
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:16:47
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.4786512     RMS force=    0.8815864288E-06
 OPTIM> Final energy  =    -528.9172192     RMS force=    0.9959710030E-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      86.39231456    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     7992.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.91     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=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    318 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    343 steps, energy/image=    -512.3730202     RMS=1.022792412     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   26.78     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 280 RMS= 0.1623 Dev= 4.80% S= 27.40 time= 4.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     630 steps. Energy=    -531.9479887       time=       1.56
 Minus side of path:                     646 steps. Energy=    -531.8680100       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9479887  2.0798         -529.8681796  1.9998         -531.8680100  14.740  11.976  16.426   6.514
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    95   96 from     0.27586E-02 to     0.29132E-02 ref=     2.1633    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     7716.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.31     4     3        7.46     1 
 

 tryconnect> Interpolation for minima 2_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    367 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    392 steps, energy/image=    -506.0342342     RMS=1.972901465     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   28.16     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2102 Dev= 1.85% S= 27.76 time= 4.57
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.70

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     694 steps. Energy=    -533.2255430       time=       1.84
 Minus side of path:                     720 steps. Energy=    -529.4617472       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  5.0090         -528.2165918  1.2452         -529.4617472  21.663  18.385   4.803  22.277
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    74   75 from     0.80703E-03 to     0.86025E-03 ref=     1.0909    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.67059E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.72169E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    91   92 from     0.87676E-02 to     0.88074E-02 ref=     1.7503    
 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=    97
 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=    -515.4324203     RMS=14.31834714     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.42     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.4498 Dev= 1.56% S= 8.10 time= 1.16
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        243
 DNEB run yielded 1 true transition state(s) time=  30.98

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     795 steps. Energy=    -530.7494533       time=       2.01
 Minus side of path:                    1077 steps. Energy=    -531.9479887       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7494533  2.0042         -528.7452507  3.2027         -531.9479887  32.213  27.944   2.019  52.987
        *NEW* (Placed in 7)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    13   27 from     0.12124     to     0.12147     ref=     4.4140    
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.47555E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    57   58 from     0.66525E-03 to     0.13178E-02 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    71   73 from     0.12395E-01 to     0.15531E-01 ref=     3.1379    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     3243.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.02     6     5       11.10     4     3        7.46     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=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -522.9751783     RMS=.2850159872     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   11.62     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2403 Dev= 1.29% S= 10.66 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.25

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     618 steps. Energy=    -528.9172192       time=       1.49
 Minus side of path:                     645 steps. Energy=    -529.3222250       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.9172192 0.10080         -528.8164172 0.50581         -529.3222250   5.609   4.590  20.008   5.348
        Known (#2)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    26   29 from     0.13953E-01 to     0.14406E-01 ref=     2.1560    
 checkperc> Increasing con cutoff atoms    38   41 from     0.18263E-01 to     0.19140E-01 ref=     2.1032    
 checkperc> Increasing con cutoff atoms    45   48 from     0.35764E-02 to     0.36738E-02 ref=     1.5320    
 checkperc> Increasing con cutoff atoms    45   49 from     0.13433E-01 to     0.13838E-01 ref=     2.4215    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 4_U 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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    229 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    254 steps, energy/image=    -521.7320262     RMS=.9201533667     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   17.36     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1752 Dev= 2.55% S= 17.36 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.17

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     719 steps. Energy=    -532.1827447       time=       1.83
 Minus side of path:                     664 steps. Energy=    -533.2255430       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447  2.0185         -530.1642372  3.0613         -533.2255430  18.862  10.817  16.142   6.629
        *NEW* (Placed in 9)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    62   68 from     0.69987E-02 to     0.70514E-02 ref=     3.3767    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.15922E-01 ref=     2.7346    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_U 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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -524.6397194     RMS=5.582306847     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   16.23     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 805 RMS= 0.3898 Dev= 5.48% S= 8.91 time= 37.60
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.07

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     613 steps. Energy=    -532.4307802       time=       1.48
 Minus side of path:                     623 steps. Energy=    -531.9479887       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802  8.6761         -523.7546679  8.1933         -531.9479887   4.121   3.773  26.958   3.969
        *NEW* (Placed in 10)                                    Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1826.8    
 decide> The unconnected minima in the chain and their distances are:
     8       10.09     6     9        8.42     4    10        5.81     1 
 

 tryconnect> Interpolation for minima 6_U 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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -522.2051720     RMS=1.315563142     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   16.36     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.7838 Dev= 1.78% S= 10.21 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.53

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     667 steps. Energy=    -529.3515498       time=       1.63
 Minus side of path:                     585 steps. Energy=    -529.4617472       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3515498 0.15714         -529.1944050 0.26734         -529.4617472   9.045   7.999   2.090  51.206
        *NEW* (Placed in 11)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U 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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -525.9067778     RMS=.4336993635     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   8.873     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0917 Dev= 0.06% S= 8.50 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     593 steps. Energy=    -531.8680100       time=       1.42
 Minus side of path:                     629 steps. Energy=    -532.1827447       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8680100 0.33035         -531.5376588 0.64509         -532.1827447   9.169   8.418   5.937  18.024
        Known (#4)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 10_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=   101
 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=    -526.5862014     RMS=.9366283104     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   13.35     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.5775 Dev= 3.33% S= 5.89 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     612 steps. Energy=    -532.3570695       time=       1.48
 Minus side of path:                     610 steps. Energy=    -532.4786512       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695 0.43679E-01     -532.3133901 0.16526         -532.4786512   5.464   4.817   2.154  49.671
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     55.056    
 decide> The unconnected minima in the chain and their distances are:
     8        3.64    11    10        1.89    12 
 

 tryconnect> Interpolation for minima 8_F and 11_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -524.0298754     RMS=.1773290517E-01 images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   3.822     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0352 Dev= 0.27% S= 3.64 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.75

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     634 steps. Energy=    -529.3515498       time=       1.54
 Minus side of path:                     595 steps. Energy=    -529.3222250       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3515498 0.30538E-01     -529.3210116 0.12134E-02     -529.3222250   3.688   3.639   4.016  26.642
        Known (#11)                                             Known (#8)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 10_F and 12_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -527.0485476     RMS=.1257567812     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   2.750     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0474 Dev= 0.43% S= 1.89 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=   2.28

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     570 steps. Energy=    -532.4307802       time=       1.36
 Minus side of path:                     598 steps. Energy=    -532.3570695       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802 0.82961E-01     -532.3478191 0.92504E-02     -532.3570695   1.942   1.887  10.797   9.910
        Known (#10)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -532.4786512 0.16526        -532.3133901 0.43679E-01    -532.3570695   5.464   4.817   2.154  49.671
  11     -532.3570695 0.92504E-02    -532.3478191 0.82961E-01    -532.4307802   1.942   1.887  10.797   9.910
   6     -532.4307802  8.6761        -523.7546679  8.1933        -531.9479887   4.121   3.773  26.958   3.969
   1     -531.9479887  2.0798        -529.8681796  1.9998        -531.8680100  14.740  11.976  16.426   6.514
   8     -531.8680100 0.33035        -531.5376588 0.64509        -532.1827447   9.169   8.418   5.937  18.024
   5     -532.1827447  2.0185        -530.1642372  3.0613        -533.2255430  18.862  10.817  16.142   6.629
   2     -533.2255430  5.0090        -528.2165918  1.2452        -529.4617472  21.663  18.385   4.803  22.277
   7     -529.4617472 0.26734        -529.1944050 0.15714        -529.3515498   9.045   7.999   2.090  51.206
  10     -529.3515498 0.30538E-01    -529.3210116 0.12134E-02    -529.3222250   3.688   3.639   4.016  26.642
   4     -529.3222250 0.50581        -528.8164172 0.10080        -528.9172192   5.609   4.590  20.008   5.348

 Number of TS in the path       =     10
 Number of cycles               =      5

 Elapsed time=                               178.18
 OPTIM> # of energy calls=                         22 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             51194 time=         102.02 %= 57.3
 OPTIM> # of energy+gradient+Hessian calls=       712 time=          39.04 %= 21.9
