
 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 22:12:05
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> 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=    -532.4532641     RMS force=    0.9859955477E-06
 OPTIM> Final energy  =    -532.6808474     RMS force=    0.9787568842E-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      128.8627745    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     10968.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.09     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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    231 fraction=    0.990000 images=     5 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    256 steps, energy/image=    -517.1550339     RMS=.9932961969     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   33.45     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 350 RMS= 0.0970 Dev= 2.90% S= 31.21 time= 7.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   5.00

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     811 steps. Energy=    -531.9905226       time=       2.57
 Minus side of path:                     638 steps. Energy=    -533.3943389       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9905226  1.7758         -530.2147248  3.1796         -533.3943389  18.654  10.859  16.168   6.618
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    55   59 from     0.39158E-01 to     0.39665E-01 ref=     2.4486    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.15572E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    94   98 from     0.21809E-02 to     0.22412E-02 ref=     2.4439    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     8594.0    
 decide> The unconnected minima in the chain and their distances are:
     2       20.10     3     3        7.02     1 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    200 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    225 steps, energy/image=    -519.9467642     RMS=1.035249683     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   27.78     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 280 RMS= 0.1169 Dev= 1.75% S= 25.91 time= 4.74
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.91

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     641 steps. Energy=    -531.9905226       time=       1.75
 Minus side of path:                     642 steps. Energy=    -533.3943389       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9905226  2.3328         -529.6577282  3.7366         -533.3943389  16.748  10.643  14.105   7.586
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -485.2491391     RMS=19.95219593     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.37     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.4343 Dev= 1.09% S= 7.97 time= 1.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     595 steps. Energy=    -531.0120926       time=       1.54
 Minus side of path:                     637 steps. Energy=    -531.9905226       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926 0.29118         -530.7209121  1.2696         -531.9905226   5.726   5.499  10.690  10.010
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    90   95 from     0.15572E-01 to     0.15635E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14776E-02 to     0.14856E-02 ref=     1.4123    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     8572.0    
 decide> The unconnected minima in the chain and their distances are:
     2       20.29     5     5        4.45     1 
 

 tryconnect> Interpolation for minima 2_F and 5_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=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    227 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    252 steps, energy/image=    -494.9487590     RMS=2.428451777     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   31.40     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.2409 Dev= 1.42% S= 26.36 time= 5.77
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.63
 isnewts> transition state is the same as number        2 energy=     -529.6577282066
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     641 steps. Energy=    -531.9905226       time=       1.69
 Minus side of path:                     648 steps. Energy=    -533.3943389       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9905226  2.3328         -529.6577282  3.7366         -533.3943389  16.748  10.643  14.102   7.588
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_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=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -501.4489971     RMS=14.07671963     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   14.61     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.2608 Dev= 1.60% S= 5.15 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.62

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     657 steps. Energy=    -532.4532641       time=       1.74
 Minus side of path:                     854 steps. Energy=    -531.9562403       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641  1.8837         -530.5695584  1.3867         -531.9562403  30.696  26.129   6.301  16.981
        Known (#1)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    48   51 from     0.91566E-02 to     0.92065E-02 ref=     2.0049    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2253.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.04     6 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    133 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    158 steps, energy/image=    -520.1030807     RMS=1.329788931     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   18.39     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1660 Dev= 1.05% S= 18.49 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     687 steps. Energy=    -532.8755071       time=       2.05
 Minus side of path:                     677 steps. Energy=    -532.6808474       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8755071  4.4805         -528.3950216  4.2858         -532.6808474  20.850  11.574  12.496   8.563
        *NEW* (Placed in 7)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    48   51 from     0.92065E-02 to     0.92080E-02 ref=     2.0049    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     193.18    
 decide> The unconnected minima in the chain and their distances are:
     7        5.77     6 
 

 tryconnect> Interpolation for minima 6_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> 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=    -520.2121902     RMS=6.154300955     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   14.36     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 3.1136 Dev= 2.04% S= 6.75 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     606 steps. Energy=    -531.8750116       time=       1.63
 Minus side of path:                     653 steps. Energy=    -532.8755071       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8750116 0.28768         -531.5873326  1.2882         -532.8755071   5.735   5.532  10.939   9.782
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     5.0046    
 decide> The unconnected minima in the chain and their distances are:
     8        1.71     6 
 

 tryconnect> Interpolation for minima 6_S and 8_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -526.4144794     RMS=.3116207406     images=   2
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   4.960     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 3.0774 Dev= 12.92% S= 2.85 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.44

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     604 steps. Energy=    -531.4088908       time=       1.46
 Minus side of path:                     633 steps. Energy=    -531.8750116       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4088908 0.10148E-01     -531.3987429 0.47627         -531.8750116  10.260  10.129   6.485  16.498
        *NEW* (Placed in 9)                                     Known (#8)
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.30233E-02 ref=     2.1633    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     10.009    
 decide> The unconnected minima in the chain and their distances are:
     8        1.71     6 
 

 tryconnect> Interpolation for minima 6_S and 8_F 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     34 fraction=    0.990000 images=    14 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -526.6030236     RMS=.2699733534     images=  13
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   2.612     Attempts, images and iterations=     1     6   210
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 210 RMS= 0.2319 Dev= 4.75% S= 2.69 time= 2.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.08

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     612 steps. Energy=    -531.9562403       time=       1.48
 Minus side of path:                     620 steps. Energy=    -531.8750116       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9562403  8.7901         -523.1661218  8.7089         -531.8750116   2.465   1.710  97.546   1.097
        Known (#6)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -532.4532641  1.8837        -530.5695584  1.3867        -531.9562403  30.696  26.129   6.301  16.981
   9     -531.9562403  8.7901        -523.1661218  8.7089        -531.8750116   2.465   1.710  97.546   1.097
   7     -531.8750116 0.28768        -531.5873326  1.2882        -532.8755071   5.735   5.532  10.939   9.782
   6     -532.8755071  4.4805        -528.3950216  4.2858        -532.6808474  20.850  11.574  12.496   8.563

 Number of TS in the path       =      4
 Number of cycles               =      7

 Elapsed time=                               107.75
 OPTIM> # of energy calls=                         18 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             31730 time=          64.03 %= 59.4
 OPTIM> # of energy+gradient+Hessian calls=       358 time=          20.38 %= 18.9
