
 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 11:27:04
  [-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> 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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -539.2013737     RMS force=    0.9044628733E-06
 OPTIM> Final energy  =    -529.9086079     RMS force=    0.8739870662E-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=     49321.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.67     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 2_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 385 RMS= 0.1370 Dev= 5.06% S= 46.78 time= 8.59
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  14.65

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     659 steps. Energy=    -536.2842549       time=       1.65
 Minus side of path:                     553 steps. Energy=    -534.3327585       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2842549  2.4113         -533.8729892 0.45977         -534.3327585  12.785  12.101   1.953  54.797
        *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      3 steps with      2 missing connections, weight=     37024.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.56     4     3       23.94     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1805 Dev= 1.28% S= 32.46 time= 4.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        236
 DNEB run yielded 1 true transition state(s) time=  27.33

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     622 steps. Energy=    -532.6692311       time=       1.53
 Minus side of path:                     632 steps. Energy=    -532.4563274       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6692311 0.56141         -532.1078222 0.34851         -532.4563274  14.682  13.574   2.218  48.240
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1523 Dev= 0.73% S= 28.47 time= 3.52
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  10.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     726 steps. Energy=    -539.2013737       time=       1.89
 Minus side of path:                     629 steps. Energy=    -538.4806863       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.2013737  1.2519         -537.9494253 0.53126         -538.4806863  14.474  11.535   4.396  24.341
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     645 steps. Energy=    -538.4806863       time=       1.62
 Minus side of path:                     585 steps. Energy=    -536.6305143       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.4806863  4.4435         -534.0372236  2.5933         -536.6305143  23.587  19.397   4.993  21.430
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     7118.7    
 decide> The unconnected minima in the chain and their distances are:
     2       17.60     5     6       11.50     4     3        5.25     8 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2437 Dev= 0.73% S= 22.50 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        240
 DNEB run yielded 1 true transition state(s) time=  24.42

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     667 steps. Energy=    -536.2842549       time=       1.67
 Minus side of path:                     641 steps. Energy=    -536.7541114       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2842549  3.1836         -533.1007000  3.6534         -536.7541114  20.849  11.603   9.823  10.893
        Known (#3)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4674 Dev= 0.11% S= 11.85 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.27

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     615 steps. Energy=    -534.3327585       time=       1.51
 Minus side of path:                     577 steps. Energy=    -533.0708541       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3327585  1.4769         -532.8559079 0.21495         -533.0708541   7.527   6.026   8.996  11.894
        Known (#4)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0394 Dev= 0.01% S= 5.26 time= 0.35
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.22

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     519 steps. Energy=    -536.6305143       time=       1.25
 Minus side of path:                     489 steps. Energy=    -536.2842549       time=       1.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6305143 0.39144         -536.2390785 0.45176E-01     -536.2842549   5.305   5.255   1.926  55.551
        Known (#8)                                              Known (#3)
 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      8 steps with      2 missing connections, weight=     11687.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.60     5     6        9.20    10 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 805 RMS= 0.1331 Dev= 5.12% S= 35.48 time= 37.06
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.75

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     630 steps. Energy=    -532.4932861       time=       1.58
 Minus side of path:                     621 steps. Energy=    -529.9086079       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4932861  2.9244         -529.5688947 0.33971         -529.9086079  13.057  11.238   4.653  22.998
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0718 Dev= 0.02% S= 9.24 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.72

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     621 steps. Energy=    -532.4563274       time=       1.53
 Minus side of path:                     760 steps. Energy=    -533.0708541       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4563274 0.12120E-02     -532.4551155 0.61574         -533.0708541   9.404   9.205   3.614  29.604
        Known (#6)                                              Known (#10)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1251.2    
 decide> The unconnected minima in the chain and their distances are:
    11       10.78     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0960 Dev= 0.64% S= 16.41 time= 0.74
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.72
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2502.5    
 decide> The unconnected minima in the chain and their distances are:
    11       10.78     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 11_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.3521 Dev= 5.30% S= 33.48 time= 37.13
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=  15.11

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     804 steps. Energy=    -533.0710042       time=       2.13
 Minus side of path:                     648 steps. Energy=    -535.2087345       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0710042 0.80416         -532.2668420  2.9419         -535.2087345  22.655  15.645   3.098  34.542
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4966.2    
 decide> The unconnected minima in the chain and their distances are:
    11       17.06     6 
 

 tryconnect> 175-iteration DNEB run for minima 6_S and 11_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2071 Dev= 0.28% S= 20.04 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  10.99

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     567 steps. Energy=    -533.0708541       time=       1.38
 Minus side of path:                     552 steps. Energy=    -532.8478620       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0708541 0.22414         -532.8467163 0.11457E-02     -532.8478620   2.285   2.274   2.475  43.235
        Known (#10)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     9932.3    
 decide> The unconnected minima in the chain and their distances are:
    11       17.06     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 11_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.2854 Dev= 6.62% S= 21.65 time= 37.11
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  10.34
 isnewts> transition state is the same as number       10 energy=     -532.2668420139
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     803 steps. Energy=    -533.0710042       time=       2.08
 Minus side of path:                     676 steps. Energy=    -535.2087345       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0710042 0.80416         -532.2668420  2.9419         -535.2087345  22.658  15.650   3.085  34.688
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     10625.    
 decide> The unconnected minima in the chain and their distances are:
    11       21.98    14 
 

 tryconnect> 210-iteration DNEB run for minima 11_F and 14_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3240 Dev= 0.53% S= 24.43 time= 2.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=  17.24

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     632 steps. Energy=    -531.0680453       time=       1.56
 Minus side of path:                     830 steps. Energy=    -533.0708541       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0680453  1.1277         -529.9403480  3.1305         -533.0708541  25.584  22.704   2.317  46.184
        *NEW* (Placed in 15)                                    Known (#10)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     6686.3    
 decide> The unconnected minima in the chain and their distances are:
    11       18.84    15 
 

 tryconnect> 175-iteration DNEB run for minima 11_F and 15_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1535 Dev= 0.20% S= 21.82 time= 1.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  13.93

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     653 steps. Energy=    -536.6305143       time=       1.63
 Minus side of path:                     771 steps. Energy=    -535.0617815       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6305143  3.3359         -533.2945837  1.7672         -535.0617815  21.010  16.032   4.615  23.187
        Known (#8)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     12289.    
 decide> The unconnected minima in the chain and their distances are:
    11       23.08    10 
 

 tryconnect> 210-iteration DNEB run for minima 10_S and 11_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0915 Dev= 0.38% S= 25.43 time= 2.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.30
 isnewts> transition state is the same as number       10 energy=     -532.2668420138
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     12325.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.10     6 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 6_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0936 Dev= 0.35% S= 25.62 time= 2.62
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  11.20
 isnewts> transition state is the same as number       10 energy=     -532.2668420139
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     12427.    
 decide> The unconnected minima in the chain and their distances are:
    11       23.16    12    12        0.47    10 
 

 tryconnect> 210-iteration DNEB run for minima 11_F and 12_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3717 Dev= 0.49% S= 25.55 time= 2.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  10.22
 isnewts> transition state is the same as number        5 energy=     -533.1006999713
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     639 steps. Energy=    -536.7541114       time=       1.59
 Minus side of path:                     681 steps. Energy=    -536.2842549       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.7541114  3.6534         -533.1007000  3.1836         -536.2842549  20.856  11.628   9.652  11.085
        Known (#9)                                              Known (#3)
 Alternative path found between members of the S set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 51 RMS= 0.0009 Dev= 0.00% S= 0.47 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   1.61

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     525 steps. Energy=    -533.0708541       time=       1.26
 Minus side of path:                     496 steps. Energy=    -533.0710042       time=       1.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0708541 0.97763E-03     -533.0698765 0.11278E-02     -533.0710042   0.470   0.470  10.513  10.178
        Known (#10)                                             Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13373.    
 decide> The unconnected minima in the chain and their distances are:
    11       18.84    15 
 

 tryconnect> 805-iteration DNEB run for minima 11_F and 15_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0393 Dev= 4.29% S= 31.79 time= 37.16
 Following    2 images are candidates for TS:    5   16  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):        133
 DNEB run yielded 2 true transition state(s) time=  17.48
 isnewts> transition state is the same as number       14 energy=     -533.2945836924
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     608 steps. Energy=    -532.4932861       time=       1.49
 Minus side of path:                     632 steps. Energy=    -532.2474827       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4932861 0.60704         -531.8862483 0.36123         -532.2474827  13.958  12.387   2.248  47.601
        Known (#11)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     658 steps. Energy=    -536.6305143       time=       1.64
 Minus side of path:                     771 steps. Energy=    -535.0617815       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6305143  3.3359         -533.2945837  1.7672         -535.0617815  21.013  16.035   4.604  23.243
        Known (#8)                                              Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1204.8    
 decide> The unconnected minima in the chain and their distances are:
    17       10.64     6 
 

 tryconnect> 105-iteration DNEB run for minima 6_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.6178 Dev= 0.22% S= 16.68 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   9.11
 isnewts> transition state is the same as number       10 energy=     -532.2668420138
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2409.7    
 decide> The unconnected minima in the chain and their distances are:
    17       10.64     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 17_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0689 Dev= 5.33% S= 29.86 time= 37.08
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         83
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=  12.62
 isnewts> transition state is the same as number       10 energy=     -532.2668420138
 tryconnect> Will not repeat search for TS      1 same as TS     10

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     742 steps. Energy=    -532.2213404       time=       1.88
 Minus side of path:                     716 steps. Energy=    -535.2087345       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2213404  2.2841         -529.9372027  5.2715         -535.2087345  25.852  20.952   2.272  47.098
        *NEW* (Placed in 18)                                    Known (#13)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     8.4577    
 decide> The unconnected minima in the chain and their distances are:
    17        2.04    18 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0163 Dev= 0.01% S= 2.04 time= 0.35
 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 20 ...
 Plus  side of path:                     572 steps. Energy=    -532.2213404       time=       1.38
 Minus side of path:                     616 steps. Energy=    -532.2474827       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2213404 0.61874E-02     -532.2151530 0.32330E-01     -532.2474827   2.101   2.037   2.303  46.466
        Known (#18)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -539.2013737  1.2519        -537.9494253 0.53126        -538.4806863  14.474  11.535   4.396  24.341
   4     -538.4806863  4.4435        -534.0372236  2.5933        -536.6305143  23.587  19.397   4.993  21.430
   7     -536.6305143 0.39144        -536.2390785 0.45176E-01    -536.2842549   5.305   5.255   1.926  55.551
   1     -536.2842549  2.4113        -533.8729892 0.45977        -534.3327585  12.785  12.101   1.953  54.797
   6     -534.3327585  1.4769        -532.8559079 0.21495        -533.0708541   7.527   6.026   8.996  11.894
  16     -533.0708541 0.97763E-03    -533.0698765 0.11278E-02    -533.0710042   0.470   0.470  10.513  10.178
  10     -533.0710042 0.80416        -532.2668420  2.9419        -535.2087345  22.655  15.645   3.098  34.542
  19     -535.2087345  5.2715        -529.9372027  2.2841        -532.2213404  25.852  20.952   2.272  47.098
  20     -532.2213404 0.61874E-02    -532.2151530 0.32330E-01    -532.2474827   2.101   2.037   2.303  46.466
  17     -532.2474827 0.36123        -531.8862483 0.60704        -532.4932861  13.958  12.387   2.248  47.601
   8     -532.4932861  2.9244        -529.5688947 0.33971        -529.9086079  13.057  11.238   4.653  22.998

 Number of TS in the path       =     11
 Number of cycles               =     17

 Elapsed time=                               547.73
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            160174 time=         316.76 %= 57.8
 OPTIM> # of energy+gradient+Hessian calls=      2549 time=         136.63 %= 24.9
