Energy=    -538.1338451       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0067185 0.42336         -535.5833575  2.5505         -538.1338451   9.293   6.578  16.893   6.334
        *NEW* (Placed in 18)                                    Known (#2)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     974.45    
 decide> The unconnected minima in the chain and their distances are:
    18        9.91     6 
 

 checkpair> Energies of the minima in the pair     6   18 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_S and 18_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2071 Dev= 1.08% S= 15.38 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  13.95

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     752 steps. Energy=    -536.9107396       time=       1.95
 Minus side of path:                     676 steps. Energy=    -534.8478860       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.9107396  3.3209         -533.5898369  1.2580         -534.8478860  16.267  11.780   3.782  28.291
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1102.3    
 decide> The unconnected minima in the chain and their distances are:
    18       10.33     4 
 

 tryconnect> 105-iteration DNEB run for minima 4_S and 18_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5753 Dev= 0.53% S= 15.99 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  13.48

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1209 steps. Energy=    -536.0436225       time=       3.73
 Minus side of path:                     666 steps. Energy=    -531.7671257       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0436225  4.3730         -531.6706682 0.96458E-01     -531.7671257  23.162  20.475   1.898  56.376
        Known (#4)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1576.3    
 decide> The unconnected minima in the chain and their distances are:
    18       11.64     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 18_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5551 Dev= 0.50% S= 17.18 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.60
 isnewts> transition state is the same as number        6 energy=     -535.8136381947
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     627 steps. Energy=    -536.0436225       time=       1.56
 Minus side of path:                     652 steps. Energy=    -537.2820546       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0436225 0.22998         -535.8136382  1.4684         -537.2820546   5.628   5.358  11.339   9.436
        Known (#4)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1708.9    
 decide> The unconnected minima in the chain and their distances are:
    18       11.96     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 18_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6282 Dev= 1.00% S= 17.69 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.34
 isnewts> transition state is the same as number        3 energy=     -531.7713438662
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     624 steps. Energy=    -534.3727543       time=       1.57
 Minus side of path:                     611 steps. Energy=    -536.0067185       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3727543  2.6014         -531.7713439  4.2354         -536.0067185  10.356   6.704  15.248   7.017
        Known (#1)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1864.2    
 decide> The unconnected minima in the chain and their distances are:
    18       12.31     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 18_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9076 Dev= 0.69% S= 18.29 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.05
 isnewts> transition state is the same as number        1 energy=     -535.5750786814
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1948.9    
 decide> The unconnected minima in the chain and their distances are:
    18        9.91     6 
 

 checkpair> Energies of the minima in the pair     6   18 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 6_S and 18_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 770 RMS= 0.1836 Dev= 3.29% S= 20.71 time= 34.11
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.49

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     661 steps. Energy=    -536.0067185       time=       1.66
 Minus side of path:                     601 steps. Energy=    -536.0436225       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0067185  9.8592         -526.1475333  9.8961         -536.0436225  10.343   3.147  41.406   2.584
        Known (#18)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 22 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     974.13    
 decide> The unconnected minima in the chain and their distances are:
    22        9.91     4 
 

 checkpair> Energies of the minima in the pair     4   22 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 22_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4673 Dev= 0.71% S= 15.48 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.24

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     591 steps. Energy=    -535.1152071       time=       1.45
 Minus side of path:                     588 steps. Energy=    -536.0436225       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1152071 0.80659E-01     -535.0345486  1.0091         -536.0436225   4.881   4.136   4.060  26.355
        *NEW* (Placed in 23)                                    Known (#4)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 23 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1102.3    
 decide> The unconnected minima in the chain and their distances are:
    22       10.33     6 
 

 tryconnect> 105-iteration DNEB run for minima 6_S and 22_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8594 Dev= 0.86% S= 16.11 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  13.36

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1219 steps. Energy=    -536.0436225       time=       3.81
 Minus side of path:                     643 steps. Energy=    -531.7671257       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0436225  4.3730         -531.6706682 0.96458E-01     -531.7671257  23.162  20.475   1.903  56.215
        Known (#22)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 24 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     974.14    
 decide> The unconnected minima in the chain and their distances are:
    24        9.91    21 
 

 checkpair> Energies of the minima in the pair    21   24 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 21_S and 24_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3538 Dev= 1.56% S= 15.38 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.55

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     674 steps. Energy=    -532.5146122       time=       1.76
 Minus side of path:                    1297 steps. Energy=    -536.0436225       time=       4.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5146122  3.9173         -528.5973335  7.4463         -536.0436225  30.496  23.533   3.206  33.378
        *NEW* (Placed in 25)                                    Known (#4)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     11.079    
 decide> The unconnected minima in the chain and their distances are:
    24        2.23    25 
 

 tryconnect> 70-iteration DNEB run for minima 24_F and 25_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.3163 Dev= 1.52% S= 2.78 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.00

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     611 steps. Energy=    -533.0093940       time=       1.50
 Minus side of path:                     768 steps. Energy=    -531.7671257       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0093940  8.4122         -524.5971866  7.1699         -531.7671257   9.516   6.767   3.412  31.360
        *NEW* (Placed in 26)                                    Known (#24)
 Unconnected minimum 26 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     22.159    
 decide> The unconnected minima in the chain and their distances are:
    24        2.23    25 
 

 tryconnect> 175-iteration DNEB run for minima 24_F and 25_S using 5 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.0909 Dev= 3.91% S= 3.49 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.54
 isnewts> transition state is the same as number       28 energy=     -524.5971866380
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     625 steps. Energy=    -533.0093940       time=       1.56
 Minus side of path:                     753 steps. Energy=    -531.7671257       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0093940  8.4122         -524.5971866  7.1699         -531.7671257   9.516   6.767   3.407  31.402
        Known (#26)                                             Known (#24)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 26 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     33.238    
 decide> The unconnected minima in the chain and their distances are:
    24        2.23    25 
 

 tryconnect> 315-iteration DNEB run for minima 24_F and 25_S using 9 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 315 RMS= 0.2673 Dev= 8.65% S= 3.75 time= 5.74
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.52
 isnewts> transition state is the same as number       28 energy=     -524.5971866376
 tryconnect> Will not repeat search for TS      1 same as TS     28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 26 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     145.69    
 decide> The unconnected minima in the chain and their distances are:
    26        5.26    25 
 

 tryconnect> 70-iteration DNEB run for minima 25_S and 26_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0336 Dev= 0.01% S= 5.27 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.36

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     640 steps. Energy=    -533.0003357       time=       1.58
 Minus side of path:                     601 steps. Energy=    -532.5146122       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0003357 0.52997         -532.4703638 0.44248E-01     -532.5146122   4.723   4.636   3.070  34.848
        *NEW* (Placed in 27)                                    Known (#25)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 27 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=    0.72076    
 decide> The unconnected minima in the chain and their distances are:
    26        0.90    27 
 

 tryconnect> 70-iteration DNEB run for minima 26_F and 27_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0195 Dev= 0.02% S= 0.90 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.09

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     590 steps. Energy=    -533.0093940       time=       1.44
 Minus side of path:                     589 steps. Energy=    -533.0003357       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0093940 0.10261E-01     -532.9991327 0.12030E-02     -533.0003357   0.897   0.897   2.281  46.906
        Known (#26)                                             Known (#27)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -534.3727543  2.6014        -531.7713439  4.2354        -536.0067185  10.356   6.703  15.283   7.001
   8     -536.0067185  8.4306        -527.5761057  8.4675        -536.0436225   3.619   3.145  41.214   2.596
  27     -536.0436225  7.4463        -528.5973335  3.9173        -532.5146122  30.496  23.533   3.206  33.378
  30     -532.5146122 0.44248E-01    -532.4703638 0.52997        -533.0003357   4.723   4.636   3.070  34.848
  31     -533.0003357 0.12030E-02    -532.9991327 0.10261E-01    -533.0093940   0.897   0.897   2.281  46.906
  28     -533.0093940  8.4122        -524.5971866  7.1699        -531.7671257   9.516   6.767   3.412  31.360
  26     -531.7671257 0.96458E-01    -531.6706682  4.3730        -536.0436225  23.162  20.475   1.903  56.215
  24     -536.0436225  9.8961        -526.1475333  9.8592        -536.0067185  10.343   3.147  41.406   2.584
  19     -536.0067185 0.42336        -535.5833575  2.5505        -538.1338451   9.293   6.578  16.893   6.334

 Number of TS in the path       =      9
 Number of cycles               =     29

 Elapsed time=                               603.35
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            175060 time=         349.38 %= 57.9
 OPTIM> # of energy+gradient+Hessian calls=      2639 time=         143.84 %= 23.8
