
 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 22:15:25
  [-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=    -537.3192863     RMS force=    0.8441283797E-06
 OPTIM> Final energy  =    -538.9508357     RMS force=    0.8038790269E-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      76.19067165    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     6939.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.00     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=    69
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    352 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    377 steps, energy/image=    -513.9563531     RMS=1.809036590     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   26.74     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1277 Dev= 3.21% S= 30.14 time= 4.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  11.99

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     621 steps. Energy=    -539.6292907       time=       1.57
 Minus side of path:                     629 steps. Energy=    -538.0122368       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.6292907  6.3281         -533.3011594  4.7111         -538.0122368  21.309  17.156   3.568  29.989
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     2    4 from     0.48622E-02 to     0.58137E-02 ref=     1.6414    
 checkperc> Increasing con cutoff atoms     2    6 from     0.20285E-01 to     0.29493E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     2    8 from     0.29496E-01 to     0.44792E-01 ref=     2.7046    
 checkperc> Increasing con cutoff atoms     3    6 from     0.21142E-01 to     0.28759E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     3    7 from     0.21366E-01 to     0.31206E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    7 from     0.19343E-01 to     0.33775E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms     4    8 from     0.34272E-01 to     0.35791E-01 ref=     2.7023    
 checkperc> Increasing con cutoff atoms     5   11 from     0.17769E-01 to     0.19717E-01 ref=     2.5525    
 checkperc> Increasing con cutoff atoms     6    8 from     0.77735E-02 to     0.78456E-02 ref=     2.1375    
 checkperc> Increasing con cutoff atoms     7    8 from     0.75213E-02 to     0.92266E-02 ref=     2.1365    
 checkperc> Increasing con cutoff atoms     8   10 from     0.20372E-02 to     0.22114E-02 ref=     1.3374    
 checkperc> Increasing con cutoff atoms     9   11 from     0.58892E-02 to     0.68389E-02 ref=     3.1394    
 checkperc> Increasing con cutoff atoms    23   25 from     0.67628E-02 to     0.71467E-02 ref=     3.1354    
 checkperc> Increasing con cutoff atoms    74   88 from     0.38707E-01 to     0.43100E-01 ref=     3.8773    
 checkperc> Increasing con cutoff atoms    79   80 from     0.23204E-02 to     0.26848E-02 ref=     1.2258    
 checkperc> Increasing con cutoff atoms    84   87 from     0.11952E-01 to     0.13006E-01 ref=     2.0116    
 checkperc> Increasing con cutoff atoms    89   90 from     0.19364E-01 to     0.21863E-01 ref=     2.1330    
 checkperc> Increasing con cutoff atoms    89  105 from     0.18053E-01 to     0.18656E-01 ref=     2.1206    
 checkperc> Increasing con cutoff atoms    90   91 from     0.81833E-03 to     0.10924E-02 ref=     1.0906    
 checkperc> Increasing con cutoff atoms    91   98 from     0.14513E-01 to     0.16026E-01 ref=     4.8155    
 checkperc> Increasing con cutoff atoms    91   99 from     0.19347E-01 to     0.22524E-01 ref=     6.1502    
 checkperc> Increasing con cutoff atoms   105  106 from     0.13203E-02 to     0.20764E-02 ref=     1.2538    
 checkperc> Increasing con cutoff atoms   105  107 from     0.19664E-02 to     0.23585E-02 ref=     1.2538    
 checkperc> Increasing con cutoff atoms     1    4 from     0.24503E-02 to     0.25257E-02 ref=     1.0104    
 checkperc> Increasing con cutoff atoms    11   12 from     0.11013E-01 to     0.11554E-01 ref=     2.1353    
 checkperc> Increasing con cutoff atoms    37   39 from     0.80492E-02 to     0.81744E-02 ref=     3.1331    
 checkperc> Increasing con cutoff atoms    50   51 from     0.39394E-02 to     0.40259E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    86   87 from     0.32840E-02 to     0.37104E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms    88  105 from     0.69133E-02 to     0.74878E-02 ref=     1.5456    
 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=     5629.6    
 decide> The unconnected minima in the chain and their distances are:
     2        8.50     3     3       17.04     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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -530.8297537     RMS=.8367361918     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   11.54     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.3479 Dev= 1.24% S= 10.11 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.15

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     589 steps. Energy=    -541.2713978       time=       1.46
 Minus side of path:                     546 steps. Energy=    -540.5189575       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.2713978 0.88713         -540.3842692 0.13469         -540.5189575   8.966   8.502   7.936  13.483
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    88  106 from     0.19578E-01 to     0.19771E-01 ref=     2.4212    
 checkperc> Increasing con cutoff atoms     2    4 from     0.58137E-02 to     0.75695E-02 ref=     1.6414    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34742E-02 to     0.54644E-02 ref=     2.9545    
 checkperc> Increasing con cutoff atoms     8   10 from     0.22114E-02 to     0.22387E-02 ref=     1.3374    
 checkperc> Increasing con cutoff atoms    88  107 from     0.20583E-01 to     0.30017E-01 ref=     2.4161    
 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=    76
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   103
 intlbfgs> Backtracking      2 steps, current active atoms=   107
 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> switch on true potential at step   2656 fraction=    0.990000 images=     3 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   2681 steps, energy/image=    -516.1869560     RMS=1.353217836     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   26.33     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 1.3931 Dev= 3.55% S= 27.50 time= 3.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.57

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     647 steps. Energy=    -540.4032007       time=       1.58
 Minus side of path:                     561 steps. Energy=    -541.2713978       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -540.4032007  3.4944         -536.9088020  4.3626         -541.2713978  13.637   9.566   2.460  43.490
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    26   27 from     0.19303E-02 to     0.19544E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    50   51 from     0.40259E-02 to     0.40325E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    67   69 from     0.38619E-02 to     0.39498E-02 ref=     1.0132    
 checkperc> Increasing con cutoff atoms    68   69 from     0.72293E-02 to     0.73440E-02 ref=     1.7592    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     3226.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.42     6     5        9.91     8     8       12.86     1 
 

 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=   104
 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=    -521.5911003     RMS=10.62857143     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   12.45     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.1781 Dev= 0.57% S= 4.48 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.13

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     585 steps. Energy=    -540.5189575       time=       1.42
 Minus side of path:                     555 steps. Energy=    -538.9508357       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -540.5189575  1.6791         -538.8398352 0.11100         -538.9508357   4.482   4.420   5.022  21.305
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 checkpair> Energies of the minima in the pair     5    8 are the same - checking distance ...

 tryconnect> Interpolation for minima 5_F and 8_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    454 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    479 steps, energy/image=    -393.1150881     RMS=34.51787092     images=   2
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   19.98     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.2876 Dev= 1.38% S= 17.34 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     592 steps. Energy=    -541.3398331       time=       1.43
 Minus side of path:                     602 steps. Energy=    -541.2713978       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.3398331  5.5385         -535.8013564  5.4700         -541.2713978  15.895  10.245  14.873   7.194
        *NEW* (Placed in 9)                                     Known (#8)
 checkperc> Increasing con cutoff atoms     4    5 from     0.63827E-02 to     0.63941E-02 ref=     2.0629    
 checkperc> Increasing con cutoff atoms    88  106 from     0.19771E-01 to     0.20107E-01 ref=     2.4212    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 8_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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    192 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    217 steps, energy/image=    -526.5040207     RMS=.7217069151     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   14.92     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4020 Dev= 0.50% S= 15.08 time= 1.15
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.84
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2199.7    
 decide> The unconnected minima in the chain and their distances are:
     5        1.63     9     7       12.98     1 
 

 tryconnect> Interpolation for minima 5_F and 9_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -535.3729802     RMS=.9502514743     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   4.213     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 70 RMS= 1.6343 Dev= 3.76% S= 2.23 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     565 steps. Energy=    -541.3398331       time=       1.36
 Minus side of path:                     547 steps. Energy=    -541.2713978       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -541.3398331  8.7747         -532.5651123  8.7063         -541.2713978   2.485   1.632  75.374   1.420
        Known (#9)                                              Known (#5)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 1_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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -529.8039131     RMS=1.947499873     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   13.71     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.0973 Dev= 0.35% S= 13.29 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.11

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     838 steps. Energy=    -540.4032007       time=       2.16
 Minus side of path:                     599 steps. Energy=    -537.3192863       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -540.4032007  3.2013         -537.2018633 0.11742         -537.3192863  14.447  12.994   4.202  25.465
        Known (#7)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -537.3192863 0.11742        -537.2018633  3.2013        -540.4032007  14.447  12.994   4.202  25.465
   3     -540.4032007  3.4944        -536.9088020  4.3626        -541.2713978  13.637   9.566   2.460  43.490
   5     -541.2713978  5.4700        -535.8013564  5.5385        -541.3398331  15.895  10.245  14.873   7.194
   6     -541.3398331  8.7747        -532.5651123  8.7063        -541.2713978   2.485   1.632  75.374   1.420
   2     -541.2713978 0.88713        -540.3842692 0.13469        -540.5189575   8.966   8.502   7.936  13.483
   4     -540.5189575  1.6791        -538.8398352 0.11100        -538.9508357   4.482   4.420   5.022  21.305

 Number of TS in the path       =      6
 Number of cycles               =      4

 Elapsed time=                               102.97
 OPTIM> # of energy calls=                         16 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             22200 time=          44.55 %= 43.3
 OPTIM> # of energy+gradient+Hessian calls=       608 time=          33.88 %= 32.9
