
 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 22:17:46
  [-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=    -531.6775152     RMS force=    0.9183732701E-06
 OPTIM> Final energy  =    -535.7097230     RMS force=    0.9916757157E-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      69.78273994    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     26790.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.85     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=    10
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    322 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    347 steps, energy/image=    -515.2958358     RMS=1.799273194     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   40.87     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 420 RMS= 0.3061 Dev= 4.73% S= 43.81 time= 10.25
 Following    3 images are candidates for TS:    2    7   11  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=  13.75

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     835 steps. Energy=    -535.0935480       time=       2.19
 Minus side of path:                     660 steps. Energy=    -531.6835189       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0935480  3.4727         -531.6208342 0.62685E-01     -531.6835189  21.371  20.170   2.318  46.170
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     9   10 from     0.49827E-02 to     0.63308E-02 ref=     2.2521    
 checkperc> Increasing con cutoff atoms     9   12 from     0.34777E-01 to     0.36988E-01 ref=     2.8504    
 checkperc> Increasing con cutoff atoms    57   59 from     0.51818E-02 to     0.53421E-02 ref=     1.5418    
 checkperc> Increasing con cutoff atoms    65   67 from     0.12298E-02 to     0.13107E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    24   37 from     0.88550E-01 to     0.93030E-01 ref=     3.6146    
 checkperc> Increasing con cutoff atoms    24   39 from     0.12754     to     0.13480     ref=     2.4545    
 checkperc> Increasing con cutoff atoms    26   36 from     0.43689E-02 to     0.44262E-02 ref=     1.5487    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     806 steps. Energy=    -532.6416259       time=       2.09
 Minus side of path:                     682 steps. Energy=    -536.7268830       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6416259  1.2175         -531.4241269  5.3028         -536.7268830  23.835  19.468   2.616  40.908
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    71   74 from     0.61561E-01 to     0.64792E-01 ref=     2.8619    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12506E-01 to     0.12591E-01 ref=     1.7557    
 checkperc> Increasing con cutoff atoms    88   92 from     0.14437E-01 to     0.14738E-01 ref=     2.1579    
 checkperc> Increasing con cutoff atoms    90   93 from     0.38216E-02 to     0.41268E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.10277E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.16612E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.14784E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    90   98 from     0.82917E-02 to     0.88586E-02 ref=     4.3473    
 checkperc> Increasing con cutoff atoms    90   99 from     0.89925E-02 to     0.10614E-01 ref=     5.7088    
 checkperc> Increasing con cutoff atoms    90  100 from     0.16528E-01 to     0.20142E-01 ref=     6.1507    
 checkperc> Increasing con cutoff atoms    90  101 from     0.13212E-01 to     0.15726E-01 ref=     3.8417    
 checkperc> Increasing con cutoff atoms    90  102 from     0.16372E-01 to     0.19274E-01 ref=     4.7075    
 checkperc> Increasing con cutoff atoms    90  103 from     0.16258E-01 to     0.18597E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms    90  104 from     0.28938E-01 to     0.30633E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   98 from     0.44944E-02 to     0.47606E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    93   99 from     0.54756E-02 to     0.68005E-02 ref=     4.1883    
 checkperc> Increasing con cutoff atoms    93  101 from     0.45043E-02 to     0.56333E-02 ref=     2.4432    
 checkperc> Increasing con cutoff atoms    93  102 from     0.49904E-02 to     0.57248E-02 ref=     3.4216    
 checkperc> Increasing con cutoff atoms    93  103 from     0.20520E-02 to     0.26554E-02 ref=     1.4097    
 checkperc> Increasing con cutoff atoms    94   96 from     0.14061E-02 to     0.14344E-02 ref=     1.4090    
 checkperc> Increasing con cutoff atoms    94  103 from     0.22654E-02 to     0.23450E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.42347E-02 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14776E-02 to     0.17955E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96  101 from     0.22102E-02 to     0.35010E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    96  104 from     0.44053E-02 to     0.44969E-02 ref=     3.9005    
 checkperc> Increasing con cutoff atoms    99  101 from     0.10339E-01 to     0.10351E-01 ref=     2.4042    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21469E-01 to     0.22424E-01 ref=     2.6387    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     623 steps. Energy=    -535.7097230       time=       1.51
 Minus side of path:                     596 steps. Energy=    -537.0052404       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7097230  3.3020         -532.4077011  4.5975         -537.0052404  14.769  12.111   5.043  21.217
        Known (#2)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    74   79 from     0.51030E-01 to     0.51147E-01 ref=     2.5880    
 checkperc> Increasing con cutoff atoms    89  105 from     0.14242E-01 to     0.14358E-01 ref=     2.1233    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     3162.8    
 decide> The unconnected minima in the chain and their distances are:
     7        4.96     6     5       14.42     3     4        2.58     1 
 

 tryconnect> Interpolation for minima 6_U 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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -529.4083438     RMS=4.060109655     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   12.90     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.3063 Dev= 25.25% S= 5.10 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     585 steps. Energy=    -537.0052404       time=       1.44
 Minus side of path:                     608 steps. Energy=    -536.7268830       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.0052404 0.36596         -536.6392811 0.87602E-01     -536.7268830   6.181   4.966  20.837   5.135
        Known (#7)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 5_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=    80
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    101 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    126 steps, energy/image=    -523.7586007     RMS=.7974653781     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   17.69     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2272 Dev= 1.61% S= 17.87 time= 1.81
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     598 steps. Energy=    -533.9861067       time=       1.48
 Minus side of path:                     573 steps. Energy=    -532.2781679       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9861067  2.0069         -531.9791570 0.29901         -532.2781679  10.903  10.235   6.323  16.921
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.45730E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    76   77 from     0.13635E-02 to     0.14339E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12591E-01 to     0.13225E-01 ref=     1.7557    
 checkperc> Increasing con cutoff atoms    88   91 from     0.11201E-01 to     0.19694E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.67989E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.79810E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    90   93 from     0.41268E-02 to     0.50202E-02 ref=     1.5207    
 checkperc> Increasing con cutoff atoms    90   95 from     0.16612E-01 to     0.18696E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   98 from     0.88586E-02 to     0.11042E-01 ref=     4.3473    
 checkperc> Increasing con cutoff atoms    90   99 from     0.10614E-01 to     0.11246E-01 ref=     5.7088    
 checkperc> Increasing con cutoff atoms    90  100 from     0.20142E-01 to     0.22670E-01 ref=     6.1507    
 checkperc> Increasing con cutoff atoms    90  101 from     0.15726E-01 to     0.18646E-01 ref=     3.8417    
 checkperc> Increasing con cutoff atoms    90  102 from     0.19274E-01 to     0.23062E-01 ref=     4.7075    
 checkperc> Increasing con cutoff atoms    90  103 from     0.18597E-01 to     0.23420E-01 ref=     2.5461    
 checkperc> Increasing con cutoff atoms    90  104 from     0.30633E-01 to     0.42486E-01 ref=     2.7493    
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.13096E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    93   96 from     0.45194E-02 to     0.62171E-02 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    93   97 from     0.56978E-02 to     0.73409E-02 ref=     3.4222    
 checkperc> Increasing con cutoff atoms    93   98 from     0.47606E-02 to     0.63755E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    93   99 from     0.68005E-02 to     0.69701E-02 ref=     4.1883    
 checkperc> Increasing con cutoff atoms    93  103 from     0.26554E-02 to     0.27876E-02 ref=     1.4097    
 checkperc> Increasing con cutoff atoms    93  104 from     0.70945E-02 to     0.83605E-02 ref=     2.1620    
 checkperc> Increasing con cutoff atoms    94  103 from     0.23450E-02 to     0.27505E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    95  104 from     0.65424E-02 to     0.79407E-02 ref=     4.3119    
 checkperc> Increasing con cutoff atoms    96   98 from     0.17955E-02 to     0.18870E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    98  104 from     0.39687E-02 to     0.64130E-02 ref=     3.4234    
 checkperc> Increasing con cutoff atoms   101  104 from     0.46543E-02 to     0.87276E-02 ref=     2.1614    
 checkperc> Increasing con cutoff atoms   102  104 from     0.10669E-01 to     0.14738E-01 ref=     2.4913    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -526.3338528     RMS=.4616596676E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   3.854     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.8749 Dev= 2.66% S= 2.62 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     630 steps. Energy=    -531.6775152       time=       1.54
 Minus side of path:                     625 steps. Energy=    -531.6835189       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6775152 0.26504E-01     -531.6510112 0.32508E-01     -531.6835189   2.729   2.576  11.875   9.011
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1289.6    
 decide> The unconnected minima in the chain and their distances are:
     5       10.06     9     8        6.44     3 
 

 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=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -521.6974945     RMS=1.212119290     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   14.51     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.1526 Dev= 0.82% S= 10.22 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     621 steps. Energy=    -532.2781679       time=       1.52
 Minus side of path:                     724 steps. Energy=    -532.6416259       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2781679 0.74116E-01     -532.2040523 0.43757         -532.6416259  11.486  10.063   2.845  37.604
        Known (#9)                                              Known (#5)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 3_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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -522.6077174     RMS=3.639037592     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   14.23     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.4452 Dev= 1.48% S= 7.30 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.34

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     599 steps. Energy=    -533.5433093       time=       1.51
 Minus side of path:                     698 steps. Energy=    -533.9861067       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5433093 0.14620         -533.3971070 0.58900         -533.9861067   6.019   5.752   3.350  31.945
        *NEW* (Placed in 10)                                    Known (#8)
 checkperc> Increasing con cutoff atoms     5   10 from     0.76105E-02 to     0.79042E-02 ref=     2.4430    
 checkperc> Increasing con cutoff atoms    57   59 from     0.53421E-02 to     0.54118E-02 ref=     1.5418    
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     40.502    
 decide> The unconnected minima in the chain and their distances are:
    10        3.43     3 
 

 tryconnect> Interpolation for minima 3_S and 10_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -517.1640365     RMS=18.47036360     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   11.93     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.7341 Dev= 6.51% S= 3.99 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  10.78
 isnewts> transition state is the same as number        8 energy=     -533.3971070380
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     608 steps. Energy=    -533.5433093       time=       1.47
 Minus side of path:                     707 steps. Energy=    -533.9861067       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5433093 0.14620         -533.3971070 0.58900         -533.9861067   6.019   5.752   3.348  31.960
        Known (#10)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     81.005    
 decide> The unconnected minima in the chain and their distances are:
    10        3.43     3 
 

 tryconnect> Interpolation for minima 3_S and 10_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=   104
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -529.2783615     RMS=.3631315572     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   4.641     Attempts, images and iterations=     1    10   350
 lbfgs> Final DNEB force constant      57.91816136    
 Double-ended search iterations= 350 RMS= 0.2878 Dev= 4.91% S= 4.47 time= 7.13
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.26

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     598 steps. Energy=    -533.5433093       time=       1.44
 Minus side of path:                     548 steps. Energy=    -535.0935480       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5433093  7.2514         -526.2919481  8.8016         -535.0935480   4.591   3.431  13.910   7.692
        Known (#10)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -531.6775152 0.26504E-01    -531.6510112 0.32508E-01    -531.6835189   2.729   2.576  11.875   9.011
   1     -531.6835189 0.62685E-01    -531.6208342  3.4727        -535.0935480  21.371  20.170   2.318  46.170
  10     -535.0935480  8.8016        -526.2919481  7.2514        -533.5433093   4.591   3.431  13.910   7.692
   8     -533.5433093 0.14620        -533.3971070 0.58900        -533.9861067   6.019   5.752   3.350  31.945
   5     -533.9861067  2.0069        -531.9791570 0.29901        -532.2781679  10.903  10.235   6.323  16.921
   7     -532.2781679 0.74116E-01    -532.2040523 0.43757        -532.6416259  11.486  10.063   2.845  37.604
   2     -532.6416259  1.2175        -531.4241269  5.3028        -536.7268830  23.835  19.468   2.616  40.908
   4     -536.7268830 0.87602E-01    -536.6392811 0.36596        -537.0052404   6.181   4.966  20.837   5.135
   3     -537.0052404  4.5975        -532.4077011  3.3020        -535.7097230  14.769  12.111   5.043  21.217

 Number of TS in the path       =      9
 Number of cycles               =      5

 Elapsed time=                               106.29
 OPTIM> # of energy calls=                         16 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             31962 time=          63.72 %= 60.0
 OPTIM> # of energy+gradient+Hessian calls=       404 time=          21.92 %= 20.6
