
 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 22:17:04
  [-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=    -534.4494624     RMS force=    0.8973323401E-06
 OPTIM> Final energy  =    -531.3543727     RMS force=    0.9592375835E-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      101.9329581    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3094.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.47     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=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   103
 intlbfgs> Backtracking      2 steps, current active atoms=   107
 intlbfgs> Backtracking      3 steps, current active atoms=   107
 intlbfgs> Backtracking      4 steps, current active atoms=   107
 intlbfgs> switch on true potential at step   1218 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1243 steps, energy/image=    -360.1388709     RMS=30.25959550     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   30.59     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.6108 Dev= 4.29% S= 28.44 time= 5.88
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   9.16

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     712 steps. Energy=    -531.3681860       time=       1.81
 Minus side of path:                     729 steps. Energy=    -534.2202197       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860 0.76883         -530.5993601  3.6209         -534.2202197  21.340  14.385   2.337  45.783
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    59   63 from     0.13534E-01 to     0.13924E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    59   64 from     0.11860E-01 to     0.12176E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    36   37 from     0.30746E-02 to     0.31593E-02 ref=     1.2309    
 checkperc> Increasing con cutoff atoms    57   70 from     0.60844E-02 to     0.63763E-02 ref=     1.5439    
 checkperc> Increasing con cutoff atoms    61   62 from     0.14512E-01 to     0.17721E-01 ref=     2.1515    
 checkperc> Increasing con cutoff atoms    77   79 from     0.17653E-01 to     0.18283E-01 ref=     2.1404    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2237.9    
 decide> The unconnected minima in the chain and their distances are:
     2        9.99     3     3       10.65     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    193 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    218 steps, energy/image=    -518.3903142     RMS=.5981848626     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   15.74     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3106 Dev= 1.80% S= 16.35 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  11.18

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     545 steps. Energy=    -529.8527704       time=       1.37
 Minus side of path:                     632 steps. Energy=    -531.0120926       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8527704 0.48046E-03     -529.8522899  1.1598         -531.0120926   3.870   3.782   4.842  22.098
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    99  102 from     0.21469E-01 to     0.21584E-01 ref=     2.6387    
 checkperc> Increasing con cutoff atoms    99  102 from     0.21584E-01 to     0.21924E-01 ref=     2.6387    
 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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   104
 intlbfgs> switch on true potential at step    708 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    733 steps, energy/image=    -294.3994873     RMS=201.9514431     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   19.45     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.3807 Dev= 4.20% S= 12.32 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     612 steps. Energy=    -530.0450775       time=       1.48
 Minus side of path:                     653 steps. Energy=    -531.0438462       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0450775  7.0201         -523.0249378  8.0189         -531.0438462   9.473   7.870  12.401   8.629
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    42   47 from     0.16470E-01 to     0.18464E-01 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    43   45 from     0.23453E-01 to     0.29775E-01 ref=     2.1476    
 checkperc> Increasing con cutoff atoms    44   45 from     0.28085E-01 to     0.29664E-01 ref=     2.1421    
 checkperc> Increasing con cutoff atoms    47   48 from     0.16418E-01 to     0.18522E-01 ref=     2.1470    
 checkperc> Increasing con cutoff atoms    48   49 from     0.13913E-02 to     0.15219E-02 ref=     1.2260    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      4 missing connections, weight=     2007.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.46     5     5        4.09     3     3        5.89     8     7        8.25     1 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    170 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    195 steps, energy/image=    -521.9507643     RMS=.7014315198     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   15.33     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.2665 Dev= 1.08% S= 15.63 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     717 steps. Energy=    -531.0120926       time=       1.79
 Minus side of path:                     636 steps. Energy=    -531.3681860       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0120926  3.4421         -527.5699794  3.7982         -531.3681860  18.233  11.127  11.541   9.271
        Known (#6)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -515.5689052     RMS=7.979964015     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   14.69     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 0.2750 Dev= 0.98% S= 4.73 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     610 steps. Energy=    -531.3681860       time=       1.48
 Minus side of path:                     629 steps. Energy=    -529.8527704       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860  9.1841         -522.1841104  7.6687         -529.8527704   5.334   4.089   7.855  13.623
        Known (#3)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -521.3891183     RMS=.7639117903     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   8.515     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7619 Dev= 2.74% S= 7.25 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     615 steps. Energy=    -531.3681860       time=       1.49
 Minus side of path:                     608 steps. Energy=    -527.9629777       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860  7.5114         -523.8567648  4.1062         -527.9629777   6.847   5.413  20.708   5.167
        Known (#3)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    40   42 from     0.40064E-02 to     0.48274E-02 ref=     1.5450    
 checkperc> Increasing con cutoff atoms    40   44 from     0.15230E-01 to     0.28409E-01 ref=     2.1672    
 checkperc> Increasing con cutoff atoms    42   47 from     0.18464E-01 to     0.25845E-01 ref=     2.1633    
 checkperc> Increasing con cutoff atoms    42   48 from     0.31466E-01 to     0.49351E-01 ref=     2.5698    
 checkperc> Increasing con cutoff atoms    43   44 from     0.12386E-01 to     0.13941E-01 ref=     1.7554    
 checkperc> Increasing con cutoff atoms    45   48 from     0.35764E-02 to     0.74159E-02 ref=     1.5320    
 checkperc> Increasing con cutoff atoms    45   50 from     0.12505E-01 to     0.38754E-01 ref=     2.4581    
 checkperc> Increasing con cutoff atoms    45   51 from     0.10248E-01 to     0.29760E-01 ref=     3.3770    
 checkperc> Increasing con cutoff atoms    45   52 from     0.42428E-01 to     0.74969E-01 ref=     2.6136    
 checkperc> Increasing con cutoff atoms    48   50 from     0.18436E-02 to     0.22527E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    49   50 from     0.57446E-02 to     0.11727E-01 ref=     2.1923    
 checkperc> Increasing con cutoff atoms    49   51 from     0.20643E-01 to     0.23457E-01 ref=     2.3972    
 checkperc> Increasing con cutoff atoms    59   64 from     0.12176E-01 to     0.12223E-01 ref=     2.1628    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -525.3803204     RMS=.9196021681     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   11.98     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.3024 Dev= 0.73% S= 9.03 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.00

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     774 steps. Energy=    -531.3681860       time=       2.01
 Minus side of path:                     639 steps. Energy=    -534.4494624       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860  5.7307         -525.6374676  8.8120         -534.4494624  18.724  10.823   8.380  12.768
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1.7355    
 decide> The unconnected minima in the chain and their distances are:
     2        1.20     9 
 

 tryconnect> Interpolation for minima 2_F and 9_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.0378512     RMS=.7905720801E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   1.376     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0068 Dev= 0.04% S= 1.20 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.74

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     565 steps. Energy=    -531.3681860       time=       1.35
 Minus side of path:                     520 steps. Energy=    -531.3543727       time=       1.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860 0.15593E-01     -531.3525931 0.17796E-02     -531.3543727   1.201   1.201   7.181  14.899
        Known (#9)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -534.4494624  8.8120        -525.6374676  5.7307        -531.3681860  18.724  10.823   8.380  12.768
   5     -531.3681860  9.1841        -522.1841104  7.6687        -529.8527704   5.334   4.089   7.855  13.623
   2     -529.8527704 0.48046E-03    -529.8522899  1.1598        -531.0120926   3.870   3.782   4.842  22.098
   4     -531.0120926  3.4421        -527.5699794  3.7982        -531.3681860  18.233  11.127  11.541   9.271
   8     -531.3681860 0.15593E-01    -531.3525931 0.17796E-02    -531.3543727   1.201   1.201   7.181  14.899

 Number of TS in the path       =      5
 Number of cycles               =      4

 Elapsed time=                                81.71
 OPTIM> # of energy calls=                         16 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             22372 time=          44.84 %= 54.9
 OPTIM> # of energy+gradient+Hessian calls=       343 time=          19.01 %= 23.3
