
 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 10:26:15
  [-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=    -532.9691188     RMS force=    0.9803809450E-06
 OPTIM> Final energy  =    -528.8862887     RMS force=    0.8585410414E-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=     6094.2    
 decide> The unconnected minima in the chain and their distances are:
     2       18.27     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.7921 Dev= 2.09% S= 23.76 time= 1.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        213
 DNEB run yielded 1 true transition state(s) time=  22.26

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     570 steps. Energy=    -533.3087908       time=       1.39
 Minus side of path:                     569 steps. Energy=    -532.8831030       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3087908 0.68079         -532.6280009 0.25510         -532.8831030   7.048   6.926   3.539  30.237
        *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      1 steps with      1 missing connections, weight=     12188.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.27     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0759 Dev= 4.08% S= 37.55 time= 37.01
 Following    4 images are candidates for TS:    5   11   13   16  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):        213
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         42
 DNEB run yielded 4 true transition state(s) time=  33.47

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     612 steps. Energy=    -532.9691188       time=       1.56
 Minus side of path:                     644 steps. Energy=    -531.9013419       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  2.5374         -530.4316713  1.4697         -531.9013419  11.848   9.889  10.839   9.872
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     721 steps. Energy=    -534.6241129       time=       1.87
 Minus side of path:                     573 steps. Energy=    -531.0828615       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6241129  3.5437         -531.0803935 0.24680E-02     -531.0828615   8.405   7.699   6.630  16.138
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     627 steps. Energy=    -529.3535114       time=       1.59
 Minus side of path:                     714 steps. Energy=    -531.8641908       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3535114  2.2379         -527.1155801  4.7486         -531.8641908  17.276  13.967   3.062  34.947
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     790 steps. Energy=    -530.5350581       time=       2.06
 Minus side of path:                     631 steps. Energy=    -529.3497099       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5350581  5.2731         -525.2619847  4.0877         -529.3497099  20.308  12.126   9.265  11.549
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     521.49    
 decide> The unconnected minima in the chain and their distances are:
     2        7.39    10    11        4.29     8     9        3.38     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8477 Dev= 1.10% S= 8.83 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.71

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     580 steps. Energy=    -529.3185444       time=       1.41
 Minus side of path:                     627 steps. Energy=    -530.5350581       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3185444 0.26784E-01     -529.2917607  1.2433         -530.5350581   5.263   4.837  12.007   8.912
        *NEW* (Placed in 12)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1644 Dev= 0.03% S= 4.43 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.46

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     577 steps. Energy=    -529.3497099       time=       1.43
 Minus side of path:                     586 steps. Energy=    -529.3535114       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.3497099 0.50853E-01     -529.2988571 0.54654E-01     -529.3535114   4.455   4.286  15.806   6.770
        Known (#11)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4366 Dev= 0.35% S= 4.07 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.10

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     714 steps. Energy=    -534.5186025       time=       1.83
 Minus side of path:                     606 steps. Energy=    -531.8641908       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5186025  2.7238         -531.7948195 0.69371E-01     -531.8641908   6.882   6.323   7.684  13.925
        *NEW* (Placed in 13)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     478.98    
 decide> The unconnected minima in the chain and their distances are:
     2        7.38    12     9        3.38     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.7288 Dev= 0.69% S= 8.72 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     972 steps. Energy=    -533.1502462       time=       2.63
 Minus side of path:                     637 steps. Energy=    -528.8435333       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1502462  7.7187         -525.4315470  3.4120         -528.8435333  13.352   7.570  11.804   9.065
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 5_S and 9_U using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.0950 Dev= 5.50% S= 4.86 time= 3.45
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.14

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     646 steps. Energy=    -534.8131899       time=       1.61
 Minus side of path:                     615 steps. Energy=    -534.6241129       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8131899  8.6969         -526.1163297  8.5078         -534.6241129  10.514   9.546   5.090  21.020
        *NEW* (Placed in 16)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     648.46    
 decide> The unconnected minima in the chain and their distances are:
     2        4.01    15    14        7.77    10     9        3.38     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0996 Dev= 0.34% S= 4.20 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     598 steps. Energy=    -528.8862887       time=       1.46
 Minus side of path:                     590 steps. Energy=    -528.8435333       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.8862887 0.94551E-01     -528.7917380 0.51795E-01     -528.8435333   4.383   4.007  27.135   3.943
        Known (#2)                                              Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8152 Dev= 0.31% S= 8.65 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     598 steps. Energy=    -530.5852566       time=       1.47
 Minus side of path:                     608 steps. Energy=    -533.2255430       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5852566 0.59228E-01     -530.5260290  2.6995         -533.2255430   6.553   4.373  22.301   4.798
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 490-iteration DNEB run for minima 5_S and 9_U using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 490 RMS= 0.0844 Dev= 3.49% S= 4.87 time= 13.79
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.47
 isnewts> transition state is the same as number       10 energy=     -526.1163296766
 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:                     657 steps. Energy=    -534.8131899       time=       1.63
 Minus side of path:                     626 steps. Energy=    -534.6241129       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8131899  8.6969         -526.1163297  8.5078         -534.6241129  10.515   9.546   5.080  21.061
        Known (#16)                                             Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      4 missing connections, weight=     299.17    
 decide> The unconnected minima in the chain and their distances are:
    14        3.68    18    17        4.36    10    13        2.49     6     7        5.32     5 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1780 Dev= 0.09% S= 3.85 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.83

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     569 steps. Energy=    -533.1502462       time=       1.38
 Minus side of path:                     613 steps. Energy=    -533.2255430       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1502462 0.29430E-01     -533.1208160 0.10473         -533.2255430   3.961   3.685  28.730   3.724
        Known (#14)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0739 Dev= 0.22% S= 4.51 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.54

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     568 steps. Energy=    -530.5350581       time=       1.38
 Minus side of path:                     576 steps. Energy=    -530.5852566       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5350581 0.34028E-01     -530.5010301 0.84227E-01     -530.5852566   4.528   4.361  12.409   8.623
        Known (#10)                                             Known (#17)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.3324 Dev= 2.84% S= 3.07 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     628 steps. Energy=    -534.5186025       time=       1.54
 Minus side of path:                     605 steps. Energy=    -534.6241129       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5186025  8.5878         -525.9308383  8.6933         -534.6241129   6.141   2.486  57.962   1.846
        Known (#13)                                             Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0644 Dev= 0.03% S= 5.35 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.15

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     618 steps. Energy=    -531.0828615       time=       1.51
 Minus side of path:                     619 steps. Energy=    -531.3040510       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0828615 0.11982         -530.9630367 0.34101         -531.3040510  13.133  12.960   6.316  16.941
        Known (#7)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     218.24    
 decide> The unconnected minima in the chain and their distances are:
     6        6.02     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1624 Dev= 0.23% S= 6.23 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.22

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     676 steps. Energy=    -534.6241129       time=       1.69
 Minus side of path:                     606 steps. Energy=    -531.9013419       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6241129  2.7478         -531.8763090 0.25033E-01     -531.9013419   6.764   6.023   9.842  10.872
        Known (#6)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -532.9691188  2.5374        -530.4316713  1.4697        -531.9013419  11.848   9.889  10.839   9.872
  18     -531.9013419 0.25033E-01    -531.8763090  2.7478        -534.6241129   6.764   6.023   9.842  10.872
  16     -534.6241129  8.6933        -525.9308383  8.5878        -534.5186025   6.141   2.486  57.962   1.846
   8     -534.5186025  2.7238        -531.7948195 0.69371E-01    -531.8641908   6.882   6.323   7.684  13.925
   4     -531.8641908  4.7486        -527.1155801  2.2379        -529.3535114  17.276  13.967   3.062  34.947
   7     -529.3535114 0.54654E-01    -529.2988571 0.50853E-01    -529.3497099   4.455   4.286  15.806   6.770
   5     -529.3497099  4.0877        -525.2619847  5.2731        -530.5350581  20.308  12.126   9.265  11.549
  15     -530.5350581 0.34028E-01    -530.5010301 0.84227E-01    -530.5852566   4.528   4.361  12.409   8.623
  12     -530.5852566 0.59228E-01    -530.5260290  2.6995        -533.2255430   6.553   4.373  22.301   4.798
  14     -533.2255430 0.10473        -533.1208160 0.29430E-01    -533.1502462   3.961   3.685  28.730   3.724
   9     -533.1502462  7.7187        -525.4315470  3.4120        -528.8435333  13.352   7.570  11.804   9.065
  11     -528.8435333 0.51795E-01    -528.7917380 0.94551E-01    -528.8862887   4.383   4.007  27.135   3.943

 Number of TS in the path       =     12
 Number of cycles               =      7

 Elapsed time=                               223.74
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             65994 time=         131.73 %= 58.9
 OPTIM> # of energy+gradient+Hessian calls=       927 time=          49.97 %= 22.3
