
 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 05/24/2012 at 11:44:33
  [-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> 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
 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> 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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -533.8934689     RMS force=    0.9370030017E-06
 OPTIM> Final energy  =    -535.9666195     RMS force=    0.9878243274E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9105.2    
 decide> The unconnected minima in the chain and their distances are:
     2       20.88     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.1450 Dev= 0.39% S= 23.21 time= 2.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  16.15

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     651 steps. Energy=    -533.9337811       time=       1.64
 Minus side of path:                     753 steps. Energy=    -533.6189959       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9337811 0.44229         -533.4914906 0.12751         -533.6189959  12.482  10.883   2.451  43.656
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     8709.8    
 decide> The unconnected minima in the chain and their distances are:
     2        5.66     4     4       20.43     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1823 Dev= 0.35% S= 6.10 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.85

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     593 steps. Energy=    -533.6189959       time=       1.47
 Minus side of path:                     619 steps. Energy=    -533.8864722       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6189959 0.30544E-02     -533.6159415 0.27053         -533.8864722   4.473   4.230  23.408   4.571
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3948 Dev= 0.32% S= 21.95 time= 2.65
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  12.99

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     601 steps. Energy=    -533.9337811       time=       1.48
 Minus side of path:                     601 steps. Energy=    -533.6151640       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9337811 0.34324         -533.5905396 0.24624E-01     -533.6151640   7.065   6.786   2.287  46.793
        Known (#3)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     7456.8    
 decide> The unconnected minima in the chain and their distances are:
     2        3.57     5     6       19.50     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1346 Dev= 0.29% S= 3.79 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     618 steps. Energy=    -535.9666195       time=       1.54
 Minus side of path:                     604 steps. Energy=    -533.8864722       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  2.1201         -533.8464839 0.39988E-01     -533.8864722   3.735   3.570  33.606   3.184
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3085 Dev= 0.10% S= 20.29 time= 1.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.49

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     564 steps. Energy=    -534.9611444       time=       1.37
 Minus side of path:                     634 steps. Energy=    -535.1232841       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9611444 0.30108E-02     -534.9581336 0.16515         -535.1232841   2.581   2.514  31.128   3.437
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6830.2    
 decide> The unconnected minima in the chain and their distances are:
     5       18.16     7     8        9.45     1 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2840 Dev= 0.12% S= 19.59 time= 1.88
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.47
 isnewts> transition state is the same as number        3 energy=     -533.5905396044
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     619 steps. Energy=    -533.9337811       time=       1.55
 Minus side of path:                     608 steps. Energy=    -533.6151640       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9337811 0.34324         -533.5905396 0.24624E-01     -533.6151640   7.065   6.786   2.286  46.805
        Known (#3)                                              Known (#6)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5524 Dev= 0.09% S= 9.91 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     674 steps. Energy=    -534.5872745       time=       1.69
 Minus side of path:                     640 steps. Energy=    -533.8934689       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5872745 0.79013         -533.7971434 0.96325E-01     -533.8934689   6.437   5.488  27.150   3.941
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     6518.7    
 decide> The unconnected minima in the chain and their distances are:
     4       18.29     7     8        7.34     9 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1411 Dev= 0.14% S= 19.58 time= 1.88
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  13.30

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     605 steps. Energy=    -533.4742851       time=       1.49
 Minus side of path:                     630 steps. Energy=    -533.9337811       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4742851 0.28319E-01     -533.4459660 0.48782         -533.9337811  11.582  11.413   2.538  42.159
        *NEW* (Placed in 10)                                    Known (#3)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0462 Dev= 0.02% S= 7.36 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     647 steps. Energy=    -534.5872745       time=       1.60
 Minus side of path:                     628 steps. Energy=    -535.1292201       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5872745 0.15529         -534.4319813 0.69724         -535.1292201   7.103   7.043   2.621  40.818
        Known (#9)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6366.1    
 decide> The unconnected minima in the chain and their distances are:
     5       18.53     8     8        1.90    11 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1732 Dev= 0.29% S= 19.99 time= 1.88
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  10.68

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     614 steps. Energy=    -533.8864722       time=       1.51
 Minus side of path:                     626 steps. Energy=    -534.6472546       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8864722 0.83325E-01     -533.8031468 0.84411         -534.6472546   6.658   5.688  24.923   4.293
        Known (#5)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0400 Dev= 0.03% S= 1.93 time= 0.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.43

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     609 steps. Energy=    -535.1232841       time=       1.50
 Minus side of path:                     592 steps. Energy=    -535.1292201       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1232841 0.52398E-02     -535.1180443 0.11176E-01     -535.1292201   1.976   1.900  25.909   4.130
        Known (#8)                                              Known (#11)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     5219.5    
 decide> The unconnected minima in the chain and their distances are:
    12       17.35     7 
 

 tryconnect> 175-iteration DNEB run for minima 7_S and 12_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2234 Dev= 0.21% S= 18.40 time= 1.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  11.18

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     620 steps. Energy=    -534.5802273       time=       1.53
 Minus side of path:                     729 steps. Energy=    -534.7371998       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5802273 0.55401         -534.0262165 0.71098         -534.7371998  17.438  15.912   3.073  34.819
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1829.7    
 decide> The unconnected minima in the chain and their distances are:
     3        6.97    13    14       11.42     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4943 Dev= 0.88% S= 9.10 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.04

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     632 steps. Energy=    -533.9337811       time=       1.57
 Minus side of path:                     662 steps. Energy=    -534.1949361       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9337811 0.25358         -533.6802032 0.51473         -534.1949361   7.350   5.753  26.254   4.076
        Known (#3)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 9_S and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2170 Dev= 0.06% S= 11.76 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.26

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     614 steps. Energy=    -534.7439707       time=       1.52
 Minus side of path:                     794 steps. Energy=    -535.1805552       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7439707 0.13481         -534.6091632 0.57139         -535.1805552   9.226   7.734   5.268  20.310
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     509.69    
 decide> The unconnected minima in the chain and their distances are:
    15        2.69    13    14        7.78    16    17        2.66     9 
 

 tryconnect> 70-iteration DNEB run for minima 13_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0663 Dev= 0.08% S= 2.73 time= 0.39
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     636 steps. Energy=    -534.5802273       time=       1.60
 Minus side of path:                     543 steps. Energy=    -534.1949361       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5802273 0.38544         -534.1947895 0.14667E-03     -534.1949361   2.748   2.690  16.725   6.398
        Known (#13)                                             Known (#15)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0666 Dev= 0.05% S= 7.80 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.63

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     598 steps. Energy=    -534.7371998       time=       1.47
 Minus side of path:                     636 steps. Energy=    -534.7439707       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7371998 0.85119E-01     -534.6520809 0.91890E-01     -534.7439707   7.874   7.783   2.149  49.790
        Known (#14)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1151 Dev= 0.27% S= 2.74 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.35

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     654 steps. Energy=    -535.1805552       time=       1.64
 Minus side of path:                     640 steps. Energy=    -534.5872745       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1805552 0.62185         -534.5587076 0.28567E-01     -534.5872745   2.852   2.660  31.800   3.365
        Known (#17)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -533.8934689 0.96325E-01    -533.7971434 0.79013        -534.5872745   6.437   5.488  27.150   3.941
  17     -534.5872745 0.28567E-01    -534.5587076 0.62185        -535.1805552   2.852   2.660  31.800   3.365
  14     -535.1805552 0.57139        -534.6091632 0.13481        -534.7439707   9.226   7.734   5.268  20.310
  16     -534.7439707 0.91890E-01    -534.6520809 0.85119E-01    -534.7371998   7.874   7.783   2.149  49.790
  12     -534.7371998 0.71098        -534.0262165 0.55401        -534.5802273  17.438  15.912   3.073  34.819
  15     -534.5802273 0.38544        -534.1947895 0.14667E-03    -534.1949361   2.748   2.690  16.725   6.398
  13     -534.1949361 0.51473        -533.6802032 0.25358        -533.9337811   7.350   5.753  26.254   4.076
   1     -533.9337811 0.44229        -533.4914906 0.12751        -533.6189959  12.482  10.883   2.451  43.656
   2     -533.6189959 0.30544E-02    -533.6159415 0.27053        -533.8864722   4.473   4.230  23.408   4.571
   4     -533.8864722 0.39988E-01    -533.8464839  2.1201        -535.9666195   3.735   3.570  33.606   3.184

 Number of TS in the path       =     10
 Number of cycles               =      9

 Elapsed time=                               193.14
 OPTIM> # of energy calls=                        116 time=           0.23 %=  0.1
 OPTIM> # of energy+gradient calls=             43349 time=          87.00 %= 45.0
 OPTIM> # of energy+gradient+Hessian calls=      1138 time=          61.57 %= 31.9
