
 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 11:41:00
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -529.7361639     RMS force=    0.8004522200E-06
 OPTIM> Final energy  =    -533.1184775     RMS force=    0.9270194767E-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=     17376.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.90     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1394 Dev= 0.95% S= 31.67 time= 3.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.18

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     648 steps. Energy=    -530.3942167       time=       1.69
 Minus side of path:                     668 steps. Energy=    -529.7361639       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3942167  3.7462         -526.6480103  3.0882         -529.7361639  28.843  25.804   3.689  29.003
        *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=     1242.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.75     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= 0.5333 Dev= 1.98% S= 12.94 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.83

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     679 steps. Energy=    -535.7943745       time=       1.76
 Minus side of path:                     619 steps. Energy=    -533.1184775       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7943745  2.7046         -533.0897287 0.28749E-01     -533.1184775   6.580   5.996  10.237  10.452
        *NEW* (Placed in 4)                                     Known (#2)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1941.7    
 decide> The unconnected minima in the chain and their distances are:
     4       12.48     3 
 

 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= 1.0344 Dev= 1.47% S= 14.67 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=   6.48
 isnewts> transition state is the same as number        2 energy=     -533.0897287449
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     617 steps. Energy=    -533.1184775       time=       1.51
 Minus side of path:                     675 steps. Energy=    -535.7943745       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1184775 0.28749E-01     -533.0897287  2.7046         -535.7943745   6.580   5.996  10.227  10.462
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2484.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.75     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1643 Dev= 5.90% S= 19.32 time= 37.56
 Following    2 images are candidates for TS:    5   16  
 Converged to TS (number of iterations):         15
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  26.22

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     631 steps. Energy=    -533.1137445       time=       1.58
 Minus side of path:                     627 steps. Energy=    -533.1184775       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1137445  8.7765         -524.3372905  8.7812         -533.1184775   2.462   1.723  94.898   1.128
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1125.5    
 decide> The unconnected minima in the chain and their distances are:
     5       10.40     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 1.3726 Dev= 1.12% S= 12.28 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.25

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     688 steps. Energy=    -535.7894876       time=       1.72
 Minus side of path:                     611 steps. Energy=    -533.1137445       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876  2.7043         -533.0852320 0.28512E-01     -533.1137445   6.577   5.995  10.246  10.443
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1810.6    
 decide> The unconnected minima in the chain and their distances are:
     6       12.19     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.4830 Dev= 1.45% S= 14.02 time= 0.75
 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= 100.87
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2251.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.40     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.3080 Dev= 2.88% S= 16.12 time= 37.78
 Following    2 images are candidates for TS:   10   19  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         71
 DNEB run yielded 2 true transition state(s) time=  15.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     785 steps. Energy=    -533.8398366       time=       2.23
 Minus side of path:                     591 steps. Energy=    -533.3981933       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.6430         -532.1968861  1.2013         -533.3981933  13.489  12.062   4.215  25.383
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     606 steps. Energy=    -535.7894876       time=       1.60
 Minus side of path:                     600 steps. Energy=    -535.5376447       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876 0.31584         -535.4736518 0.63993E-01     -535.5376447  11.496  11.377   6.420  16.666
        Known (#6)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3089.9    
 decide> The unconnected minima in the chain and their distances are:
     9       12.55     7     7       10.36     3 
 

 tryconnect> 105-iteration DNEB run for minima 7_U and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3618 Dev= 2.61% S= 14.70 time= 0.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.60

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     643 steps. Energy=    -533.8398366       time=       1.65
 Minus side of path:                     668 steps. Energy=    -539.6232379       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366 0.54844         -533.2913975  6.3318         -539.6232379  21.199  19.506   3.738  28.623
        Known (#7)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2059 Dev= 0.54% S= 10.75 time= 0.76
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     590 steps. Energy=    -530.3942167       time=       1.55
 Minus side of path:                     698 steps. Energy=    -533.0315202       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3942167 0.29361E-01     -530.3648557  2.6667         -533.0315202   6.584   6.126   9.500  11.263
        Known (#3)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1239.1    
 decide> The unconnected minima in the chain and their distances are:
     6       10.74    11 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.5239 Dev= 1.22% S= 12.66 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.63

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     663 steps. Energy=    -536.5531285       time=       1.79
 Minus side of path:                     599 steps. Energy=    -535.5376447       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5531285  1.0344         -535.5187726 0.18872E-01     -535.5376447   9.044   8.871   3.668  29.169
        *NEW* (Placed in 12)                                    Known (#9)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1195.8    
 decide> The unconnected minima in the chain and their distances are:
    12        9.14     8     7        7.56    11 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7103 Dev= 0.48% S= 9.45 time= 0.41
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     605 steps. Energy=    -536.5531285       time=       1.57
 Minus side of path:                     595 steps. Energy=    -533.3936027       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5531285  4.0446         -532.5085521 0.88505         -533.3936027   9.997   8.962   2.064  51.837
        Known (#12)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1398 Dev= 0.07% S= 7.76 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     658 steps. Energy=    -533.8398366       time=       1.80
 Minus side of path:                     630 steps. Energy=    -533.8398366       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.1869         -532.6529488  1.1869         -533.8398366   8.815   3.122  51.841   2.064
        Known (#7)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     878.69    
 decide> The unconnected minima in the chain and their distances are:
    13        2.39     8     7        7.56    11 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0561 Dev= 0.04% S= 2.43 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.04

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     521 steps. Energy=    -533.3981933       time=       1.31
 Minus side of path:                     521 steps. Energy=    -533.3936027       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3981933 0.10317E-01     -533.3878760 0.57267E-02     -533.3936027   2.425   2.390  18.603   5.752
        Known (#8)                                              Known (#13)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 595-iteration DNEB run for minima 7_F and 11_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 595 RMS= 0.0286 Dev= 14.97% S= 10.23 time= 20.69
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   5.44
 isnewts> transition state is the same as number       12 energy=     -532.6529488099
 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:                     688 steps. Energy=    -533.8398366       time=       1.85
 Minus side of path:                     629 steps. Energy=    -533.8398366       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.1869         -532.6529488  1.1869         -533.8398366   8.825   3.142  50.545   2.117
        Known (#7)                                              Known (#7)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     578 steps. Energy=    -533.0315202       time=       1.47
 Minus side of path:                     643 steps. Energy=    -533.8398366       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0315202 0.14425E-01     -533.0170956 0.82274         -533.8398366   7.373   7.306   6.491  16.484
        Known (#11)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -529.7361639  3.0882        -526.6480103  3.7462        -530.3942167  28.843  25.804   3.689  29.003
   9     -530.3942167 0.29361E-01    -530.3648557  2.6667        -533.0315202   6.584   6.126   9.500  11.263
  15     -533.0315202 0.14425E-01    -533.0170956 0.82274        -533.8398366   7.373   7.306   6.491  16.484
   6     -533.8398366  1.6430        -532.1968861  1.2013        -533.3981933  13.489  12.062   4.215  25.383
  13     -533.3981933 0.10317E-01    -533.3878760 0.57267E-02    -533.3936027   2.425   2.390  18.603   5.752
  11     -533.3936027 0.88505        -532.5085521  4.0446        -536.5531285   9.997   8.962   2.064  51.837
  10     -536.5531285  1.0344        -535.5187726 0.18872E-01    -535.5376447   9.044   8.871   3.668  29.169
   7     -535.5376447 0.63993E-01    -535.4736518 0.31584        -535.7894876  11.496  11.377   6.420  16.666
   5     -535.7894876  2.7043        -533.0852320 0.28512E-01    -533.1137445   6.577   5.995  10.246  10.443
   4     -533.1137445  8.7765        -524.3372905  8.7812        -533.1184775   2.462   1.723  94.898   1.128

 Number of TS in the path       =     10
 Number of cycles               =     11

 Elapsed time=                               364.28
 OPTIM> # of energy calls=                        194 time=           0.39 %=  0.1
 OPTIM> # of energy+gradient calls=             88603 time=         177.48 %= 48.7
 OPTIM> # of energy+gradient+Hessian calls=      1214 time=          68.41 %= 18.8
