
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/28/2012 at 09:34:28
  [-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=    -536.0612520     RMS force=    0.8034425853E-06
 OPTIM> Final energy  =    -534.6108661     RMS force=    0.9547585235E-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=     1886.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.36     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7057 Dev= 0.47% S= 18.27 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.32

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     644 steps. Energy=    -535.2997683       time=       1.57
 Minus side of path:                     655 steps. Energy=    -535.2950238       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7216         -532.5781963  2.7168         -535.2950238  16.391  10.167  15.436   6.932
        *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=     3772.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.2949 Dev= 2.12% S= 22.76 time= 37.23
 Following    2 images are candidates for TS:    7   10  
 Converged to TS (number of iterations):         71
 Converged to TS (number of iterations):         77
 DNEB run yielded 2 true transition state(s) time=  15.12
 isnewts> transition state is the same as number        1 energy=     -532.5781962559
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     649 steps. Energy=    -535.2997683       time=       1.58
 Minus side of path:                     640 steps. Energy=    -535.2950238       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7108         -532.5889684  2.7061         -535.2950238  16.862  10.181  15.566   6.874
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     648 steps. Energy=    -535.2950238       time=       1.58
 Minus side of path:                     633 steps. Energy=    -535.2997683       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2950238  2.7168         -532.5781963  2.7216         -535.2997683  16.395  10.182  15.353   6.970
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     6359.7    
 decide> The unconnected minima in the chain and their distances are:
     2       14.47     3     4        1.73     5     5       14.93     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1474 Dev= 0.30% S= 15.92 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.25

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     595 steps. Energy=    -534.3651038       time=       1.43
 Minus side of path:                     634 steps. Energy=    -535.3086586       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3651038 0.90517E-02     -534.3560521 0.95261         -535.3086586   5.374   5.287   4.281  24.992
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.9919 Dev= 1.86% S= 2.25 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.30

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     612 steps. Energy=    -535.2950238       time=       1.48
 Minus side of path:                     593 steps. Energy=    -535.2997683       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2950238  8.7748         -526.5202212  8.7795         -535.2997683   2.464   1.727  94.765   1.129
        Known (#4)                                              Known (#5)
 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= 0.0939 Dev= 0.05% S= 15.29 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     597 steps. Energy=    -535.0276278       time=       1.43
 Minus side of path:                     606 steps. Energy=    -535.2997683       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.79105E-01     -534.9485230 0.35125         -535.2997683  12.227  12.088   6.432  16.636
        *NEW* (Placed in 9)                                     Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1357.5    
 decide> The unconnected minima in the chain and their distances are:
     2        5.99     8     8       10.46     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3037 Dev= 0.13% S= 6.87 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     645 steps. Energy=    -535.3086586       time=       1.58
 Minus side of path:                     628 steps. Energy=    -534.6108661       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3086586 0.84884         -534.4598233 0.15104         -534.6108661   7.079   5.992  26.828   3.988
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4949 Dev= 0.99% S= 16.07 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.88
 isnewts> transition state is the same as number        1 energy=     -532.5781962559
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1446.5    
 decide> The unconnected minima in the chain and their distances are:
     7       10.23     9     9        7.22     1 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4712 Dev= 0.46% S= 16.21 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     596 steps. Energy=    -535.0276278       time=       1.43
 Minus side of path:                     642 steps. Energy=    -536.0612520       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.84725E-02     -535.0191553  1.0421         -536.0612520   7.312   7.216   3.389  31.576
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1009 Dev= 0.04% S= 7.26 time= 0.38
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.52
 isnewts> transition state is the same as number        6 energy=     -534.9485230156
 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:                     604 steps. Energy=    -535.0276278       time=       1.46
 Minus side of path:                     615 steps. Energy=    -535.2997683       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.79105E-01     -534.9485230 0.35125         -535.2997683  12.227  12.089   6.426  16.650
        Known (#9)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     990.33    
 decide> The unconnected minima in the chain and their distances are:
     7        2.53    10    11        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0802 Dev= 0.39% S= 2.60 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     594 steps. Energy=    -534.3651038       time=       1.43
 Minus side of path:                     601 steps. Energy=    -535.0276278       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3651038 0.10141E-01     -534.3549631 0.67266         -535.0276278   2.604   2.530  34.978   3.059
        Known (#7)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 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_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0918 Dev= 1.23% S= 15.46 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   8.13

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     658 steps. Energy=    -535.2997683       time=       1.62
 Minus side of path:                     656 steps. Energy=    -535.2950238       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2997683  2.7108         -532.5889684  2.7061         -535.2950238  16.861  10.174  15.594   6.862
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1692.7    
 decide> The unconnected minima in the chain and their distances are:
    10       11.92     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.4895 Dev= 0.72% S= 16.07 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.20
 isnewts> transition state is the same as number        1 energy=     -532.5781962559
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1725.6    
 decide> The unconnected minima in the chain and their distances are:
    10        9.91     9     9        7.22     1 
 

 checkpair> Energies of the minima in the pair     9   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7565 Dev= 0.34% S= 15.35 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.25

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     643 steps. Energy=    -536.0612520       time=       1.57
 Minus side of path:                     599 steps. Energy=    -535.0276278       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0612520  1.0421         -535.0191553 0.84725E-02     -535.0276278   7.312   7.216   3.388  31.586
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        2 minima        9       1 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1406.2    
 decide> The unconnected minima in the chain and their distances are:
     8       11.20     9 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8280 Dev= 1.28% S= 15.99 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   7.33

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     654 steps. Energy=    -535.2950238       time=       1.61
 Minus side of path:                     649 steps. Energy=    -535.2997683       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2950238  2.7168         -532.5781963  2.7216         -535.2997683  16.391  10.166  15.441   6.930
        Known (#6)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1692.7    
 decide> The unconnected minima in the chain and their distances are:
    11       11.92     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 6.0471 Dev= 0.84% S= 16.04 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.10
 isnewts> transition state is the same as number       13 energy=     -532.5781962559
 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:                     636 steps. Energy=    -535.2950238       time=       1.55
 Minus side of path:                     645 steps. Energy=    -535.2997683       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2950238  2.7168         -532.5781963  2.7216         -535.2997683  16.395  10.180  15.362   6.965
        Known (#6)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1765.3    
 decide> The unconnected minima in the chain and their distances are:
    10       12.09     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0726 Dev= 0.08% S= 12.21 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.79

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     606 steps. Energy=    -535.0276278       time=       1.46
 Minus side of path:                     615 steps. Energy=    -535.2997683       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0276278 0.79105E-01     -534.9485230 0.35125         -535.2997683  12.227  12.089   6.430  16.640
        Known (#10)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -536.0612520  1.0421        -535.0191553 0.84725E-02    -535.0276278   7.312   7.216   3.388  31.586
   6     -535.0276278 0.79105E-01    -534.9485230 0.35125        -535.2997683  12.227  12.088   6.432  16.636
   5     -535.2997683  8.7795        -526.5202212  8.7748        -535.2950238   2.464   1.727  94.765   1.129
   1     -535.2950238  2.7168        -532.5781963  2.7216        -535.2997683  16.391  10.167  15.436   6.932
  15     -535.2997683 0.35125        -534.9485230 0.79105E-01    -535.0276278  12.227  12.089   6.430  16.640
  10     -535.0276278 0.67266        -534.3549631 0.10141E-01    -534.3651038   2.604   2.530  34.978   3.059
   4     -534.3651038 0.90517E-02    -534.3560521 0.95261        -535.3086586   5.374   5.287   4.281  24.992
   7     -535.3086586 0.84884        -534.4598233 0.15104        -534.6108661   7.079   5.992  26.828   3.988

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

 Elapsed time=                               191.42
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             54192 time=         107.08 %= 55.9
 OPTIM> # of energy+gradient+Hessian calls=       896 time=          48.04 %= 25.1
