
 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 05/27/2012 at 22:16:00
  [-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> Constraint potential parameters read from file congeom.dat
 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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=    -534.4062707     RMS force=    0.9847252869E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      98.86406197    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3486.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.06     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    81
 intlbfgs> Backtracking      2 steps, current active atoms=   102
 intlbfgs> Backtracking      3 steps, current active atoms=   107
 intlbfgs> Backtracking      4 steps, current active atoms=   107
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      8 steps, current active atoms=   107
 intlbfgs> Backtracking      9 steps, current active atoms=   107
 intlbfgs> Backtracking     10 steps, current active atoms=   107
 intlbfgs> Backtracking     11 steps, current active atoms=   107
 intlbfgs> switch on true potential at step   3906 fraction=    0.990000 images=     3 time=       1.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   3931 steps, energy/image=    -447.7178298     RMS=14.20527512     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   24.56     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2339 Dev= 1.64% S= 25.23 time= 3.51
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         82
 DNEB run yielded 2 true transition state(s) time=  12.58

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     636 steps. Energy=    -534.4062707       time=       1.56
 Minus side of path:                     603 steps. Energy=    -535.4681083       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4062707  4.9662         -529.4400803  6.0280         -535.4681083  11.748  10.172   3.576  29.922
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     665 steps. Energy=    -534.3461537       time=       1.66
 Minus side of path:                     651 steps. Energy=    -534.3415870       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3461537  2.7155         -531.6306695  2.7109         -534.3415870  16.839  10.184  15.501   6.903
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2514.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.51     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    638 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    663 steps, energy/image=    -266.5198018     RMS=20.56865746     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   23.83     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2218 Dev= 0.70% S= 23.48 time= 3.50
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time=  10.72

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     609 steps. Energy=    -532.8463297       time=       1.47
 Minus side of path:                     689 steps. Energy=    -535.4681083       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8463297 0.10275         -532.7435834  2.7245         -535.4681083   7.804   6.479   8.048  13.295
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     661 steps. Energy=    -534.3461537       time=       1.62
 Minus side of path:                     650 steps. Energy=    -534.3415870       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3461537  2.7155         -531.6306695  2.7109         -534.3415870  16.840  10.182  15.517   6.896
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1356.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.04     6     7        9.91     3 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -525.6591495     RMS=2.981118649     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   14.19     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.0652 Dev= 0.64% S= 7.16 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     563 steps. Energy=    -532.6546391       time=       1.36
 Minus side of path:                     673 steps. Energy=    -532.8463297       time=       1.67

         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  16.232
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 checkpair> Energies of the minima in the pair     3    7 are the same - checking distance ...

 tryconnect> Interpolation for minima 3_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    98
 intlbfgs> switch on true potential at step    864 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    889 steps, energy/image=    -183.5075241     RMS=152.4657610     images=   2
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   19.87     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.3064 Dev= 1.11% S= 17.54 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.54

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     663 steps. Energy=    -534.3859111       time=       1.62
 Minus side of path:                     653 steps. Energy=    -534.3909218       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3859111  2.7189         -531.6670167  2.7239         -534.3909218  16.384  10.162  15.449   6.926
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1692.5    
 decide> The unconnected minima in the chain and their distances are:
     6       11.82     3 
 

 tryconnect> Interpolation for minima 3_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    624 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    649 steps, energy/image=    -368.5409271     RMS=36.17515449     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   21.68     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.3486 Dev= 1.99% S= 20.09 time= 2.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.38

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     699 steps. Energy=    -535.4681083       time=       1.75
 Minus side of path:                     721 steps. Energy=    -535.5404266       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  5.1457         -530.3224192  5.2180         -535.5404266  26.025  10.586  13.236   8.084
        Known (#3)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     28.732    
 decide> The unconnected minima in the chain and their distances are:
     7        3.06    12 
 

 tryconnect> Interpolation for minima 7_F and 12_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -529.9394212     RMS=.3506882977     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   3.975     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5177 Dev= 0.68% S= 3.76 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     637 steps. Energy=    -535.5404266       time=       1.57
 Minus side of path:                     604 steps. Energy=    -535.5989304       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5404266 0.77489         -534.7655356 0.83339         -535.5989304  14.082  12.620   4.254  25.154
        Known (#12)                                             *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    12   25 from     0.44864E-01 to     0.45275E-01 ref=     2.5630    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11777E-01 to     0.12427E-01 ref=     2.0182    
 checkperc> Increasing con cutoff atoms    22   26 from     0.19109E-01 to     0.20277E-01 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    23   26 from     0.42667E-01 to     0.44350E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    27   30 from     0.10793     to     0.11348     ref=     2.4201    
 checkperc> Increasing con cutoff atoms    28   30 from     0.13205E-02 to     0.17106E-02 ref=     1.0901    
 checkperc> Increasing con cutoff atoms    28   31 from     0.40973E-02 to     0.44000E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    28   34 from     0.62004E-02 to     0.63243E-02 ref=     3.3733    
 checkperc> Increasing con cutoff atoms    29   30 from     0.71871E-02 to     0.83853E-02 ref=     1.7586    
 checkperc> Increasing con cutoff atoms    94   98 from     0.25026E-02 to     0.26511E-02 ref=     2.4438    
 checkperc> Increasing con cutoff atoms    94   99 from     0.75650E-02 to     0.88852E-02 ref=     3.6872    
 checkperc> Increasing con cutoff atoms    95   99 from     0.10642E-01 to     0.10741E-01 ref=     4.5638    
 checkperc> Increasing con cutoff atoms    96   98 from     0.15124E-02 to     0.15654E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96   99 from     0.97173E-02 to     0.97707E-02 ref=     2.4048    
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     57.463    
 decide> The unconnected minima in the chain and their distances are:
     7        3.06    12 
 

 tryconnect> Interpolation for minima 7_F and 12_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -529.3832525     RMS=2.173364884     images=  15
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      7    12 dist=   5.021     Attempts, images and iterations=     1    11   385
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 385 RMS= 0.1371 Dev= 4.84% S= 4.48 time= 8.63
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     647 steps. Energy=    -535.4681083       time=       1.60
 Minus side of path:                     616 steps. Energy=    -535.5989304       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  8.6953         -526.7727701  8.8262         -535.5989304  11.576  10.257   4.382  24.415
        Known (#7)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -534.4062707  4.9662        -529.4400803  6.0280        -535.4681083  11.748  10.172   3.576  29.922
   7     -535.4681083  5.1457        -530.3224192  5.2180        -535.5404266  26.025  10.586  13.236   8.084
   8     -535.5404266 0.77489        -534.7655356 0.83339        -535.5989304  14.082  12.620   4.254  25.154
   9     -535.5989304  8.8262        -526.7727701  8.6953        -535.4681083  11.576  10.257   4.382  24.415
   3     -535.4681083  2.7245        -532.7435834 0.10275        -532.8463297   7.804   6.479   8.048  13.295
   5     -532.8463297 0.37530        -532.4710308 0.18361        -532.6546391   7.583   7.045   6.592  16.232

 Number of TS in the path       =      6
 Number of cycles               =      6

 Elapsed time=                               104.07
 OPTIM> # of energy calls=                         14 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             29762 time=          59.30 %= 57.0
 OPTIM> # of energy+gradient+Hessian calls=       405 time=          21.98 %= 21.1
