
 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 05/28/2012 at 09:54:53
  [-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=    -532.0010719     RMS force=    0.9725184297E-06
 OPTIM> Final energy  =    -531.9222012     RMS force=    0.9531134888E-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=     1013.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.04     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4293 Dev= 0.95% S= 15.64 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  11.90

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     613 steps. Energy=    -532.0595588       time=       1.48
 Minus side of path:                     723 steps. Energy=    -533.6378082       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0595588 0.87759E-02     -532.0507829  1.5870         -533.6378082   8.642   7.772   5.538  19.322
        *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      1 steps with      1 missing connections, weight=     2027.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.04     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.1401 Dev= 5.43% S= 20.51 time= 37.33
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        189
 DNEB run yielded 1 true transition state(s) time=  24.75

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     702 steps. Energy=    -534.8714726       time=       1.74
 Minus side of path:                     680 steps. Energy=    -538.0678732       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8714726  2.8072         -532.0643202  6.0036         -538.0678732  31.626  27.512   4.758  22.488
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2761.0    
 decide> The unconnected minima in the chain and their distances are:
     2        8.49     5     5       12.90     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3763 Dev= 0.64% S= 8.93 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.50

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     611 steps. Energy=    -531.9928029       time=       1.48
 Minus side of path:                     644 steps. Energy=    -534.8714726       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9928029 0.97582E-02     -531.9830446  2.8884         -534.8714726   6.330   5.795  10.014  10.685
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 5.3784 Dev= 0.95% S= 16.81 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.73

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     622 steps. Energy=    -532.0420560       time=       1.51
 Minus side of path:                     652 steps. Energy=    -534.9103140       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0420560 0.11976E-01     -532.0300800  2.8802         -534.9103140   6.400   5.858   9.739  10.987
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      3 missing connections, weight=     1271.0    
 decide> The unconnected minima in the chain and their distances are:
     2        5.11     7     7       10.04     8     8        4.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1491 Dev= 0.27% S= 5.17 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.96

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     723 steps. Energy=    -533.0799056       time=       1.81
 Minus side of path:                     628 steps. Energy=    -531.9928029       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0799056  1.1536         -531.9263393 0.66464E-01     -531.9928029  13.859  13.526   6.073  17.620
        *NEW* (Placed in 10)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4020 Dev= 0.74% S= 15.99 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.88

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     622 steps. Energy=    -530.5683938       time=       1.51
 Minus side of path:                     647 steps. Energy=    -531.9222012       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5683938 0.36483         -530.2035609  1.7186         -531.9222012  13.910  12.514   3.173  33.726
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0710 Dev= 0.13% S= 5.04 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.73

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     610 steps. Energy=    -532.0420560       time=       1.47
 Minus side of path:                     658 steps. Energy=    -533.3681561       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0420560 0.31004E-01     -532.0110517  1.3571         -533.3681561  11.442  11.194   5.748  18.616
        Known (#8)                                              *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      2 steps with      2 missing connections, weight=     1508.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.80     8     8        4.99     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5969 Dev= 0.94% S= 14.73 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   9.62
 isnewts> transition state is the same as number        4 energy=     -532.0300800274
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     657 steps. Energy=    -534.9103140       time=       1.61
 Minus side of path:                     620 steps. Energy=    -532.0420560       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9103140  2.8802         -532.0300800 0.11976E-01     -532.0420560   6.399   5.858   9.766  10.957
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 8_U using 11 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0320 Dev= 5.48% S= 6.69 time= 8.57
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   5.43
 isnewts> transition state is the same as number        7 energy=     -532.0110516803
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     586 steps. Energy=    -532.0010719       time=       1.41
 Minus side of path:                     658 steps. Energy=    -533.3681561       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0010719 0.52787E-01     -531.9482845  1.4199         -533.3681561  13.031  12.784   5.952  17.978
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     625 steps. Energy=    -532.0420560       time=       1.52
 Minus side of path:                     672 steps. Energy=    -533.3681561       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0420560 0.31004E-01     -532.0110517  1.3571         -533.3681561  11.443  11.194   5.764  18.565
        Known (#8)                                              Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1287.2    
 decide> The unconnected minima in the chain and their distances are:
     2        5.11     7     5       10.07     9 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 7_U using 11 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0325 Dev= 1.84% S= 6.78 time= 8.57
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   5.06
 isnewts> transition state is the same as number        5 energy=     -531.9263393493
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     717 steps. Energy=    -533.0799056       time=       1.79
 Minus side of path:                     556 steps. Energy=    -531.9222012       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0799056  1.2298         -531.8500640 0.72137E-01     -531.9222012  15.207  14.857   6.363  16.817
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     720 steps. Energy=    -533.0799056       time=       1.80
 Minus side of path:                     628 steps. Energy=    -531.9928029       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0799056  1.1536         -531.9263393 0.66464E-01     -531.9928029  13.861  13.527   6.070  17.629
        Known (#10)                                             Known (#7)
 Alternative path found between members of the F set.

 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= 0.4618 Dev= 0.67% S= 15.93 time= 0.66
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1119.8    
 decide> The unconnected minima in the chain and their distances are:
    10       10.38    12 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 12_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8885 Dev= 1.68% S= 16.79 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.48

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     545 steps. Energy=    -533.0799056       time=       1.30
 Minus side of path:                     547 steps. Energy=    -533.0799056       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0799056 0.78598         -532.2939293 0.78598         -533.0799056   4.558   3.108  53.032   2.018
        Known (#10)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1318.4    
 decide> The unconnected minima in the chain and their distances are:
     7       10.97     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5736 Dev= 0.67% S= 14.98 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.41

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     646 steps. Energy=    -534.8714726       time=       1.57
 Minus side of path:                     756 steps. Energy=    -534.9103140       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8714726  3.3439         -531.5276143  3.3827         -534.9103140  18.306  10.522  13.787   7.761
        Known (#5)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -532.0010719 0.52787E-01    -531.9482845  1.4199        -533.3681561  13.031  12.784   5.952  17.978
   7     -533.3681561  1.3571        -532.0110517 0.31004E-01    -532.0420560  11.442  11.194   5.748  18.616
   4     -532.0420560 0.11976E-01    -532.0300800  2.8802        -534.9103140   6.400   5.858   9.739  10.987
  14     -534.9103140  3.3827        -531.5276143  3.3439        -534.8714726  18.306  10.522  13.787   7.761
   3     -534.8714726  2.8884        -531.9830446 0.97582E-02    -531.9928029   6.330   5.795  10.014  10.685
   5     -531.9928029 0.66464E-01    -531.9263393  1.1536        -533.0799056  13.859  13.526   6.073  17.620
  11     -533.0799056  1.2298        -531.8500640 0.72137E-01    -531.9222012  15.207  14.857   6.363  16.817

 Number of TS in the path       =      7
 Number of cycles               =      8

 Elapsed time=                               233.86
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             61385 time=         121.73 %= 52.1
 OPTIM> # of energy+gradient+Hessian calls=      1212 time=          64.94 %= 27.8
