
 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 09:40:18
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.3926357     RMS force=    0.8364403711E-06
 OPTIM> Final energy  =    -536.6920311     RMS force=    0.9806030296E-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=     39260.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.99     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 350 RMS= 0.5135 Dev= 2.86% S= 45.94 time= 7.02
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         82
 DNEB run yielded 2 true transition state(s) time=  16.56

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     976 steps. Energy=    -536.4299244       time=       3.09
 Minus side of path:                     691 steps. Energy=    -536.8079886       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4299244  7.5513         -528.8786153  7.9294         -536.8079886  24.830  18.599   3.534  30.275
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     646 steps. Energy=    -536.8079886       time=       1.68
 Minus side of path:                     687 steps. Energy=    -536.8351207       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8079886  4.8508         -531.9571419  4.8780         -536.8351207  20.213  10.314  15.916   6.723
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     36206.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.01     5     3       32.77     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1639 Dev= 0.07% S= 10.15 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     573 steps. Energy=    -536.6240380       time=       1.48
 Minus side of path:                     601 steps. Energy=    -536.8351207       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.45302         -536.1710156 0.66411         -536.8351207   9.024   8.824   2.116  50.562
        *NEW* (Placed in 6)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 315 RMS= 1.1481 Dev= 1.94% S= 39.33 time= 5.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   9.89

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     734 steps. Energy=    -532.7719715       time=       1.85
 Minus side of path:                     960 steps. Energy=    -536.0179911       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7719715 0.35090         -532.4210711  3.5969         -536.0179911  35.074  33.009   1.995  53.624
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     5097.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     6     3        5.77     8     7       16.86     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1652 Dev= 0.26% S= 4.94 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     572 steps. Energy=    -536.6240380       time=       1.40
 Minus side of path:                     588 steps. Energy=    -536.6920311       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.30795         -536.3160896 0.37594         -536.6920311   6.042   4.789   6.984  15.320
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6147 Dev= 0.34% S= 6.18 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.29

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     649 steps. Energy=    -536.0814474       time=       1.65
 Minus side of path:                     622 steps. Energy=    -536.0179911       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0814474 0.12091         -535.9605419 0.57449E-01     -536.0179911   6.943   6.654   3.081  34.730
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.1877 Dev= 1.52% S= 18.38 time= 1.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     637 steps. Energy=    -532.8436064       time=       1.58
 Minus side of path:                     737 steps. Energy=    -532.3926357       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8436064 0.92416         -531.9194439 0.47319         -532.3926357  10.197   7.130   6.473  16.530
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     3841.6    
 decide> The unconnected minima in the chain and their distances are:
     3        6.06     9     7       15.35    10 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6565 Dev= 0.14% S= 6.52 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.58
 isnewts> transition state is the same as number        6 energy=     -535.9605418669
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     643 steps. Energy=    -536.0814474       time=       1.62
 Minus side of path:                     640 steps. Energy=    -536.0179911       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0814474 0.12091         -535.9605419 0.57449E-01     -536.0179911   6.943   6.654   3.081  34.733
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 7_U and 10_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2642 Dev= 0.07% S= 15.60 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.04

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     609 steps. Energy=    -532.7719715       time=       1.53
 Minus side of path:                     629 steps. Energy=    -532.8400794       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7719715 0.77117E-01     -532.6948550 0.14522         -532.8400794   8.204   7.876   3.182  33.628
        Known (#7)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1084.2    
 decide> The unconnected minima in the chain and their distances are:
     3        5.77     8    11        8.88    10 
 

 tryconnect> 455-iteration DNEB run for minima 3_F and 8_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 455 RMS= 0.8669 Dev= 6.03% S= 6.91 time= 11.90
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     638 steps. Energy=    -536.4299244       time=       1.58
 Minus side of path:                     636 steps. Energy=    -536.7038763       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4299244  8.0582         -528.3717730  8.3321         -536.7038763   6.468   6.225   8.483  12.613
        Known (#3)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0484 Dev= 0.01% S= 8.89 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.12

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     642 steps. Energy=    -532.8083545       time=       1.58
 Minus side of path:                     678 steps. Energy=    -532.8777606       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8083545 0.32893E-03     -532.8080256 0.69735E-01     -532.8777606   6.340   6.313   2.313  46.252
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     294.50    
 decide> The unconnected minima in the chain and their distances are:
    12        5.08     9    11        3.26    13    14        5.05     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1051 Dev= 0.11% S= 5.15 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.19
 isnewts> transition state is the same as number        6 energy=     -535.9605418666
 tryconnect> Will not repeat search for TS      1 same as TS      6

 tryconnect> 70-iteration DNEB run for minima 11_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0157 Dev= 0.00% S= 3.26 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     636 steps. Energy=    -532.8400794       time=       1.56
 Minus side of path:                     629 steps. Energy=    -532.8083545       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8400794 0.32232E-01     -532.8078472 0.50732E-03     -532.8083545   3.271   3.264   2.795  38.282
        Known (#11)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4283 Dev= 1.08% S= 6.18 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.99
 isnewts> transition state is the same as number        7 energy=     -531.9194438583
 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:                     648 steps. Energy=    -532.8436064       time=       1.61
 Minus side of path:                     742 steps. Energy=    -532.3926357       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8436064 0.92416         -531.9194439 0.47319         -532.3926357  10.197   7.130   6.470  16.538
        Known (#10)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     394.70    
 decide> The unconnected minima in the chain and their distances are:
    12        5.08     9    14        5.10    10 
 

 tryconnect> 385-iteration DNEB run for minima 9_U and 12_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 385 RMS= 0.0146 Dev= 5.20% S= 6.41 time= 8.51
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.58
 isnewts> transition state is the same as number        6 energy=     -535.9605418669
 tryconnect> Will not repeat search for TS      1 same as TS      6

 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= 0.0332 Dev= 0.00% S= 5.11 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     618 steps. Energy=    -532.8777606       time=       1.51
 Minus side of path:                     611 steps. Energy=    -532.8436064       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8777606 0.47653E-01     -532.8301076 0.13499E-01     -532.8436064   5.133   5.102   2.240  47.769
        Known (#14)                                             Known (#10)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     392.84    
 decide> The unconnected minima in the chain and their distances are:
    12        5.08     9 
 

 tryconnect> 735-iteration DNEB run for minima 9_S and 12_F using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 735 RMS= 0.0261 Dev= 2.67% S= 6.79 time= 30.98
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.44
 isnewts> transition state is the same as number        6 energy=     -535.9605418668
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     445.33    
 decide> The unconnected minima in the chain and their distances are:
     3        6.06     9 
 

 tryconnect> 455-iteration DNEB run for minima 3_F and 9_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 455 RMS= 0.9948 Dev= 5.91% S= 7.13 time= 11.88
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.55
 isnewts> transition state is the same as number       10 energy=     -528.3717729995
 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:                     655 steps. Energy=    -536.4299244       time=       1.62
 Minus side of path:                     635 steps. Energy=    -536.7038763       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4299244  8.0582         -528.3717730  8.3321         -536.7038763   6.468   6.224   8.550  12.514
        Known (#3)                                              Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     576.84    
 decide> The unconnected minima in the chain and their distances are:
     3        5.77     8 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 8_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 805 RMS= 0.7130 Dev= 7.78% S= 7.07 time= 37.16
 Following    2 images are candidates for TS:   10   20  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   5.57
 isnewts> transition state is the same as number       10 energy=     -528.3717729995
 tryconnect> Will not repeat search for TS      1 same as TS     10

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     636 steps. Energy=    -536.7038763       time=       1.57
 Minus side of path:                     578 steps. Energy=    -536.0179911       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.7038763 0.68698         -536.0168981 0.10930E-02     -536.0179911   8.693   8.612   3.528  30.331
        Known (#12)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -532.3926357 0.47319        -531.9194439 0.92416        -532.8436064  10.197   7.130   6.473  16.530
  14     -532.8436064 0.13499E-01    -532.8301076 0.47653E-01    -532.8777606   5.133   5.102   2.240  47.769
  11     -532.8777606 0.69735E-01    -532.8080256 0.32893E-03    -532.8083545   6.340   6.313   2.313  46.252
  12     -532.8083545 0.50732E-03    -532.8078472 0.32232E-01    -532.8400794   3.271   3.264   2.795  38.282
   9     -532.8400794 0.14522        -532.6948550 0.77117E-01    -532.7719715   8.204   7.876   3.182  33.628
   4     -532.7719715 0.35090        -532.4210711  3.5969        -536.0179911  35.074  33.009   1.995  53.624
  16     -536.0179911 0.10930E-02    -536.0168981 0.68698        -536.7038763   8.693   8.612   3.528  30.331
  10     -536.7038763  8.3321        -528.3717730  8.0582        -536.4299244   6.468   6.225   8.483  12.613
   1     -536.4299244  7.5513        -528.8786153  7.9294        -536.8079886  24.830  18.599   3.534  30.275
   2     -536.8079886  4.8508        -531.9571419  4.8780        -536.8351207  20.213  10.314  15.916   6.723
   3     -536.8351207 0.66411        -536.1710156 0.45302        -536.6240380   9.024   8.824   2.116  50.562
   5     -536.6240380 0.30795        -536.3160896 0.37594        -536.6920311   6.042   4.789   6.984  15.320

 Number of TS in the path       =     12
 Number of cycles               =     10

 Elapsed time=                               273.75
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             94707 time=         187.96 %= 68.7
 OPTIM> # of energy+gradient+Hessian calls=       834 time=          45.83 %= 16.7
