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

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

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

| Run on 05/24/2012 at 11:56:00
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -535.4681083     RMS force=    0.9839018966E-06
 OPTIM> Final energy  =    -532.6546391     RMS force=    0.9672851490E-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=     2463.3    
 decide> The unconnected minima in the chain and their distances are:
     2       13.51     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5165 Dev= 0.67% S= 19.33 time= 1.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.26

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     691 steps. Energy=    -535.4681083       time=       1.73
 Minus side of path:                     612 steps. Energy=    -532.8463297       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  2.7245         -532.7435834 0.10275         -532.8463297   7.804   6.479   8.051  13.289
        *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=     1323.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.04     4     3        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2667 Dev= 0.11% S= 7.15 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.93

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     570 steps. Energy=    -532.6546391       time=       1.39
 Minus side of path:                     676 steps. Energy=    -532.8463297       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6546391 0.18361         -532.4710308 0.37530         -532.8463297   7.583   7.045   6.592  16.231
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.9097 Dev= 0.87% S= 15.47 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   8.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     625 steps. Energy=    -534.3909218       time=       1.60
 Minus side of path:                     694 steps. Energy=    -535.4681083       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3909218 0.31156         -534.0793581  1.3888         -535.4681083  16.632  15.100   6.869  15.578
        *NEW* (Placed in 5)                                     Known (#3)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1651.6    
 decide> The unconnected minima in the chain and their distances are:
     4       11.82     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5199 Dev= 0.83% S= 17.33 time= 0.69
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.77

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     590 steps. Energy=    -532.9691188       time=       1.44
 Minus side of path:                     690 steps. Energy=    -535.4681083       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.15998         -532.8091344  2.6590         -535.4681083   7.183   6.253   8.166  13.103
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1017.0    
 decide> The unconnected minima in the chain and their distances are:
     4       10.06     6 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 6_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.6905 Dev= 1.32% S= 16.36 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.24

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     659 steps. Energy=    -531.8440144       time=       1.63
 Minus side of path:                     659 steps. Energy=    -531.8494768       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8440144  2.7338         -529.1102367  2.7392         -531.8494768  16.513  10.165  15.430   6.935
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1598.5    
 decide> The unconnected minima in the chain and their distances are:
     3       11.69     6 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 6_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6612 Dev= 0.97% S= 17.16 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.04

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     687 steps. Energy=    -535.4681083       time=       1.73
 Minus side of path:                     576 steps. Energy=    -532.9691188       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  2.6590         -532.8091344 0.15998         -532.9691188   7.183   6.253   8.155  13.121
        Known (#3)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     974.19    
 decide> The unconnected minima in the chain and their distances are:
     9        9.91     6 
 

 checkpair> Energies of the minima in the pair     6    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_S and 9_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3863 Dev= 1.32% S= 15.64 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        170
 DNEB run yielded 1 true transition state(s) time=  22.48

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     641 steps. Energy=    -534.2701317       time=       1.63
 Minus side of path:                     551 steps. Energy=    -533.3399551       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2701317 0.93200         -533.3381353 0.18199E-02     -533.3399551  11.884  11.815   4.575  23.387
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1598.5    
 decide> The unconnected minima in the chain and their distances are:
     9       11.69     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1363 Dev= 0.92% S= 17.13 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.20
 isnewts> transition state is the same as number        4 energy=     -532.8091343608
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     695 steps. Energy=    -535.4681083       time=       1.81
 Minus side of path:                     586 steps. Energy=    -532.9691188       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  2.6590         -532.8091344 0.15998         -532.9691188   7.183   6.253   8.143  13.139
        Known (#1)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1817.6    
 decide> The unconnected minima in the chain and their distances are:
     2       12.20     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6336 Dev= 0.45% S= 17.61 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.34

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     689 steps. Energy=    -532.8463297       time=       1.74
 Minus side of path:                     587 steps. Energy=    -532.6546391       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.37530         -532.4710308 0.18361         -532.6546391   7.583   7.045   6.595  16.224
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     979.03    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91    12    12        1.69     6 
 

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.1421 Dev= 1.33% S= 15.46 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  10.11

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     731 steps. Energy=    -534.2701317       time=       1.90
 Minus side of path:                     617 steps. Energy=    -533.4730725       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2701317  3.8516         -530.4185570  3.0545         -533.4730725  18.317  10.585  13.358   8.010
        Known (#10)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0175 Dev= 0.02% S= 1.70 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.24

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     567 steps. Energy=    -532.8463297       time=       1.37
 Minus side of path:                     544 steps. Energy=    -532.9691188       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.14316E-02     -532.8448981 0.12422         -532.9691188   1.705   1.695  14.265   7.501
        Known (#12)                                             Known (#6)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     974.34    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    13 
 

 checkpair> Energies of the minima in the pair     2   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3372 Dev= 0.82% S= 15.36 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     684 steps. Energy=    -532.7831742       time=       1.72
 Minus side of path:                     666 steps. Energy=    -532.6546391       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7831742  5.9058         -526.8773602  5.7773         -532.6546391  22.520  10.557  13.302   8.044
        *NEW* (Placed in 15)                                    Known (#13)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     32.469    
 decide> The unconnected minima in the chain and their distances are:
     2        3.19    15 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7145 Dev= 0.47% S= 3.83 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.36

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     619 steps. Energy=    -532.8527831       time=       1.53
 Minus side of path:                     624 steps. Energy=    -532.7831742       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8527831 0.38325         -532.4695359 0.31364         -532.7831742   9.911   8.756   5.344  20.021
        *NEW* (Placed in 16)                                    Known (#15)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     64.939    
 decide> The unconnected minima in the chain and their distances are:
     2        3.19    15 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 15_S using 7 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0819 Dev= 1.35% S= 4.64 time= 3.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   2.01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     622 steps. Energy=    -532.6546391       time=       1.52
 Minus side of path:                     579 steps. Energy=    -532.7831742       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6546391  8.3744         -524.2802540  8.5029         -532.7831742   3.596   3.191  41.302   2.591
        Known (#2)                                              Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -535.4681083  2.6590        -532.8091344 0.15998        -532.9691188   7.183   6.253   8.166  13.103
  11     -532.9691188 0.12422        -532.8448981 0.14316E-02    -532.8463297   1.705   1.695  14.265   7.501
   9     -532.8463297 0.37530        -532.4710308 0.18361        -532.6546391   7.583   7.045   6.595  16.224
  12     -532.6546391  5.7773        -526.8773602  5.9058        -532.7831742  22.520  10.557  13.302   8.044
  14     -532.7831742  8.5029        -524.2802540  8.3744        -532.6546391   3.596   3.191  41.302   2.591

 Number of TS in the path       =      5
 Number of cycles               =     12

 Elapsed time=                               157.80
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             34027 time=          69.91 %= 44.3
 OPTIM> # of energy+gradient+Hessian calls=       905 time=          48.93 %= 31.0
