
 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 11:43:33
  [-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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -531.8112854     RMS force=    0.9712705850E-06
 OPTIM> Final energy  =    -532.3417630     RMS force=    0.7752295266E-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=     1941.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.48     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5579 Dev= 0.73% S= 18.82 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.11

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     579 steps. Energy=    -532.7017204       time=       1.46
 Minus side of path:                     601 steps. Energy=    -531.8112854       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  3.2383         -529.4634279  2.3479         -531.8112854   9.778   6.858  10.879   9.836
        *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=     1084.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     3     4        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1602 Dev= 0.10% S= 5.01 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  12.11

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     606 steps. Energy=    -532.4881737       time=       1.56
 Minus side of path:                     568 steps. Energy=    -532.5384252       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4881737 0.26884E-01     -532.4612898 0.77135E-01     -532.5384252   5.350   5.282   3.257  32.857
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2307 Dev= 1.50% S= 15.47 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.54

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     568 steps. Energy=    -530.4699155       time=       1.44
 Minus side of path:                     639 steps. Energy=    -532.4695699       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4699155 0.48786E-02     -530.4650369  2.0045         -532.4695699   4.482   4.337  15.517   6.896
        *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      2 steps with      2 missing connections, weight=     1952.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     3     3       12.01     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 3_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 385 RMS= 0.0144 Dev= 5.06% S= 6.21 time= 8.83
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     562 steps. Energy=    -532.7394764       time=       1.43
 Minus side of path:                     595 steps. Energy=    -532.5677872       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7394764 0.23258         -532.5068953 0.60892E-01     -532.5677872   4.334   4.197  18.954   5.645
        *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 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9900 Dev= 0.53% S= 18.36 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.71
 isnewts> transition state is the same as number        1 energy=     -529.4634278825
 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:                     588 steps. Energy=    -532.7017204       time=       1.53
 Minus side of path:                     585 steps. Energy=    -531.8112854       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  3.2383         -529.4634279  2.3479         -531.8112854   9.780   6.865  10.836   9.874
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2278.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     3     4        9.91     1 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 3_U using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 700 RMS= 0.0167 Dev= 4.85% S= 6.55 time= 29.23
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.29

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     709 steps. Energy=    -532.7017204       time=       2.44
 Minus side of path:                     631 steps. Energy=    -532.5677872       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204 0.27024         -532.4314791 0.13631         -532.5677872  10.032   8.378   2.929  36.531
        Known (#3)                                              Known (#10)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    4 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 1_S and 4_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 770 RMS= 0.1774 Dev= 4.88% S= 23.52 time= 35.09
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.73

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     804 steps. Energy=    -536.6420726       time=       2.14
 Minus side of path:                     620 steps. Energy=    -532.1816077       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6420726  4.5034         -532.1386755 0.42932E-01     -532.1816077  13.786  13.132   1.953  54.777
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     2334.2    
 decide> The unconnected minima in the chain and their distances are:
     2        6.72     9     4       11.96     7     7        6.83     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1865 Dev= 0.04% S= 6.82 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.84

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     613 steps. Energy=    -532.5677872       time=       1.63
 Minus side of path:                     554 steps. Energy=    -532.3417630       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872 0.26404         -532.3037439 0.38019E-01     -532.3417630   7.001   6.953   2.622  40.805
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6689 Dev= 0.76% S= 16.46 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.10

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     731 steps. Energy=    -532.4720462       time=       2.17
 Minus side of path:                     660 steps. Energy=    -532.4695699       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4720462  3.3114         -529.1606299  3.3089         -532.4695699  16.926  12.585   8.311  12.874
        *NEW* (Placed in 13)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0748 Dev= 0.22% S= 6.87 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.87
 isnewts> transition state is the same as number        3 energy=     -530.4650368566
 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:                     568 steps. Energy=    -530.4699155       time=       1.54
 Minus side of path:                     635 steps. Energy=    -532.4695699       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4699155 0.48786E-02     -530.4650369  2.0045         -532.4695699   4.482   4.337  15.534   6.888
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2309.8    
 decide> The unconnected minima in the chain and their distances are:
     4       12.03    13     8        8.28     1 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3750 Dev= 0.08% S= 12.56 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.91

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     589 steps. Energy=    -531.8053955       time=       1.47
 Minus side of path:                     707 steps. Energy=    -532.8869176       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8053955 0.20070         -531.6046964  1.2822         -532.8869176   8.992   7.611   8.360  12.799
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1604 Dev= 0.13% S= 8.38 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.34

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     616 steps. Energy=    -531.8112854       time=       1.76
 Minus side of path:                     592 steps. Energy=    -531.8053955       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8112854 0.88846E-01     -531.7224396 0.82956E-01     -531.8053955   5.481   4.804  12.195   8.774
        Known (#1)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1084.8    
 decide> The unconnected minima in the chain and their distances are:
     4        4.80    14    14        9.91    16 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1423 Dev= 0.12% S= 4.97 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     598 steps. Energy=    -531.8112854       time=       1.47
 Minus side of path:                     598 steps. Energy=    -531.8053955       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8112854 0.88846E-01     -531.7224396 0.82956E-01     -531.8053955   5.481   4.804  12.199   8.771
        Known (#4)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.

 checkpair> Energies of the minima in the pair    14   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2137 Dev= 1.09% S= 15.14 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.75

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     539 steps. Energy=    -531.8053955       time=       1.40
 Minus side of path:                     620 steps. Energy=    -532.5245919       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8053955 0.13708E-02     -531.8040247 0.72057         -532.5245919   6.034   5.921   3.018  35.449
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1259.1    
 decide> The unconnected minima in the chain and their distances are:
    14       10.79    13     8        1.65    17 
 

 tryconnect> 105-iteration DNEB run for minima 13_U and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2362 Dev= 0.14% S= 11.27 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   8.33

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     543 steps. Energy=    -532.3534188       time=       1.31
 Minus side of path:                     662 steps. Energy=    -532.8583292       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3534188 0.13294E-03     -532.3532859 0.50504         -532.8583292   5.863   5.808   7.582  14.113
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0108 Dev= 0.02% S= 1.65 time= 0.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.03

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     583 steps. Energy=    -532.5245919       time=       1.43
 Minus side of path:                     532 steps. Energy=    -532.4695699       time=       1.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5245919 0.59406E-01     -532.4651861 0.43839E-02     -532.4695699   1.664   1.647   3.028  35.337
        Known (#17)                                             Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     931.45    
 decide> The unconnected minima in the chain and their distances are:
    14        9.04    19    18        5.76    13 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3218 Dev= 0.02% S= 9.17 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.48

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     552 steps. Energy=    -531.8053955       time=       1.33
 Minus side of path:                     620 steps. Energy=    -532.5245919       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8053955 0.13708E-02     -531.8040247 0.72057         -532.5245919   6.034   5.921   3.018  35.454
        Known (#14)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4497 Dev= 0.55% S= 6.26 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     620 steps. Energy=    -531.9160277       time=       1.52
 Minus side of path:                     762 steps. Energy=    -532.8583292       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9160277 0.16494E-01     -531.8995334 0.95880         -532.8583292   8.997   8.301   5.803  18.438
        *NEW* (Placed in 21)                                    Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     369.20    
 decide> The unconnected minima in the chain and their distances are:
    20        6.98    19    21        3.06    13 
 

 tryconnect> 70-iteration DNEB run for minima 19_U and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2121 Dev= 0.10% S= 7.15 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     582 steps. Energy=    -532.8583292       time=       1.41
 Minus side of path:                     602 steps. Energy=    -532.4695699       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8583292 0.48815         -532.3701766 0.99393E-01     -532.4695699   6.611   5.813   7.623  14.037
        Known (#19)                                             *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.6819 Dev= 2.73% S= 3.74 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.30

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     619 steps. Energy=    -532.4720462       time=       1.51
 Minus side of path:                     586 steps. Energy=    -532.9963013       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4720462 0.26051E-01     -532.4459956 0.55031         -532.9963013   5.708   5.258  20.000   5.350
        Known (#13)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     26.683    
 decide> The unconnected minima in the chain and their distances are:
    20        1.65    22    18        2.81    23 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0729 Dev= 0.01% S= 1.65 time= 0.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.04

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     578 steps. Energy=    -532.5245919       time=       1.40
 Minus side of path:                     550 steps. Energy=    -532.4695699       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5245919 0.59406E-01     -532.4651861 0.43839E-02     -532.4695699   1.664   1.647   3.028  35.336
        Known (#20)                                             Known (#22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 18_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5402 Dev= 1.68% S= 3.48 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.11
 isnewts> transition state is the same as number       15 energy=     -532.3532858905
 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:                     531 steps. Energy=    -532.3534188       time=       1.27
 Minus side of path:                     681 steps. Energy=    -532.8583292       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3534188 0.13294E-03     -532.3532859 0.50504         -532.8583292   5.863   5.809   7.594  14.090
        Known (#18)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     44.433    
 decide> The unconnected minima in the chain and their distances are:
    18        2.81    23 
 

 tryconnect> 210-iteration DNEB run for minima 18_F and 23_S using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 0.1765 Dev= 5.88% S= 4.19 time= 2.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.20

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     673 steps. Energy=    -532.8583292       time=       1.68
 Minus side of path:                     579 steps. Energy=    -532.9963013       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8583292  8.6622         -524.1960924  8.8002         -532.9963013   6.732   4.900   6.928  15.445
        Known (#19)                                             Known (#23)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -531.8112854 0.88846E-01    -531.7224396 0.82956E-01    -531.8053955   5.481   4.804  12.195   8.774
  14     -531.8053955 0.13708E-02    -531.8040247 0.72057        -532.5245919   6.034   5.921   3.018  35.449
  16     -532.5245919 0.59406E-01    -532.4651861 0.43839E-02    -532.4695699   1.664   1.647   3.028  35.337
   9     -532.4695699  3.3089        -529.1606299  3.3114        -532.4720462  16.926  12.585   8.311  12.874
  20     -532.4720462 0.26051E-01    -532.4459956 0.55031        -532.9963013   5.708   5.258  20.000   5.350
  23     -532.9963013  8.8002        -524.1960924  8.6622        -532.8583292   6.732   4.900   6.928  15.445
  19     -532.8583292 0.48815        -532.3701766 0.99393E-01    -532.4695699   6.611   5.813   7.623  14.037
  21     -532.4695699 0.43839E-02    -532.4651861 0.59406E-01    -532.5245919   1.664   1.647   3.028  35.336
  17     -532.5245919 0.72057        -531.8040247 0.13708E-02    -531.8053955   6.034   5.921   3.018  35.454
  13     -531.8053955 0.82956E-01    -531.7224396 0.88846E-01    -531.8112854   5.481   4.804  12.199   8.771
   1     -531.8112854  2.3479        -529.4634279  3.2383        -532.7017204   9.778   6.858  10.879   9.836
   6     -532.7017204 0.27024        -532.4314791 0.13631        -532.5677872  10.032   8.378   2.929  36.531
   8     -532.5677872 0.26404        -532.3037439 0.38019E-01    -532.3417630   7.001   6.953   2.622  40.805

 Number of TS in the path       =     13
 Number of cycles               =     12

 Elapsed time=                               289.35
 OPTIM> # of energy calls=                        204 time=           0.41 %=  0.1
 OPTIM> # of energy+gradient calls=             83590 time=         168.72 %= 58.3
 OPTIM> # of energy+gradient+Hessian calls=      1149 time=          64.38 %= 22.3
