
 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 09:58:57
  [-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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -533.8533828     RMS force=    0.8614631591E-06
 OPTIM> Final energy  =    -535.4476289     RMS force=    0.9184127422E-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=     13623.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.88     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= 1.5991 Dev= 1.26% S= 31.56 time= 3.55
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):        113
 DNEB run yielded 2 true transition state(s) time=  16.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1028 steps. Energy=    -535.3856662       time=       2.90
 Minus side of path:                     599 steps. Energy=    -533.8533828       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3856662  2.4640         -532.9216254 0.93176         -533.8533828  21.728  18.647   2.221  48.168
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     606 steps. Energy=    -532.4614385       time=       1.49
 Minus side of path:                     585 steps. Energy=    -532.4239324       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4614385 0.37806E-01     -532.4236322 0.30026E-03     -532.4239324   5.013   5.003   3.528  30.329
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     14026.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.12     3 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 3_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.2063 Dev= 1.37% S= 30.89 time= 3.54
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.79
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     24018.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.09     5     4       18.43     3 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0720 Dev= 0.20% S= 27.55 time= 3.55
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.99

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     640 steps. Energy=    -532.4239324       time=       1.60
 Minus side of path:                     844 steps. Energy=    -535.1437110       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4239324 0.74533         -531.6785999  3.4651         -535.1437110  26.024  23.817   2.016  53.069
        Known (#5)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4836 Dev= 1.21% S= 23.43 time= 1.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.22

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     601 steps. Energy=    -534.9893465       time=       1.48
 Minus side of path:                     650 steps. Energy=    -536.3077062       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9893465 0.69597E-01     -534.9197499  1.3880         -536.3077062   9.859   9.623   1.981  54.003
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     6236.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.04     6     6       15.41     7     8       12.25     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4510 Dev= 0.25% S= 9.17 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.94

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     600 steps. Energy=    -536.3844599       time=       1.49
 Minus side of path:                     572 steps. Energy=    -535.4476289       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.3844599  1.4143         -534.9701395 0.47749         -535.4476289   6.973   6.290   2.891  37.015
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 6_U and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2507 Dev= 0.79% S= 16.84 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   9.41

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     627 steps. Energy=    -532.6956892       time=       1.58
 Minus side of path:                     744 steps. Energy=    -536.3227998       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6956892 0.25182         -532.4438644  3.8789         -536.3227998  19.107  16.605   2.745  38.982
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7037 Dev= 0.78% S= 17.18 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  11.00

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     623 steps. Energy=    -534.8856454       time=       1.54
 Minus side of path:                     647 steps. Energy=    -533.5817879       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8856454  2.0277         -532.8579907 0.72380         -533.5817879   8.889   6.760   4.548  23.525
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     3102.5    
 decide> The unconnected minima in the chain and their distances are:
     9        2.31    11    10        9.94     7     8        8.50    13    12       11.43     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.2915 Dev= 0.72% S= 2.81 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.43

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     603 steps. Energy=    -536.3844599       time=       1.50
 Minus side of path:                     594 steps. Energy=    -536.3227998       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.3844599  8.4794         -527.9050843  8.4177         -536.3227998   2.830   2.307  69.468   1.540
        Known (#9)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1892 Dev= 0.12% S= 10.05 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     719 steps. Energy=    -534.9893465       time=       1.84
 Minus side of path:                     605 steps. Energy=    -532.6956892       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9893465  2.6338         -532.3555360 0.34015         -532.6956892  11.203   9.943   2.381  44.942
        Known (#7)                                              Known (#10)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0122 Dev= 0.35% S= 11.25 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     731 steps. Energy=    -533.5817879       time=       1.87
 Minus side of path:                     707 steps. Energy=    -536.6420726       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5817879 0.56831         -533.0134782  3.6286         -536.6420726  11.711   8.174  14.609   7.324
        Known (#13)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6062 Dev= 0.37% S= 17.60 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   8.90

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     633 steps. Energy=    -534.3921767       time=       1.57
 Minus side of path:                     663 steps. Energy=    -533.2237188       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3921767  2.0156         -532.3766069 0.84711         -533.2237188   8.384   6.512   5.700  18.773
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     1182.7    
 decide> The unconnected minima in the chain and their distances are:
     8        2.11    14    13       10.05    16    15        5.39     1 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0600 Dev= 0.03% S= 2.12 time= 0.35
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     646 steps. Energy=    -537.3465525       time=       1.62
 Minus side of path:                     619 steps. Energy=    -536.6420726       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3465525 0.80849         -536.5380648 0.10401         -536.6420726   6.619   5.662  25.583   4.182
        *NEW* (Placed in 17)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 13_U and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4005 Dev= 1.98% S= 15.70 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.91

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     691 steps. Energy=    -533.2237188       time=       1.75
 Minus side of path:                     651 steps. Energy=    -533.5817879       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2237188  3.0910         -530.1327341  3.4491         -533.5817879  15.808  10.145  15.491   6.907
        Known (#16)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3950 Dev= 1.24% S= 6.38 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.00

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     597 steps. Energy=    -534.3529802       time=       1.48
 Minus side of path:                     596 steps. Energy=    -534.3921767       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3529802 0.56786E-01     -534.2961940 0.95983E-01     -534.3921767   1.915   1.903   6.619  16.166
        *NEW* (Placed in 18)                                    Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     179.12    
 decide> The unconnected minima in the chain and their distances are:
     8        2.11    14    18        5.43     1 
 

 tryconnect> 140-iteration DNEB run for minima 8_F and 14_U using 4 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0243 Dev= 0.26% S= 2.18 time= 1.20
 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=   2.11

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     571 steps. Energy=    -536.3077062       time=       1.41
 Minus side of path:                     600 steps. Energy=    -536.6420726       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.3077062 0.20530E-02     -536.3056532 0.33642         -536.6420726   2.122   2.115   4.673  22.895
        Known (#8)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.7651 Dev= 1.87% S= 6.60 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     653 steps. Energy=    -535.1232841       time=       1.65
 Minus side of path:                     622 steps. Energy=    -534.3529802       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1232841 0.81952         -534.3037597 0.49220E-01     -534.3529802   6.097   5.355  28.243   3.789
        *NEW* (Placed in 19)                                    Known (#18)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     313.38    
 decide> The unconnected minima in the chain and their distances are:
    15        5.39     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 15_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0060 Dev= 0.91% S= 7.22 time= 10.25
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   1.99

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     592 steps. Energy=    -533.8533828       time=       1.46
 Minus side of path:                     681 steps. Energy=    -534.3529802       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8533828 0.28802E-01     -533.8245806 0.52840         -534.3529802   5.950   5.438  29.686   3.604
        Known (#1)                                              Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -533.8533828 0.28802E-01    -533.8245806 0.52840        -534.3529802   5.950   5.438  29.686   3.604
  14     -534.3529802 0.56786E-01    -534.2961940 0.95983E-01    -534.3921767   1.915   1.903   6.619  16.166
  11     -534.3921767  2.0156        -532.3766069 0.84711        -533.2237188   8.384   6.512   5.700  18.773
  13     -533.2237188  3.0910        -530.1327341  3.4491        -533.5817879  15.808  10.145  15.491   6.907
  10     -533.5817879 0.56831        -533.0134782  3.6286        -536.6420726  11.711   8.174  14.609   7.324
  15     -536.6420726 0.33642        -536.3056532 0.20530E-02    -536.3077062   2.122   2.115   4.673  22.895
   4     -536.3077062  1.3880        -534.9197499 0.69597E-01    -534.9893465   9.859   9.623   1.981  54.003
   9     -534.9893465  2.6338        -532.3555360 0.34015        -532.6956892  11.203   9.943   2.381  44.942
   6     -532.6956892 0.25182        -532.4438644  3.8789        -536.3227998  19.107  16.605   2.745  38.982
   8     -536.3227998  8.4177        -527.9050843  8.4794        -536.3844599   2.830   2.307  69.468   1.540
   5     -536.3844599  1.4143        -534.9701395 0.47749        -535.4476289   6.973   6.290   2.891  37.015

 Number of TS in the path       =     11
 Number of cycles               =      8

 Elapsed time=                               209.71
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             50129 time=         100.44 %= 47.9
 OPTIM> # of energy+gradient+Hessian calls=      1141 time=          62.09 %= 29.6
