
 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 09:38:49
  [-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=    -535.3086586     RMS force=    0.8735114504E-06
 OPTIM> Final energy  =    -533.4673939     RMS force=    0.9458580542E-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=     4306.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.27     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 2.5464 Dev= 1.61% S= 21.82 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   8.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     648 steps. Energy=    -535.2622483       time=       1.60
 Minus side of path:                     662 steps. Energy=    -535.2658200       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2622483  2.7068         -532.5554226  2.7104         -535.2658200  16.882  10.177  15.584   6.866
        *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=     8612.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.27     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.3576 Dev= 4.35% S= 26.48 time= 36.67
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.97

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     636 steps. Energy=    -535.2658200       time=       1.80
 Minus side of path:                     657 steps. Energy=    -535.2622483       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2658200  2.7220         -532.5438554  2.7184         -535.2622483  16.407  10.164  15.450   6.925
        *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      4 steps with      3 missing connections, weight=     9113.7    
 decide> The unconnected minima in the chain and their distances are:
     2       18.40     4     3        1.72     5     5       14.23     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.5684 Dev= 0.12% S= 19.71 time= 1.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.00

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     625 steps. Energy=    -533.4673939       time=       1.61
 Minus side of path:                     667 steps. Energy=    -535.3832044       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4673939 0.90566         -532.5617321  2.8215         -535.3832044  14.225  12.010  12.901   8.294
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1338 Dev= 1.61% S= 2.33 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.60

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     607 steps. Energy=    -535.2658200       time=       1.60
 Minus side of path:                     602 steps. Energy=    -535.2622483       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2658200  8.7787         -526.4871635  8.7751         -535.2622483   2.463   1.726  94.834   1.128
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0962 Dev= 0.15% S= 14.60 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.09

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     634 steps. Energy=    -536.0612520       time=       1.63
 Minus side of path:                     585 steps. Energy=    -535.3086586       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520 0.75544         -535.3058159 0.28427E-02     -535.3086586   3.538   3.461  15.646   6.839
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1174.3    
 decide> The unconnected minima in the chain and their distances are:
     7       10.55     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.7370 Dev= 3.23% S= 16.08 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   7.03

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     651 steps. Energy=    -534.6554246       time=       1.69
 Minus side of path:                     642 steps. Energy=    -534.6602949       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6554246  2.7148         -531.9406270  2.7197         -534.6602949  16.408  10.164  15.453   6.924
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1368.0    
 decide> The unconnected minima in the chain and their distances are:
     7       11.10     8 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.8282 Dev= 2.22% S= 16.11 time= 0.61
 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 7 ...
 Plus  side of path:                     639 steps. Energy=    -536.0967470       time=       1.64
 Minus side of path:                     597 steps. Energy=    -535.3832044       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0967470 0.72272         -535.3740256 0.91788E-02     -535.3832044   3.616   3.511  16.025   6.677
        *NEW* (Placed in 11)                                    Known (#7)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1156.8    
 decide> The unconnected minima in the chain and their distances are:
    11       10.50     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.9794 Dev= 4.41% S= 16.07 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.48

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     578 steps. Energy=    -535.0133360       time=       1.43
 Minus side of path:                     621 steps. Energy=    -535.2950238       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0133360 0.61043E-01     -534.9522932 0.34273         -535.2950238  11.488  11.374   6.282  17.033
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1324.8    
 decide> The unconnected minima in the chain and their distances are:
    11       10.98     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.9105 Dev= 1.94% S= 16.00 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.14
 isnewts> transition state is the same as number        5 energy=     -535.3058158826
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     646 steps. Energy=    -536.0612520       time=       1.64
 Minus side of path:                     559 steps. Energy=    -535.3086586       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520 0.75544         -535.3058159 0.28427E-02     -535.3086586   3.538   3.461  15.645   6.839
        Known (#8)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1968.6    
 decide> The unconnected minima in the chain and their distances are:
     7       12.06    12    12        6.00     1 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.7038 Dev= 1.58% S= 16.34 time= 0.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     715 steps. Energy=    -536.0967470       time=       1.91
 Minus side of path:                     645 steps. Energy=    -534.9998742       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0967470  4.8752         -531.2215152  3.7784         -534.9998742  20.659  12.372   9.242  11.578
        Known (#11)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3474 Dev= 0.00% S= 6.46 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.48

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     574 steps. Energy=    -535.2576938       time=       1.42
 Minus side of path:                     707 steps. Energy=    -535.9886668       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2576938 0.35419         -534.9035013  1.0852         -535.9886668  13.872  13.226   3.746  28.564
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     358.55    
 decide> The unconnected minima in the chain and their distances are:
    14        7.10     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2803 Dev= 0.12% S= 7.57 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.92

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     736 steps. Energy=    -536.0348158       time=       1.94
 Minus side of path:                     623 steps. Energy=    -535.5053530       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0348158  1.0568         -534.9780294 0.52732         -535.5053530  14.640  13.519   4.338  24.664
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     486.73    
 decide> The unconnected minima in the chain and their distances are:
    14        3.81    12    12        6.00     1 
 

 tryconnect> 70-iteration DNEB run for minima 12_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1141 Dev= 0.26% S= 4.02 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     621 steps. Energy=    -535.0133360       time=       1.57
 Minus side of path:                     632 steps. Energy=    -534.9998742       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0133360 0.91103E-01     -534.9222329 0.77641E-01     -534.9998742   4.131   3.808  29.121   3.674
        Known (#12)                                             Known (#14)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 1_S and 12_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 455 RMS= 0.0459 Dev= 4.45% S= 8.61 time= 12.01
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=   4.68
 isnewts> transition state is the same as number        5 energy=     -535.3058158822
 tryconnect> Will not repeat search for TS      1 same as TS      5

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     605 steps. Energy=    -535.9886668       time=       1.49
 Minus side of path:                     619 steps. Energy=    -536.0612520       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9886668  8.4525         -527.5362108  8.5250         -536.0612520   3.573   3.085  45.072   2.374
        Known (#16)                                             Known (#8)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     442.06    
 decide> The unconnected minima in the chain and their distances are:
    12        7.62     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.0020 Dev= 0.14% S= 8.08 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.97

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     602 steps. Energy=    -535.0133360       time=       1.47
 Minus side of path:                     670 steps. Energy=    -535.9886668       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0133360 0.22266E-01     -534.9910698 0.99760         -535.9886668   8.250   8.095   3.958  27.033
        Known (#12)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -535.3086586 0.28427E-02    -535.3058159 0.75544        -536.0612520   3.538   3.461  15.646   6.839
  14     -536.0612520  8.5250        -527.5362108  8.4525        -535.9886668   3.573   3.085  45.072   2.374
  15     -535.9886668 0.99760        -534.9910698 0.22266E-01    -535.0133360   8.250   8.095   3.958  27.033
  13     -535.0133360 0.91103E-01    -534.9222329 0.77641E-01    -534.9998742   4.131   3.808  29.121   3.674
  10     -534.9998742  3.7784        -531.2215152  4.8752        -536.0967470  20.659  12.372   9.242  11.578
   7     -536.0967470 0.72272        -535.3740256 0.91788E-02    -535.3832044   3.616   3.511  16.025   6.677
   3     -535.3832044  2.8215        -532.5617321 0.90566        -533.4673939  14.225  12.010  12.901   8.294

 Number of TS in the path       =      7
 Number of cycles               =     11

 Elapsed time=                               198.44
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             59175 time=         118.34 %= 59.6
 OPTIM> # of energy+gradient+Hessian calls=       790 time=          43.71 %= 22.0
