
 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 11:26:27
  [-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=    -534.4494624     RMS force=    0.8973323401E-06
 OPTIM> Final energy  =    -528.4997425     RMS force=    0.9296512972E-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=     6814.8    
 decide> The unconnected minima in the chain and their distances are:
     2       18.96     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2563 Dev= 1.66% S= 23.89 time= 1.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     630 steps. Energy=    -534.4494624       time=       1.79
 Minus side of path:                     748 steps. Energy=    -533.6567570       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4494624  4.1136         -530.3358833  3.3209         -533.6567570  21.164  15.027   6.840  15.643
        *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=     6680.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.87     3     3        9.91     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4267 Dev= 0.59% S= 19.82 time= 1.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     608 steps. Energy=    -535.4392141       time=       1.57
 Minus side of path:                     679 steps. Energy=    -532.2091826       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4392141  8.8164         -526.6228023  5.5864         -532.2091826  14.610   9.500  10.725   9.977
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7798 Dev= 0.78% S= 15.07 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.46

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     689 steps. Energy=    -534.4494624       time=       1.83
 Minus side of path:                     667 steps. Energy=    -534.0047048       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4494624  3.9951         -530.4543364  3.5504         -534.0047048  21.704  10.864  12.904   8.292
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5977.9    
 decide> The unconnected minima in the chain and their distances are:
     2       18.05     4     3        4.52     7 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1855 Dev= 0.91% S= 22.02 time= 1.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1118 steps. Energy=    -534.0713602       time=       3.62
 Minus side of path:                     661 steps. Energy=    -533.9376822       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0713602  8.7537         -525.3176186  8.6201         -533.9376822  22.470  18.391   3.088  34.650
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5660 Dev= 1.23% S= 5.04 time= 0.39
 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=  24.41
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     5513.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.43     9     9       13.25     4     3        4.52     7 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.8524 Dev= 0.39% S= 16.00 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1153 steps. Energy=    -534.0713602       time=       3.68
 Minus side of path:                     671 steps. Energy=    -533.9376822       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0713602  8.7522         -525.3191225  8.6186         -533.9376822  22.715  18.383   3.112  34.384
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0673 Dev= 0.60% S= 18.48 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.77
 isnewts> transition state is the same as number        1 energy=     -530.3358833142
 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:                     622 steps. Energy=    -534.4494624       time=       1.60
 Minus side of path:                     752 steps. Energy=    -533.6567570       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4494624  4.1136         -530.3358833  3.3209         -533.6567570  21.165  15.039   6.789  15.761
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 3_U and 7_S using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 350 RMS= 0.0190 Dev= 2.99% S= 6.14 time= 7.20
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     602 steps. Energy=    -534.4494624       time=       1.53
 Minus side of path:                     619 steps. Energy=    -534.0047049       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4494624  8.5368         -525.9126389  8.0921         -534.0047049   4.949   4.524  23.792   4.497
        Known (#3)                                              Known (#7)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     7408.1    
 decide> The unconnected minima in the chain and their distances are:
     2       19.39     5     5        4.91     3 
 

 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= 1.7358 Dev= 0.73% S= 21.27 time= 1.88
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.41

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     779 steps. Energy=    -531.3681860       time=       2.12
 Minus side of path:                     644 steps. Energy=    -534.4494624       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860  5.7307         -525.6374676  8.8120         -534.4494624  18.712  10.813   8.444  12.672
        *NEW* (Placed in 10)                                    Known (#3)
 Unconnected minimum 10 found its way to S set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1468 Dev= 0.42% S= 5.01 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     614 steps. Energy=    -535.4392141       time=       1.72
 Minus side of path:                     599 steps. Energy=    -534.4494624       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4392141  1.1592         -534.2800149 0.16945         -534.4494624   5.367   4.912   3.901  27.426
        Known (#5)                                              Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7132.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.25    10 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 10_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2098 Dev= 0.72% S= 22.33 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.05

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     787 steps. Energy=    -530.0450775       time=       2.02
 Minus side of path:                     664 steps. Energy=    -530.4518844       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0450775  3.0113         -527.0337908  3.4181         -530.4518844  12.816   5.823  19.138   5.591
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     4825.1    
 decide> The unconnected minima in the chain and their distances are:
     2       16.69    11    12        5.62    10 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1066 Dev= 0.27% S= 17.67 time= 1.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=  14.07

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     556 steps. Energy=    -532.4532641       time=       1.36
 Minus side of path:                     573 steps. Energy=    -531.3543727       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641  1.1998         -531.2534925 0.10088         -531.3543727   4.699   4.432   4.596  23.279
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1300 Dev= 0.12% S= 5.75 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     678 steps. Energy=    -531.3543727       time=       1.84
 Minus side of path:                     587 steps. Energy=    -530.4518844       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3543727  1.1384         -530.2159814 0.23590         -530.4518844   6.887   5.827  12.391   8.635
        Known (#14)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6710.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.86    14    14        1.20    10 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 14_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2044 Dev= 0.59% S= 22.06 time= 1.90
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.67
 isnewts> transition state is the same as number       10 energy=     -527.0337907780
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     779 steps. Energy=    -530.0450775       time=       2.04
 Minus side of path:                     650 steps. Energy=    -530.4518844       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0450775  3.0113         -527.0337908  3.4181         -530.4518844  12.821   5.835  18.648   5.738
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0045 Dev= 0.00% S= 1.20 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.68

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     573 steps. Energy=    -531.3681860       time=       1.39
 Minus side of path:                     543 steps. Energy=    -531.3543727       time=       1.30

         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   7.182  14.899
        Known (#10)                                             Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6794.1    
 decide> The unconnected minima in the chain and their distances are:
     2       18.94    12 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 12_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2594 Dev= 1.59% S= 20.74 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.07
 isnewts> transition state is the same as number       10 energy=     -527.0337907780
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7383.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.47    13 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 13_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2082 Dev= 0.57% S= 22.49 time= 1.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.11

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     586 steps. Energy=    -530.9459589       time=       1.45
 Minus side of path:                     559 steps. Energy=    -530.0450775       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9459589  1.0320         -529.9140079 0.13107         -530.0450775   4.609   4.372   4.243  25.220
        *NEW* (Placed in 15)                                    Known (#11)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     5371.3    
 decide> The unconnected minima in the chain and their distances are:
     2       17.51    15 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 15_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1110 Dev= 0.24% S= 18.51 time= 1.87
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.36

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     624 steps. Energy=    -531.9961663       time=       1.57
 Minus side of path:                     666 steps. Energy=    -532.2091826       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9961663  2.0154         -529.9807967  2.2284         -532.2091826  14.028  11.738  17.441   6.135
        *NEW* (Placed in 16)                                    Known (#6)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4666.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.71    16 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 16_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0667 Dev= 0.11% S= 17.35 time= 1.88
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     620 steps. Energy=    -531.9961663       time=       1.71
 Minus side of path:                     641 steps. Energy=    -530.7246939       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9961663  2.7865         -529.2096326  1.5151         -530.7246939  19.170  17.855   5.144  20.801
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1384.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.15    17 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0772 Dev= 0.02% S= 11.26 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.00

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     609 steps. Energy=    -528.4997425       time=       1.55
 Minus side of path:                     630 steps. Energy=    -530.7246939       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4997425 0.31105         -528.1886915  2.5360         -530.7246939  11.748  11.147   3.432  31.176
        Known (#2)                                              Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -534.4494624  3.9951        -530.4543364  3.5504        -534.0047048  21.704  10.864  12.904   8.292
   7     -534.0047048  8.0921        -525.9126389  8.5368        -534.4494624   4.949   4.524  23.792   4.497
   9     -534.4494624 0.16945        -534.2800149  1.1592        -535.4392141   5.367   4.912   3.901  27.426
   2     -535.4392141  8.8164        -526.6228023  5.5864        -532.2091826  14.610   9.500  10.725   9.977
  16     -532.2091826  2.2284        -529.9807967  2.0154        -531.9961663  14.028  11.738  17.441   6.135
  17     -531.9961663  2.7865        -529.2096326  1.5151        -530.7246939  19.170  17.855   5.144  20.801
  18     -530.7246939  2.5360        -528.1886915 0.31105        -528.4997425  11.748  11.147   3.432  31.176

 Number of TS in the path       =      7
 Number of cycles               =     13

 Elapsed time=                               227.67
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             54641 time=         110.31 %= 48.5
 OPTIM> # of energy+gradient+Hessian calls=      1150 time=          63.30 %= 27.8
