
 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 22:14:48
  [-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=    -535.7604611     RMS force=    0.7990666143E-06
 OPTIM> Final energy  =    -535.3795710     RMS force=    0.8594738006E-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      67.33134219    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     8574.4    
 decide> The unconnected minima in the chain and their distances are:
     2       20.40     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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    237 fraction=    0.990000 images=     5 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    262 steps, energy/image=    -510.5202884     RMS=2.162392531     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   35.00     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 350 RMS= 2.1227 Dev= 2.64% S= 28.66 time= 7.34
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     701 steps. Energy=    -535.3795710       time=       1.74
 Minus side of path:                     820 steps. Energy=    -532.7611082       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3795710  7.4374         -527.9421639  4.8189         -532.7611082  17.724   8.795   5.792  18.474
        Known (#2)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    34   35 from     0.64999E-02 to     0.68676E-02 ref=     1.7593    
 checkperc> Increasing con cutoff atoms    86   90 from     0.49807E-01 to     0.50070E-01 ref=     2.4904    
 checkperc> Increasing con cutoff atoms    88   90 from     0.49111E-02 to     0.54495E-02 ref=     1.5416    
 checkperc> Increasing con cutoff atoms    91   93 from     0.20308E-01 to     0.20604E-01 ref=     2.1253    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     8420.5    
 decide> The unconnected minima in the chain and their distances are:
     3       20.28     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    54
 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=    -507.5259755     RMS=2.099786572     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   28.58     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 280 RMS= 0.3159 Dev= 2.96% S= 24.96 time= 4.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.28

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     666 steps. Energy=    -535.5618011       time=       1.66
 Minus side of path:                     720 steps. Energy=    -532.8268152       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5618011  3.8918         -531.6700087  1.1568         -532.8268152  16.032  13.314   3.701  28.909
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    59   64 from     0.11860E-01 to     0.12615E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    72   75 from     0.21879E-01 to     0.24075E-01 ref=     2.0800    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52138E-01 to     0.53840E-01 ref=     2.5229    
 checkperc> Increasing con cutoff atoms    96   97 from     0.19795E-02 to     0.19908E-02 ref=     1.0796    
 checkperc> Increasing con cutoff atoms     1    8 from     0.12374E-01 to     0.12547E-01 ref=     2.4907    
 checkperc> Increasing con cutoff atoms    59   61 from     0.23398E-02 to     0.25082E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    72   75 from     0.24075E-01 to     0.25095E-01 ref=     2.0800    
 checkperc> Increasing con cutoff atoms    88   91 from     0.11201E-01 to     0.19346E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.67524E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.79177E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   93 from     0.38216E-02 to     0.52221E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.29888E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.53069E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.24889E-01 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.27917E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90   98 from     0.82917E-02 to     0.11309E-01 ref=     4.3473    
 checkperc> Increasing con cutoff atoms    90   99 from     0.89925E-02 to     0.11646E-01 ref=     5.7088    
 checkperc> Increasing con cutoff atoms    90  100 from     0.16528E-01 to     0.22870E-01 ref=     6.1507    
 checkperc> Increasing con cutoff atoms    90  104 from     0.28938E-01 to     0.31148E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.28831E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   95 from     0.38101E-02 to     0.52826E-02 ref=     2.1635    
 checkperc> Increasing con cutoff atoms    93   96 from     0.45194E-02 to     0.73141E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    93   97 from     0.56978E-02 to     0.60353E-02 ref=     3.4222    
 checkperc> Increasing con cutoff atoms    93   98 from     0.44944E-02 to     0.65689E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    93   99 from     0.54756E-02 to     0.72879E-02 ref=     4.1883    
 checkperc> Increasing con cutoff atoms    93  101 from     0.45043E-02 to     0.53412E-02 ref=     2.4432    
 checkperc> Increasing con cutoff atoms    93  102 from     0.49904E-02 to     0.81291E-02 ref=     3.4216    
 checkperc> Increasing con cutoff atoms    94   95 from     0.14883E-02 to     0.25646E-02 ref=     1.0821    
 checkperc> Increasing con cutoff atoms    94  103 from     0.22654E-02 to     0.29350E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.10785E-01 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    95   97 from     0.87535E-02 to     0.14190E-01 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    95   98 from     0.35988E-02 to     0.73878E-02 ref=     3.4236    
 checkperc> Increasing con cutoff atoms    95  101 from     0.50149E-02 to     0.53068E-02 ref=     3.9004    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22102E-02 to     0.24537E-02 ref=     2.4426    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3281.2    
 decide> The unconnected minima in the chain and their distances are:
     3        7.55     4     5       14.15     1 
 

 tryconnect> Interpolation for minima 3_F and 4_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=    -518.1613887     RMS=5.807784149     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   14.79     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.5446 Dev= 0.97% S= 8.57 time= 1.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     605 steps. Energy=    -532.7611082       time=       1.49
 Minus side of path:                     710 steps. Energy=    -535.6029910       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7611082 0.46314E-01     -532.7147945  2.8882         -535.6029910   8.554   6.802   3.191  33.532
        Known (#3)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    72   84 from     0.53840E-01 to     0.54026E-01 ref=     2.5229    
 Unconnected minimum 6 found its way to F 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=    75
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    146 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    171 steps, energy/image=    -524.2916809     RMS=1.085971367     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   17.43     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.1286 Dev= 0.58% S= 15.97 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     801 steps. Energy=    -535.5497463       time=       2.13
 Minus side of path:                     658 steps. Energy=    -535.7604611       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5497463  3.7929         -531.7568059  4.0037         -535.7604611  20.978  10.172  15.412   6.943
        *NEW* (Placed in 7)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    57   59 from     0.51818E-02 to     0.52904E-02 ref=     1.5418    
 checkperc> Increasing con cutoff atoms    78   79 from     0.13885E-01 to     0.13911E-01 ref=     2.1425    
 checkperc> Increasing con cutoff atoms    96  104 from     0.44053E-02 to     0.44301E-02 ref=     3.9005    
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1807.8    
 decide> The unconnected minima in the chain and their distances are:
     6        1.88     4     5       12.15     7 
 

 tryconnect> Interpolation for minima 4_U 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=   106
 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=    -529.8947933     RMS=.4254560890     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   7.766     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 209 RMS= 0.8337 Dev= 2.06% S= 2.50 time= 0.85
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     629 steps. Energy=    -535.6029910       time=       1.65
 Minus side of path:                     607 steps. Energy=    -535.5618011       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6029910  9.0188         -526.5842376  8.9776         -535.5618011   2.630   1.882  88.338   1.211
        Known (#6)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 5_F and 7_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=    78
 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=    -483.4346884     RMS=20.11671010     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   17.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.0888 Dev= 0.25% S= 12.40 time= 1.84
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     573 steps. Energy=    -532.8268152       time=       1.52
 Minus side of path:                     667 steps. Energy=    -535.5497463       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8268152 0.89438E-02     -532.8178714  2.7319         -535.5497463  12.428  12.157   3.639  29.400
        Known (#5)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -535.7604611  4.0037        -531.7568059  3.7929        -535.5497463  20.978  10.172  15.412   6.943
   6     -535.5497463  2.7319        -532.8178714 0.89438E-02    -532.8268152  12.428  12.157   3.639  29.400
   2     -532.8268152  1.1568        -531.6700087  3.8918        -535.5618011  16.032  13.314   3.701  28.909
   5     -535.5618011  8.9776        -526.5842376  9.0188        -535.6029910   2.630   1.882  88.338   1.211
   3     -535.6029910  2.8882        -532.7147945 0.46314E-01    -532.7611082   8.554   6.802   3.191  33.532
   1     -532.7611082  4.8189        -527.9421639  7.4374        -535.3795710  17.724   8.795   5.792  18.474

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

 Elapsed time=                                64.14
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             21165 time=          42.57 %= 66.4
 OPTIM> # of energy+gradient+Hessian calls=       174 time=           9.55 %= 14.9
