
 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 11:58:19
  [-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=    -531.8112854     RMS force=    0.9712705850E-06
 OPTIM> Final energy  =    -532.3417630     RMS force=    0.7752295266E-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=     1941.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.48     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 4.8153 Dev= 1.11% S= 18.89 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     591 steps. Energy=    -532.7017204       time=       1.44
 Minus side of path:                     614 steps. Energy=    -531.8112854       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  3.2383         -529.4634279  2.3479         -531.8112854   9.778   6.858  10.879   9.836
        *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=     1084.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     3     4        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2636 Dev= 0.13% S= 5.01 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=  11.25

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     612 steps. Energy=    -532.4881737       time=       1.51
 Minus side of path:                     589 steps. Energy=    -532.5384252       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4881737 0.26884E-01     -532.4612898 0.77135E-01     -532.5384252   5.350   5.282   3.257  32.857
        *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    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.0589 Dev= 1.57% S= 15.41 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.58

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     572 steps. Energy=    -530.4699155       time=       1.38
 Minus side of path:                     641 steps. Energy=    -532.4695699       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4699155 0.48786E-02     -530.4650369  2.0045         -532.4695699   4.482   4.337  15.495   6.905
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1952.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     3     3       12.01     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 3_U using 11 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 385 RMS= 0.0822 Dev= 4.90% S= 6.24 time= 8.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  10.49
 isnewts> transition state is the same as number        2 energy=     -532.4612898442
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     585 steps. Energy=    -532.4881737       time=       1.42
 Minus side of path:                     607 steps. Energy=    -532.5384252       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4881737 0.26884E-01     -532.4612898 0.77135E-01     -532.5384252   5.350   5.282   3.257  32.857
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7324 Dev= 0.26% S= 18.30 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.41
 isnewts> transition state is the same as number        1 energy=     -529.4634278818
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     588 steps. Energy=    -532.7017204       time=       1.43
 Minus side of path:                     584 steps. Energy=    -531.8112854       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  3.2383         -529.4634279  2.3479         -531.8112854   9.779   6.865  10.839   9.872
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2278.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     3     4        9.91     1 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 3_U using 20 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 700 RMS= 0.0102 Dev= 5.86% S= 6.92 time= 28.31
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.47
 isnewts> transition state is the same as number        2 energy=     -532.4612898442
 tryconnect> Will not repeat search for TS      1 same as TS      2

 checkpair> Energies of the minima in the pair     1    4 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 1_S and 4_U using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 770 RMS= 0.5759 Dev= 7.92% S= 23.49 time= 34.16
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     615 steps. Energy=    -532.8619428       time=       1.51
 Minus side of path:                     603 steps. Energy=    -532.3389751       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8619428 0.57303         -532.2889155 0.50060E-01     -532.3389751   5.905   5.357   7.960  13.442
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      4 missing connections, weight=     2454.0    
 decide> The unconnected minima in the chain and their distances are:
     2        7.62     4     4        8.68    10    10       10.13     8     7        6.83     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3869 Dev= 0.88% S= 8.30 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.04

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     572 steps. Energy=    -532.7394764       time=       1.41
 Minus side of path:                     590 steps. Energy=    -532.5677872       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7394764 0.23258         -532.5068953 0.60892E-01     -532.5677872   4.334   4.197  18.954   5.645
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 10_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.7455 Dev= 0.97% S= 9.09 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.84

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     730 steps. Energy=    -532.0180782       time=       1.90
 Minus side of path:                     593 steps. Energy=    -532.3691522       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0180782 0.50739         -531.5106900 0.85846         -532.3691522  10.906   9.397   3.131  34.178
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 10_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5706 Dev= 1.24% S= 15.55 time= 0.66
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         67
 DNEB run yielded 2 true transition state(s) time=  11.02
 isnewts> transition state is the same as number        6 energy=     -532.2889155354
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     788 steps. Energy=    -532.4695699       time=       2.06
 Minus side of path:                     667 steps. Energy=    -532.3389751       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4695699  3.2370         -529.2325630  3.1064         -532.3389751  17.452  10.343  14.653   7.302
        Known (#8)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     622 steps. Energy=    -532.8619428       time=       1.59
 Minus side of path:                     613 steps. Energy=    -532.3389751       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8619428 0.57303         -532.2889155 0.50060E-01     -532.3389751   5.905   5.358   7.951  13.457
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0839 Dev= 0.38% S= 6.87 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.92

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     549 steps. Energy=    -531.8053955       time=       1.35
 Minus side of path:                     616 steps. Energy=    -532.5245919       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8053955 0.13708E-02     -531.8040247 0.72057         -532.5245919   6.034   5.921   3.018  35.453
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     650.64    
 decide> The unconnected minima in the chain and their distances are:
     2        8.05    13    14        2.45    10     8        1.65    16    15        4.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5804 Dev= 0.98% S= 8.95 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.31

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     645 steps. Energy=    -532.5677872       time=       1.60
 Minus side of path:                     716 steps. Energy=    -532.7017204       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872 0.13631         -532.4314791 0.27024         -532.7017204  10.032   8.378   2.929  36.534
        Known (#12)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0249 Dev= 0.03% S= 2.46 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     578 steps. Energy=    -532.3691522       time=       1.42
 Minus side of path:                     570 steps. Energy=    -532.3389751       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3691522 0.46723E-01     -532.3224290 0.16546E-01     -532.3389751   2.501   2.453   2.440  43.855
        Known (#14)                                             Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U 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= 0.0179 Dev= 0.04% S= 1.65 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.88

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     598 steps. Energy=    -532.5245919       time=       1.48
 Minus side of path:                     555 steps. Energy=    -532.4695699       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5245919 0.59406E-01     -532.4651861 0.43839E-02     -532.4695699   1.664   1.647   3.028  35.336
        Known (#16)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_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= 0.1072 Dev= 0.35% S= 4.97 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     627 steps. Energy=    -531.8112854       time=       1.54
 Minus side of path:                     582 steps. Energy=    -531.8053955       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8112854 0.88846E-01     -531.7224396 0.82956E-01     -531.8053955   5.481   4.803  12.201   8.770
        Known (#1)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     320.48    
 decide> The unconnected minima in the chain and their distances are:
     2        6.72    11     4        2.59    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1470 Dev= 0.10% S= 6.81 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.37
 isnewts> transition state is the same as number        7 energy=     -532.5068952669
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     575 steps. Energy=    -532.7394764       time=       1.40
 Minus side of path:                     587 steps. Energy=    -532.5677872       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7394764 0.23258         -532.5068953 0.60892E-01     -532.5677872   4.334   4.197  18.955   5.645
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7438 Dev= 0.68% S= 3.14 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.65

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     607 steps. Energy=    -531.8112854       time=       1.52
 Minus side of path:                     595 steps. Energy=    -531.8053955       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8112854 0.88846E-01     -531.7224396 0.82956E-01     -531.8053955   5.481   4.804  12.196   8.773
        Known (#4)                                              *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     371.01    
 decide> The unconnected minima in the chain and their distances are:
     2        6.95    12     4        2.59    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F 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= 0.0804 Dev= 0.04% S= 6.96 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.00

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     536 steps. Energy=    -532.3417630       time=       1.30
 Minus side of path:                     628 steps. Energy=    -532.5677872       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3417630 0.38019E-01     -532.3037439 0.26404         -532.5677872   7.001   6.953   2.623  40.789
        Known (#2)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 4_F and 13_S using 5 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.0805 Dev= 2.63% S= 3.60 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   1.91

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     590 steps. Energy=    -531.8112854       time=       1.47
 Minus side of path:                     565 steps. Energy=    -532.0180782       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8112854  7.9786         -523.8327331  8.1853         -532.0180782   3.049   2.595  49.986   2.141
        Known (#4)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -531.8112854 0.88846E-01    -531.7224396 0.82956E-01    -531.8053955   5.481   4.803  12.201   8.770
  11     -531.8053955 0.13708E-02    -531.8040247 0.72057        -532.5245919   6.034   5.921   3.018  35.453
  14     -532.5245919 0.59406E-01    -532.4651861 0.43839E-02    -532.4695699   1.664   1.647   3.028  35.336
   9     -532.4695699  3.2370        -529.2325630  3.1064        -532.3389751  17.452  10.343  14.653   7.302
  13     -532.3389751 0.16546E-01    -532.3224290 0.46723E-01    -532.3691522   2.501   2.453   2.440  43.855
   8     -532.3691522 0.85846        -531.5106900 0.50739        -532.0180782  10.906   9.397   3.131  34.178
  19     -532.0180782  8.1853        -523.8327331  7.9786        -531.8112854   3.049   2.595  49.986   2.141
   1     -531.8112854  2.3479        -529.4634279  3.2383        -532.7017204   9.778   6.858  10.879   9.836
  12     -532.7017204 0.27024        -532.4314791 0.13631        -532.5677872  10.032   8.378   2.929  36.534
  18     -532.5677872 0.26404        -532.3037439 0.38019E-01    -532.3417630   7.001   6.953   2.623  40.789

 Number of TS in the path       =     10
 Number of cycles               =      8

 Elapsed time=                               257.91
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             76222 time=         151.84 %= 58.9
 OPTIM> # of energy+gradient+Hessian calls=      1132 time=          61.03 %= 23.7
