
 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 11:59:15
  [-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=    -532.8463297     RMS force=    0.9846727964E-06
 OPTIM> Final energy  =    -528.1656591     RMS force=    0.9813668703E-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=     3034.1    
 decide> The unconnected minima in the chain and their distances are:
     2       14.48     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= 0.5674 Dev= 0.40% S= 20.65 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.69

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     599 steps. Energy=    -532.9691188       time=       1.47
 Minus side of path:                     744 steps. Energy=    -534.6561164       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  3.4827         -529.4863925  5.1697         -534.6561164  10.819   8.953   4.663  22.949
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2087.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.23     3     3       10.06     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= 0.4439 Dev= 0.31% S= 11.18 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.99

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     598 steps. Energy=    -530.7470032       time=       1.48
 Minus side of path:                     590 steps. Energy=    -528.1656591       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7470032  3.3258         -527.4212411 0.74442         -528.1656591   8.582   7.340   3.692  28.983
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S 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= 0.7136 Dev= 1.25% S= 16.29 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.95

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     651 steps. Energy=    -531.8440144       time=       1.62
 Minus side of path:                     651 steps. Energy=    -531.8494768       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8440144  2.7338         -529.1102367  2.7392         -531.8494768  16.513  10.167  15.416   6.941
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2052.7    
 decide> The unconnected minima in the chain and their distances are:
     5       12.71     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8949 Dev= 0.38% S= 18.58 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.06
 isnewts> transition state is the same as number        1 energy=     -529.4863924993
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     598 steps. Energy=    -532.9691188       time=       1.46
 Minus side of path:                     738 steps. Energy=    -534.6561164       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  3.4827         -529.4863925  5.1697         -534.6561164  10.819   8.954   4.650  23.009
        Known (#3)                                              Known (#4)
 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      2 missing connections, weight=     2401.5    
 decide> The unconnected minima in the chain and their distances are:
     5        7.16     3     3       10.06     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2853 Dev= 0.56% S= 7.70 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=   2.80
 isnewts> transition state is the same as number        1 energy=     -529.4863924993
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0593 Dev= 2.76% S= 21.95 time= 37.30
 Following    2 images are candidates for TS:   11   15  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         78
 DNEB run yielded 2 true transition state(s) time=  12.85

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     590 steps. Energy=    -533.1316007       time=       1.48
 Minus side of path:                     587 steps. Energy=    -532.9691188       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007  8.5389         -524.5926534  8.3765         -532.9691188   3.222   2.755  52.693   2.031
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     612 steps. Energy=    -533.4730725       time=       1.51
 Minus side of path:                     695 steps. Energy=    -534.2701317       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4730725  3.0545         -530.4185570  3.8516         -534.2701317  18.316  10.583  13.361   8.009
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1507.0    
 decide> The unconnected minima in the chain and their distances are:
     5        8.08     4     3        9.91     9     9        1.69     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4523 Dev= 0.63% S= 8.54 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  12.20

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     631 steps. Energy=    -528.9808555       time=       1.58
 Minus side of path:                     883 steps. Energy=    -534.6561164       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9808555 0.20235         -528.7785078  5.8776         -534.6561164  21.318  19.994   2.376  45.038
        *NEW* (Placed in 12)                                    Known (#4)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0950 Dev= 1.19% S= 15.44 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  12.46

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     838 steps. Energy=    -535.7965630       time=       2.28
 Minus side of path:                     627 steps. Energy=    -533.6739562       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7965630  4.3028         -531.4937469  2.1802         -533.6739562  16.141  12.718   3.248  32.942
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0219 Dev= 0.02% S= 1.70 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.06

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     555 steps. Energy=    -532.8463297       time=       1.35
 Minus side of path:                     547 steps. Energy=    -532.9691188       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.14316E-02     -532.8448981 0.12422         -532.9691188   1.705   1.695  14.266   7.500
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1814.2    
 decide> The unconnected minima in the chain and their distances are:
     5        7.16     3     3       10.26     8 
 

 tryconnect> 560-iteration DNEB run for minima 3_U and 5_F using 16 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 560 RMS= 0.0860 Dev= 5.91% S= 10.06 time= 18.13
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.17
 isnewts> transition state is the same as number        1 energy=     -529.4863924993
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 105-iteration DNEB run for minima 3_U and 8_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.5904 Dev= 0.43% S= 16.13 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  12.43
 isnewts> transition state is the same as number        8 energy=     -531.4937469150
 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:                     855 steps. Energy=    -535.7965630       time=       2.27
 Minus side of path:                     653 steps. Energy=    -533.6739562       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7965630  4.3028         -531.4937469  2.1802         -533.6739562  16.144  12.718   3.249  32.933
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1819.0    
 decide> The unconnected minima in the chain and their distances are:
     5       12.21     9 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 9_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6812 Dev= 0.47% S= 18.09 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.82
 isnewts> transition state is the same as number        1 energy=     -529.4863924993
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1962.1    
 decide> The unconnected minima in the chain and their distances are:
     5       12.52     8 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 8_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4173 Dev= 0.70% S= 17.88 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=   5.64

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     604 steps. Energy=    -533.1316007       time=       1.48
 Minus side of path:                     759 steps. Energy=    -534.7010185       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1316007  3.4793         -529.6523504  5.0487         -534.7010185  10.760   8.838   5.142  20.808
        Known (#8)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2144.2    
 decide> The unconnected minima in the chain and their distances are:
     5       12.89    15 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 15_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7373 Dev= 0.71% S= 17.87 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        174
 DNEB run yielded 1 true transition state(s) time=  20.43

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     833 steps. Energy=    -534.7010185       time=       2.19
 Minus side of path:                     630 steps. Energy=    -529.0589420       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7010185  5.8120         -528.8890659 0.16988         -529.0589420  19.348  18.467   2.322  46.086
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2155.2    
 decide> The unconnected minima in the chain and their distances are:
     5        8.08     4     4       10.32    15 
 

 tryconnect> 630-iteration DNEB run for minima 4_U and 5_F using 18 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 630 RMS= 0.2435 Dev= 3.69% S= 10.98 time= 22.95
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:   18  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   9.35

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     746 steps. Energy=    -534.6561164       time=       1.93
 Minus side of path:                     494 steps. Energy=    -530.7470032       time=       1.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6561164  3.9127         -530.7434410 0.35622E-02     -530.7470032   8.263   8.098   5.284  20.249
        Known (#4)                                              Known (#5)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_F and 15_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 4.0295 Dev= 1.31% S= 16.47 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     669 steps. Energy=    -534.6561164       time=       1.75
 Minus side of path:                     785 steps. Energy=    -535.5398588       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6561164  5.7388         -528.9173534  6.6225         -535.5398588  25.566  17.456   5.811  18.414
        Known (#4)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1169.4    
 decide> The unconnected minima in the chain and their distances are:
    12       10.54    16 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 16_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4825 Dev= 0.31% S= 16.59 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.69

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     628 steps. Energy=    -531.9961663       time=       1.60
 Minus side of path:                     665 steps. Energy=    -530.4431185       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9961663  4.0842         -527.9119597  2.5312         -530.4431185  16.520  11.392  13.031   8.211
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1948.4    
 decide> The unconnected minima in the chain and their distances are:
     3        9.91     9 
 

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 3_F and 9_S using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 770 RMS= 0.5242 Dev= 8.17% S= 21.71 time= 34.15
 Following    2 images are candidates for TS:    9   12  
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):        141
 DNEB run yielded 2 true transition state(s) time=  21.81
 isnewts> transition state is the same as number        6 energy=     -530.4185570018
 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:                     585 steps. Energy=    -533.4730725       time=       1.47
 Minus side of path:                     722 steps. Energy=    -534.2701317       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4730725  3.0545         -530.4185570  3.8516         -534.2701317  18.331  10.658  13.091   8.174
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     596 steps. Energy=    -532.1139540       time=       1.46
 Minus side of path:                     619 steps. Energy=    -534.2701317       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1139540 0.30293E-01     -532.0836610  2.1865         -534.2701317   9.586   9.329   3.182  33.630
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2158.4    
 decide> The unconnected minima in the chain and their distances are:
     3       10.26     8 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 8_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0580 Dev= 4.77% S= 28.85 time= 37.28
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     719 steps. Energy=    -534.0675836       time=       1.87
 Minus side of path:                     665 steps. Energy=    -533.6739562       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0675836  3.0433         -531.0243227  2.6496         -533.6739562  17.708  10.255  15.164   7.056
        *NEW* (Placed in 22)                                    Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2198.7    
 decide> The unconnected minima in the chain and their distances are:
     4       10.32    15 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 15_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0382 Dev= 4.70% S= 27.14 time= 37.43
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.90
 isnewts> transition state is the same as number       14 energy=     -528.9173533696
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     664 steps. Energy=    -534.6561164       time=       1.71
 Minus side of path:                     831 steps. Energy=    -535.5398588       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6561164  5.7388         -528.9173534  6.6225         -535.5398588  25.567  17.517   5.624  19.025
        Known (#4)                                              Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2338.8    
 decide> The unconnected minima in the chain and their distances are:
    12       10.54    16 
 

 tryconnect> 805-iteration DNEB run for minima 12_F and 16_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.3421 Dev= 6.61% S= 26.84 time= 37.35
 Following    3 images are candidates for TS:    2   13   21  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):         45
 DNEB run yielded 3 true transition state(s) time=  15.96
 isnewts> transition state is the same as number       15 energy=     -527.9119597222
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     628 steps. Energy=    -528.9808555       time=       1.60
 Minus side of path:                     715 steps. Energy=    -531.9961663       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9808555 0.62411E-01     -528.9184444  3.0777         -531.9961663  13.064  11.209   2.651  40.359
        Known (#12)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     669 steps. Energy=    -530.4431185       time=       1.73
 Minus side of path:                     647 steps. Energy=    -531.9961663       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4431185  2.5312         -527.9119597  4.0842         -531.9961663  16.524  11.405  12.902   8.293
        Known (#19)                                             Known (#18)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     627 steps. Energy=    -529.0589420       time=       1.55
 Minus side of path:                     677 steps. Energy=    -531.6048042       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0589420 0.42770         -528.6312436  2.9736         -531.6048042  13.806  10.175   3.174  33.716
        Known (#16)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     849.93    
 decide> The unconnected minima in the chain and their distances are:
    19        9.47    23 
 

 tryconnect> 70-iteration DNEB run for minima 19_F and 23_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3477 Dev= 0.06% S= 9.56 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     547 steps. Energy=    -530.4431185       time=       1.45
 Minus side of path:                     626 steps. Energy=    -531.6048042       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4431185 0.19015E-02     -530.4412170  1.1636         -531.6048042   9.599   9.477   6.826  15.674
        Known (#19)                                             Known (#23)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -532.8463297 0.14316E-02    -532.8448981 0.12422        -532.9691188   1.705   1.695  14.266   7.500
   5     -532.9691188  8.3765        -524.5926534  8.5389        -533.1316007   3.222   2.755  52.693   2.031
  11     -533.1316007  3.4793        -529.6523504  5.0487        -534.7010185  10.760   8.838   5.142  20.808
  12     -534.7010185  5.8120        -528.8890659 0.16988        -529.0589420  19.348  18.467   2.322  46.086
  22     -529.0589420 0.42770        -528.6312436  2.9736        -531.6048042  13.806  10.175   3.174  33.716
  23     -531.6048042  1.1636        -530.4412170 0.19015E-02    -530.4431185   9.599   9.477   6.826  15.674
  15     -530.4431185  2.5312        -527.9119597  4.0842        -531.9961663  16.520  11.392  13.031   8.211
  20     -531.9961663  3.0777        -528.9184444 0.62411E-01    -528.9808555  13.064  11.209   2.651  40.359
   7     -528.9808555 0.20235        -528.7785078  5.8776        -534.6561164  21.318  19.994   2.376  45.038
  13     -534.6561164  3.9127        -530.7434410 0.35622E-02    -530.7470032   8.263   8.098   5.284  20.249
   2     -530.7470032  3.3258        -527.4212411 0.74442        -528.1656591   8.582   7.340   3.692  28.983

 Number of TS in the path       =     11
 Number of cycles               =     16

 Elapsed time=                               493.65
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            167067 time=         331.60 %= 67.2
 OPTIM> # of energy+gradient+Hessian calls=      1644 time=          88.93 %= 18.0
