
 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 11:25:20
  [-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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -536.0490186     RMS force=    0.8951276714E-06
 OPTIM> Final energy  =    -533.2436406     RMS force=    0.9741908801E-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=     5638.6    
 decide> The unconnected minima in the chain and their distances are:
     2       17.80     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2281 Dev= 0.55% S= 22.91 time= 1.89
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.66

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     662 steps. Energy=    -534.9029010       time=       1.67
 Minus side of path:                     675 steps. Energy=    -536.0490186       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9029010 0.96980         -533.9331034  2.1159         -536.0490186  14.590  12.278   5.230  20.460
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2121.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.85     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5956 Dev= 0.78% S= 18.89 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.84

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     611 steps. Energy=    -534.8444019       time=       1.51
 Minus side of path:                     618 steps. Energy=    -535.1460474       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8444019 0.33854         -534.5058607 0.64019         -535.1460474   9.293   7.604   3.071  34.845
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1465.3    
 decide> The unconnected minima in the chain and their distances are:
     2        6.56     5     4       10.58     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4898 Dev= 0.26% S= 8.19 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.00

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     656 steps. Energy=    -535.1460474       time=       1.66
 Minus side of path:                     606 steps. Energy=    -533.2436406       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1460474  2.4245         -532.7215209 0.52212         -533.2436406   9.989   6.565  15.902   6.729
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 6.0039 Dev= 0.80% S= 16.40 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.94

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     633 steps. Energy=    -538.0678732       time=       1.56
 Minus side of path:                     643 steps. Energy=    -538.0726647       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7148         -535.3530426  2.7196         -538.0726647  16.363  10.167  15.425   6.937
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1577.1    
 decide> The unconnected minima in the chain and their distances are:
     5       11.64     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5123 Dev= 1.04% S= 17.49 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.68
 isnewts> transition state is the same as number        2 energy=     -534.5058607477
 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:                     599 steps. Energy=    -534.8444019       time=       1.48
 Minus side of path:                     639 steps. Energy=    -535.1460474       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8444019 0.33854         -534.5058607 0.64019         -535.1460474   9.293   7.604   3.069  34.870
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2367.1    
 decide> The unconnected minima in the chain and their distances are:
     4       10.58     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.3630 Dev= 4.61% S= 20.84 time= 37.37
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   7.98

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     589 steps. Energy=    -537.8167324       time=       1.43
 Minus side of path:                     656 steps. Energy=    -538.9350330       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.8167324 0.15238E-01     -537.8014939  1.1335         -538.9350330   8.818   8.687   3.658  29.248
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2979.4    
 decide> The unconnected minima in the chain and their distances are:
     4        9.36     9     9       12.93     3 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5899 Dev= 0.90% S= 9.92 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     622 steps. Energy=    -538.8653489       time=       1.53
 Minus side of path:                     609 steps. Energy=    -534.9029010       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.8653489  4.6001         -534.2652808 0.63762         -534.9029010  10.550   9.477   2.029  52.733
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 4.3950 Dev= 0.54% S= 18.87 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   8.95

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     647 steps. Energy=    -538.0678732       time=       1.60
 Minus side of path:                     643 steps. Energy=    -538.0726647       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7148         -535.3530426  2.7196         -538.0726647  16.362  10.164  15.445   6.928
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1036.3    
 decide> The unconnected minima in the chain and their distances are:
     4        3.95    11    11        9.92     3 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0293 Dev= 0.02% S= 3.97 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.68

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     619 steps. Energy=    -534.8951283       time=       1.54
 Minus side of path:                     557 steps. Energy=    -534.8444019       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8951283 0.50732E-01     -534.8443962 0.56435E-05     -534.8444019   3.463   3.459   4.165  25.690
        *NEW* (Placed in 14)                                    Known (#4)
 Unconnected minimum 14 found its way to F set.

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.8691 Dev= 1.05% S= 15.31 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   9.09

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     643 steps. Energy=    -538.0678732       time=       1.63
 Minus side of path:                     654 steps. Energy=    -538.0726647       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7068         -535.3610956  2.7116         -538.0726647  16.837  10.177  15.563   6.875
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1057.9    
 decide> The unconnected minima in the chain and their distances are:
    14       10.19     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7218 Dev= 0.66% S= 16.37 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.51
 isnewts> transition state is the same as number        4 energy=     -535.3530426455
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     640 steps. Energy=    -538.0678732       time=       1.62
 Minus side of path:                     643 steps. Energy=    -538.0726647       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7148         -535.3530426  2.7196         -538.0726647  16.367  10.190  15.302   6.993
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1962.8    
 decide> The unconnected minima in the chain and their distances are:
    14        2.35    11    11        9.92     3 
 

 tryconnect> 70-iteration DNEB run for minima 11_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0476 Dev= 0.05% S= 2.39 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.16

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     567 steps. Energy=    -534.9029010       time=       1.38
 Minus side of path:                     567 steps. Energy=    -534.8951283       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9029010 0.12291E-01     -534.8906099 0.45184E-02     -534.8951283   2.383   2.351  18.503   5.783
        Known (#11)                                             Known (#14)
 Unconnected minimum 11 found its way to F set.

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 3_S and 11_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 770 RMS= 0.6764 Dev= 4.83% S= 18.53 time= 34.18
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.49

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     596 steps. Energy=    -538.8653489       time=       1.46
 Minus side of path:                     602 steps. Energy=    -538.9350330       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.8653489  9.5221         -529.3432647  9.5918         -538.9350330   8.110   3.763  17.571   6.089
        Known (#10)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2115.9    
 decide> The unconnected minima in the chain and their distances are:
    14       10.19     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 14_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.1521 Dev= 4.55% S= 20.54 time= 37.27
 Following    2 images are candidates for TS:    9   11  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=  11.62
 isnewts> transition state is the same as number       10 energy=     -535.3610955530
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     643 steps. Energy=    -538.0678732       time=       1.58
 Minus side of path:                     643 steps. Energy=    -538.0726647       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0678732  2.7068         -535.3610956  2.7116         -538.0726647  16.837  10.172  15.584   6.866
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     594 steps. Energy=    -538.9350330       time=       1.45
 Minus side of path:                     589 steps. Energy=    -535.1680545       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.9350330  4.4598         -534.4751963 0.69286         -535.1680545   8.959   8.045   2.392  44.734
        Known (#9)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1117.7    
 decide> The unconnected minima in the chain and their distances are:
    15       10.38     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5424 Dev= 0.58% S= 15.97 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   8.85
 isnewts> transition state is the same as number       10 energy=     -535.3610955530
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2235.3    
 decide> The unconnected minima in the chain and their distances are:
    15       10.38     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 15_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.1497 Dev= 3.56% S= 29.19 time= 37.35
 Following    3 images are candidates for TS:    2   10   22  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         95
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time=  15.53
 isnewts> transition state is the same as number       10 energy=     -535.3610955530
 tryconnect> Will not repeat search for TS      2 same as TS     10
 isnewts> transition state is the same as number       15 energy=     -534.4751963421
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     627 steps. Energy=    -538.8653489       time=       1.64
 Minus side of path:                     589 steps. Energy=    -534.9029010       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.8653489  4.6001         -534.2652808 0.63762         -534.9029010  10.550   9.477   2.029  52.741
        *NEW* (Placed in 16)                                    Known (#3)
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     592 steps. Energy=    -538.9350330       time=       1.48
 Minus side of path:                     586 steps. Energy=    -535.1680545       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.9350330  4.4598         -534.4751963 0.69286         -535.1680545   8.959   8.045   2.391  44.747
        Known (#9)                                              Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     974.20    
 decide> The unconnected minima in the chain and their distances are:
    10        9.91    16 
 

 checkpair> Energies of the minima in the pair    10   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8943 Dev= 1.02% S= 15.53 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.65

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     711 steps. Energy=    -538.9350330       time=       1.84
 Minus side of path:                     685 steps. Energy=    -538.8653489       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.9350330  4.9215         -534.0135734  4.8518         -538.8653489  25.193  10.799  12.377   8.645
        *NEW* (Placed in 17)                                    Known (#10)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     53.215    
 decide> The unconnected minima in the chain and their distances are:
    17        3.76    16 
 

 tryconnect> 70-iteration DNEB run for minima 16_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2018 Dev= 0.66% S= 4.41 time= 0.38
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     106.43    
 decide> The unconnected minima in the chain and their distances are:
    17        3.76    16 
 

 tryconnect> 280-iteration DNEB run for minima 16_S and 17_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 280 RMS= 0.4108 Dev= 6.72% S= 4.90 time= 4.61
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.25

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     591 steps. Energy=    -538.9350330       time=       1.46
 Minus side of path:                     624 steps. Energy=    -538.8653489       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.9350330  8.5035         -530.4315099  8.4338         -538.8653489   4.673   3.762  17.599   6.080
        Known (#17)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -536.0490186  2.1159        -533.9331034 0.96980        -534.9029010  14.590  12.278   5.230  20.460
  16     -534.9029010 0.63762        -534.2652808  4.6001        -538.8653489  10.550   9.477   2.029  52.741
  19     -538.8653489  8.4338        -530.4315099  8.5035        -538.9350330   4.673   3.762  17.599   6.080
  18     -538.9350330  4.9215        -534.0135734  4.8518        -538.8653489  25.193  10.799  12.377   8.645
   7     -538.8653489  4.6001        -534.2652808 0.63762        -534.9029010  10.550   9.477   2.029  52.733
  12     -534.9029010 0.12291E-01    -534.8906099 0.45184E-02    -534.8951283   2.383   2.351  18.503   5.783
   9     -534.8951283 0.50732E-01    -534.8443962 0.56437E-05    -534.8444019   3.463   3.459   4.165  25.690
   2     -534.8444019 0.33854        -534.5058607 0.64019        -535.1460474   9.293   7.604   3.071  34.845
   3     -535.1460474  2.4245        -532.7215209 0.52212        -533.2436406   9.989   6.565  15.902   6.729

 Number of TS in the path       =      9
 Number of cycles               =     15

 Elapsed time=                               374.34
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            119641 time=         237.48 %= 63.4
 OPTIM> # of energy+gradient+Hessian calls=      1461 time=          78.47 %= 21.0
