
 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 10:39:05
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -535.5404266     RMS force=    0.8451572902E-06
 OPTIM> Final energy  =    -537.3080266     RMS force=    0.8805576997E-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=     4901.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.99     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.4516 Dev= 0.68% S= 22.37 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.58

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     609 steps. Energy=    -535.4953243       time=       1.55
 Minus side of path:                     673 steps. Energy=    -537.8519727       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243  3.4647         -532.0306162  5.8214         -537.8519727   9.535   6.277  13.402   7.984
        *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      3 steps with      2 missing connections, weight=     3858.6    
 decide> The unconnected minima in the chain and their distances are:
     2       13.14     4     3       11.67     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3348 Dev= 0.28% S= 13.69 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.82

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     635 steps. Energy=    -537.1759323       time=       1.66
 Minus side of path:                     695 steps. Energy=    -537.8519727       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1759323 0.48087         -536.6950651  1.1569         -537.8519727   9.995   7.937   4.333  24.696
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.2363 Dev= 2.38% S= 17.19 time= 0.56
 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=  21.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2985.0    
 decide> The unconnected minima in the chain and their distances are:
     2        9.73     5     5       12.73     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2707 Dev= 0.27% S= 10.05 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.46

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     645 steps. Energy=    -537.1272803       time=       1.64
 Minus side of path:                     605 steps. Energy=    -537.3080266       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1272803 0.37584         -536.7514403 0.55659         -537.3080266  13.559  12.592   4.018  26.628
        *NEW* (Placed in 6)                                     Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.6479 Dev= 1.35% S= 18.03 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.35

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     647 steps. Energy=    -538.1093457       time=       1.62
 Minus side of path:                     594 steps. Energy=    -535.6613286       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.1093457  5.8296         -532.2797391  3.3816         -535.6613286   9.459   6.269  13.273   8.062
        *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      6 steps with      3 missing connections, weight=     1513.0    
 decide> The unconnected minima in the chain and their distances are:
     6        3.64     5     3        2.94     8     8       11.29     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8473 Dev= 0.22% S= 4.17 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.43
 isnewts> transition state is the same as number        3 energy=     -536.7514402862
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     635 steps. Energy=    -537.1272803       time=       1.59
 Minus side of path:                     585 steps. Energy=    -537.3080266       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1272803 0.37584         -536.7514403 0.55659         -537.3080266  13.559  12.593   4.003  26.732
        Known (#6)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3972 Dev= 0.42% S= 3.61 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.66

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     593 steps. Energy=    -535.4953243       time=       1.46
 Minus side of path:                     563 steps. Energy=    -535.5295415       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243 0.58169         -534.9136368 0.61590         -535.5295415   8.418   8.315   7.177  14.909
        Known (#3)                                              *NEW* (Placed in 9)
 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      7.835261665    
 Double-ended search iterations= 105 RMS= 1.5804 Dev= 2.02% S= 16.62 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.11

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     617 steps. Energy=    -535.4953243       time=       1.54
 Minus side of path:                     597 steps. Energy=    -535.3330929       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4953243 0.17556         -535.3197644 0.13328E-01     -535.3330929   5.253   4.796  14.239   7.515
        Known (#3)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1228.4    
 decide> The unconnected minima in the chain and their distances are:
     6        3.64     5    10       10.42     1 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 6_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 280 RMS= 0.3511 Dev= 4.45% S= 5.03 time= 4.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.81

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     639 steps. Energy=    -537.1759323       time=       1.70
 Minus side of path:                     631 steps. Energy=    -537.3080266       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1759323  8.5437         -528.6322210  8.6758         -537.3080266  10.590   9.733   4.427  24.171
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.2345 Dev= 4.34% S= 16.14 time= 0.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.89

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     571 steps. Energy=    -535.5404266       time=       1.45
 Minus side of path:                     595 steps. Energy=    -535.4681083       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5404266  8.5096         -527.0308068  8.4373         -535.4681083   3.720   3.060  31.477   3.399
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     976.39    
 decide> The unconnected minima in the chain and their distances are:
    10        1.37    12    11        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0167 Dev= 0.00% S= 1.38 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.97

 checkpair> Energies of the minima in the pair     1   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 6.3597 Dev= 5.47% S= 14.50 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.65

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     662 steps. Energy=    -534.3859111       time=       1.64
 Minus side of path:                     635 steps. Energy=    -534.3909218       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3859111  2.7189         -531.6670167  2.7239         -534.3909218  16.385  10.164  15.436   6.932
        *NEW* (Placed in 13)                                    *NEW* (Placed in 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      6 steps with      2 missing connections, weight=     1116.4    
 decide> The unconnected minima in the chain and their distances are:
    10        1.37    12    12       10.36     1 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 12_U using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0344 Dev= 0.09% S= 1.38 time= 0.64
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     631 steps. Energy=    -535.4681083       time=       1.73
 Minus side of path:                     616 steps. Energy=    -536.1516895       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083 0.72487         -534.7432375  1.4085         -536.1516895  15.019  11.997   8.156  13.119
        Known (#12)                                             *NEW* (Placed in 15)
 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      9.523809524    
 Double-ended search iterations= 105 RMS= 2.0383 Dev= 3.12% S= 15.93 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.87

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     708 steps. Energy=    -535.4681083       time=       1.83
 Minus side of path:                     726 steps. Energy=    -535.5404266       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  5.1457         -530.3224192  5.2180         -535.5404266  26.026  10.586  13.240   8.082
        *NEW* (Placed in 16)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     36.343    
 decide> The unconnected minima in the chain and their distances are:
    10        1.37    12    16        3.06     1 
 

 tryconnect> 175-iteration DNEB run for minima 10_F and 12_U using 5 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0563 Dev= 0.18% S= 1.42 time= 1.77
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.04

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     552 steps. Energy=    -535.3330929       time=       1.37
 Minus side of path:                     581 steps. Energy=    -535.4681083       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3330929 0.86176E-04     -535.3330068 0.13510         -535.4681083   1.372   1.369  13.718   7.800
        Known (#10)                                             Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.0185 Dev= 0.85% S= 3.67 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.42

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     553 steps. Energy=    -534.2529723       time=       1.35
 Minus side of path:                     604 steps. Energy=    -535.4681083       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2529723 0.10972E-01     -534.2420007  1.2261         -535.4681083   7.519   7.391   7.607  14.065
        *NEW* (Placed in 17)                                    Known (#16)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     57.291    
 decide> The unconnected minima in the chain and their distances are:
    16        3.06     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 16_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.0573 Dev= 1.65% S= 4.34 time= 3.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.27

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     588 steps. Energy=    -535.4681083       time=       1.47
 Minus side of path:                     568 steps. Energy=    -535.5404266       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  8.4373         -527.0308068  8.5096         -535.5404266   3.720   3.060  31.486   3.398
        Known (#16)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -535.5404266  8.5096        -527.0308068  8.4373        -535.4681083   3.720   3.060  31.486   3.398
  12     -535.4681083  5.1457        -530.3224192  5.2180        -535.5404266  26.026  10.586  13.240   8.082
   9     -535.5404266  8.5096        -527.0308068  8.4373        -535.4681083   3.720   3.060  31.477   3.399
  13     -535.4681083 0.13510        -535.3330068 0.86177E-04    -535.3330929   1.372   1.369  13.718   7.800
   7     -535.3330929 0.13328E-01    -535.3197644 0.17556        -535.4953243   5.253   4.796  14.239   7.515
   1     -535.4953243  3.4647        -532.0306162  5.8214        -537.8519727   9.535   6.277  13.402   7.984
   2     -537.8519727  1.1569        -536.6950651 0.48087        -537.1759323   9.995   7.937   4.333  24.696
   8     -537.1759323  8.5437        -528.6322210  8.6758        -537.3080266  10.590   9.733   4.427  24.171

 Number of TS in the path       =      8
 Number of cycles               =      9

 Elapsed time=                               187.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             39735 time=          80.11 %= 42.8
 OPTIM> # of energy+gradient+Hessian calls=      1161 time=          64.10 %= 34.2
