
 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 12:01:35
  [-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>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 385 RMS= 0.1994 Dev= 1.99% S= 43.37 time= 8.61
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  10.05

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     754 steps. Energy=    -531.2675368       time=       1.94
 Minus side of path:                     646 steps. Energy=    -532.6692311       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2675368  1.4324         -529.8351240  2.8341         -532.6692311  17.725  13.427   2.594  41.248
        *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=     41820.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.46     3     4       33.43     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.4460 Dev= 0.20% S= 20.51 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   9.87

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     827 steps. Energy=    -532.6882590       time=       2.14
 Minus side of path:                     653 steps. Energy=    -534.3665789       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6882590  2.3552         -530.3330421  4.0335         -534.3665789  30.525  28.185   3.955  27.055
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 350 RMS= 0.1373 Dev= 1.92% S= 40.31 time= 6.98
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.54
 isnewts> transition state is the same as number        1 energy=     -529.8351240026
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     760 steps. Energy=    -531.2675368       time=       1.98
 Minus side of path:                     639 steps. Energy=    -532.6692311       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2675368  1.4324         -529.8351240  2.8341         -532.6692311  17.725  13.427   2.591  41.301
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     43870.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.60     4     3       33.74     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4808 Dev= 1.02% S= 22.64 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  13.29

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     612 steps. Energy=    -532.6692311       time=       1.53
 Minus side of path:                     637 steps. Energy=    -532.4563274       time=       1.59

         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  48.236
        Known (#4)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 3_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1042 Dev= 0.92% S= 36.98 time= 7.06
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.25

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     990 steps. Energy=    -537.1836401       time=       2.78
 Minus side of path:                     928 steps. Energy=    -532.2096282       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1836401  6.0668         -531.1168704  1.0928         -532.2096282  44.443  41.997   2.270  47.135
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3946.9    
 decide> The unconnected minima in the chain and their distances are:
     2       15.69     9     8        4.44     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2550 Dev= 0.45% S= 18.87 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=  11.21
 isnewts> transition state is the same as number        2 energy=     -530.3330420562
 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:                     727 steps. Energy=    -532.2096282       time=       1.83
 Minus side of path:                     646 steps. Energy=    -534.3665789       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2096282  1.8766         -530.3330421  4.0335         -534.3665789  27.211  24.777   3.007  35.584
        Known (#9)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1124 Dev= 0.87% S= 4.59 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.63

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     600 steps. Energy=    -539.2013737       time=       1.47
 Minus side of path:                     529 steps. Energy=    -537.1836401       time=       1.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.2013737  2.0396         -537.1617837 0.21856E-01     -537.1836401   5.186   4.445  12.384   8.640
        Known (#1)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5212.9    
 decide> The unconnected minima in the chain and their distances are:
     2       17.34     5 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2732 Dev= 0.36% S= 20.90 time= 1.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     614 steps. Energy=    -529.9086079       time=       1.60
 Minus side of path:                    1249 steps. Energy=    -535.7005513       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9086079  1.2054         -528.7032510  6.9973         -535.7005513  41.314  36.068   2.223  48.134
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1543.1    
 decide> The unconnected minima in the chain and their distances are:
    10       11.56     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 10_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.9036 Dev= 0.09% S= 17.82 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   9.94

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     731 steps. Energy=    -539.2013737       time=       1.88
 Minus side of path:                     606 steps. Energy=    -537.7003621       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.2013737  3.0291         -536.1723159  1.5280         -537.7003621  16.252  15.132   5.640  18.973
        Known (#1)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1885.5    
 decide> The unconnected minima in the chain and their distances are:
    10       12.35     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4254 Dev= 0.53% S= 18.02 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.42

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     661 steps. Energy=    -538.0126352       time=       1.69
 Minus side of path:                     671 steps. Energy=    -537.8178276       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.0126352  2.5858         -535.4268254  2.3910         -537.8178276  16.888  10.356  14.345   7.459
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1794.8    
 decide> The unconnected minima in the chain and their distances are:
    10       11.90    13    12        4.77    11 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 13_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1703 Dev= 0.21% S= 12.11 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.12

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     616 steps. Energy=    -537.9177212       time=       1.54
 Minus side of path:                     564 steps. Energy=    -535.7005513       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.9177212  2.2384         -535.6793218 0.21230E-01     -535.7005513   5.675   4.783  10.198  10.493
        *NEW* (Placed in 14)                                    Known (#10)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2739 Dev= 0.09% S= 4.82 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     591 steps. Energy=    -537.6829832       time=       1.45
 Minus side of path:                     578 steps. Energy=    -538.0126352       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.6829832 0.43272E-02     -537.6786560 0.33398         -538.0126352   2.319   2.313   6.526  16.397
        *NEW* (Placed in 15)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1166.4    
 decide> The unconnected minima in the chain and their distances are:
    14       10.45    13    15        2.87    11 
 

 tryconnect> 105-iteration DNEB run for minima 13_U and 14_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0779 Dev= 0.33% S= 10.58 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.51

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     586 steps. Energy=    -537.9648537       time=       1.44
 Minus side of path:                     622 steps. Energy=    -539.1706129       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.9648537 0.22479         -537.7400604  1.4306         -539.1706129  11.805  10.257   1.898  56.362
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0397 Dev= 0.05% S= 2.89 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     563 steps. Energy=    -537.7003621       time=       1.38
 Minus side of path:                     532 steps. Energy=    -537.6829832       time=       1.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7003621 0.21493E-01     -537.6788690 0.41142E-02     -537.6829832   2.952   2.870  19.474   5.495
        Known (#11)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1571.6    
 decide> The unconnected minima in the chain and their distances are:
    14       11.63     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 14_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5202 Dev= 0.27% S= 18.09 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   8.98

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     652 steps. Energy=    -537.8178276       time=       1.63
 Minus side of path:                     635 steps. Energy=    -537.8591656       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.8178276 0.42390         -537.3939244 0.46524         -537.8591656  11.755  10.971   4.028  26.564
        Known (#13)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1633.7    
 decide> The unconnected minima in the chain and their distances are:
    14        7.41    16    16       10.71    13 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1906 Dev= 0.10% S= 7.54 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     593 steps. Energy=    -537.9177212       time=       1.45
 Minus side of path:                     625 steps. Energy=    -537.9648537       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.9177212 0.10616         -537.8115590 0.15329         -537.9648537   7.854   7.408   9.331  11.467
        Known (#14)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 13_S and 16_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1453 Dev= 0.48% S= 10.83 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.58
 isnewts> transition state is the same as number       13 energy=     -537.7400603616
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     619 steps. Energy=    -537.9648537       time=       1.52
 Minus side of path:                     624 steps. Energy=    -539.1706129       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.9648537 0.22479         -537.7400604  1.4306         -539.1706129  11.805  10.257   1.899  56.359
        Known (#16)                                             Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1867.4    
 decide> The unconnected minima in the chain and their distances are:
    17       12.31    13 
 

 tryconnect> 105-iteration DNEB run for minima 13_S and 17_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1367 Dev= 0.08% S= 12.43 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     711 steps. Energy=    -539.1706129       time=       1.79
 Minus side of path:                     593 steps. Energy=    -537.8178276       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -539.1706129  1.4177         -537.7528855 0.64942E-01     -537.8178276  13.292  12.318   2.896  36.950
        Known (#17)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -539.2013737  3.0291        -536.1723159  1.5280        -537.7003621  16.252  15.132   5.640  18.973
  14     -537.7003621 0.21493E-01    -537.6788690 0.41142E-02    -537.6829832   2.952   2.870  19.474   5.495
  12     -537.6829832 0.43272E-02    -537.6786560 0.33398        -538.0126352   2.319   2.313   6.526  16.397
  10     -538.0126352  2.5858        -535.4268254  2.3910        -537.8178276  16.888  10.356  14.345   7.459
  18     -537.8178276 0.64942E-01    -537.7528855  1.4177        -539.1706129  13.292  12.318   2.896  36.950
  13     -539.1706129  1.4306        -537.7400604 0.22479        -537.9648537  11.805  10.257   1.898  56.362
  16     -537.9648537 0.15329        -537.8115590 0.10616        -537.9177212   7.854   7.408   9.331  11.467
  11     -537.9177212  2.2384        -535.6793218 0.21230E-01    -535.7005513   5.675   4.783  10.198  10.493
   8     -535.7005513  6.9973        -528.7032510  1.2054        -529.9086079  41.314  36.068   2.223  48.134

 Number of TS in the path       =      9
 Number of cycles               =     12

 Elapsed time=                               222.71
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             54458 time=         108.88 %= 48.9
 OPTIM> # of energy+gradient+Hessian calls=      1222 time=          65.92 %= 29.6
