
 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 11:57:47
  [-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=    -532.9274622     RMS force=    0.8490841868E-06
 OPTIM> Final energy  =    -531.3966060     RMS force=    0.7439980433E-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=     1531.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.53     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= 0.7614 Dev= 0.86% S= 19.81 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     733 steps. Energy=    -529.9664074       time=       1.93
 Minus side of path:                     753 steps. Energy=    -533.3683880       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9664074  4.2092         -525.7572542  7.6111         -533.3683880  16.340   9.591   5.665  18.887
        *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=     1829.3    
 decide> The unconnected minima in the chain and their distances are:
     2        6.96     3     4       11.43     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= 0.4995 Dev= 0.88% S= 8.85 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.30

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     687 steps. Energy=    -532.4039269       time=       1.80
 Minus side of path:                     632 steps. Energy=    -534.0445527       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4039269  3.6245         -528.7794709  5.2651         -534.0445527  13.993  11.340  11.901   8.991
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4961 Dev= 0.29% S= 14.35 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     738 steps. Energy=    -532.9274622       time=       1.99
 Minus side of path:                     649 steps. Energy=    -533.3683880       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  2.2915         -530.6359729  2.7324         -533.3683880  16.402  11.489  10.825   9.885
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     674.05    
 decide> The unconnected minima in the chain and their distances are:
     2        6.96     3 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 3_S using 16 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 560 RMS= 0.0763 Dev= 5.49% S= 13.13 time= 18.40
 Following    3 images are candidates for TS:    5    8   12  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         29
 DNEB run yielded 3 true transition state(s) time=  10.53
 isnewts> transition state is the same as number        2 energy=     -528.7794708736
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     614 steps. Energy=    -533.3912262       time=       1.57
 Minus side of path:                     665 steps. Energy=    -533.3252479       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  4.6961         -528.6951248  4.6301         -533.3252479   8.299   5.709  27.555   3.883
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     609 steps. Energy=    -532.4039269       time=       1.58
 Minus side of path:                     633 steps. Energy=    -531.5623103       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4039269  8.6333         -523.7706191  7.7917         -531.5623103   5.218   4.691  18.652   5.737
        Known (#5)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     686 steps. Energy=    -532.4039269       time=       1.79
 Minus side of path:                     621 steps. Energy=    -534.0445527       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4039269  3.6245         -528.7794709  5.2651         -534.0445527  13.996  11.345  11.782   9.081
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     596.88    
 decide> The unconnected minima in the chain and their distances are:
     2        7.61     9     5        5.39     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3444 Dev= 0.21% S= 7.95 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  11.73

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     798 steps. Energy=    -533.7041000       time=       2.18
 Minus side of path:                     625 steps. Energy=    -530.2002238       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7041000  3.5537         -530.1503732 0.49851E-01     -530.2002238  15.325  14.166   3.174  33.713
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.3787 Dev= 0.75% S= 6.14 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.57
 isnewts> transition state is the same as number        2 energy=     -528.7794708735
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     765.99    
 decide> The unconnected minima in the chain and their distances are:
     2        9.15     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8353 Dev= 2.23% S= 13.34 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.57

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     622 steps. Energy=    -531.3966060       time=       1.58
 Minus side of path:                     726 steps. Energy=    -531.0934807       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3966060  6.2427         -525.1538582  5.9396         -531.0934807  16.385   9.167  14.697   7.281
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     641.20    
 decide> The unconnected minima in the chain and their distances are:
    12        6.89     7     7        4.16     6     9        6.23     3 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 12_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.2603 Dev= 0.14% S= 11.77 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.89
 isnewts> transition state is the same as number        8 energy=     -525.1538582491
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     652 steps. Energy=    -531.3966060       time=       1.62
 Minus side of path:                     745 steps. Energy=    -531.0934807       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3966060  6.2427         -525.1538582  5.9396         -531.0934807  16.420   9.224  14.302   7.482
        Known (#2)                                              Known (#12)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5491 Dev= 0.78% S= 4.76 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.04

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     628 steps. Energy=    -532.9721022       time=       1.56
 Minus side of path:                     639 steps. Energy=    -533.3912262       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9721022 0.63648E-01     -532.9084546 0.48277         -533.3912262   8.026   7.051   5.935  18.028
        *NEW* (Placed in 13)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7269 Dev= 1.53% S= 7.24 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.08
 isnewts> transition state is the same as number        2 energy=     -528.7794708735
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     668.08    
 decide> The unconnected minima in the chain and their distances are:
    12        8.74     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 12_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.5641 Dev= 1.29% S= 14.48 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.05
 isnewts> transition state is the same as number        8 energy=     -525.1538582491
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     852.03    
 decide> The unconnected minima in the chain and their distances are:
    12        7.33     8     7        4.16     6     5        5.39     3 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5178 Dev= 1.80% S= 8.10 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.29

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     767 steps. Energy=    -532.9274622       time=       1.99
 Minus side of path:                     639 steps. Energy=    -535.5090219       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  6.2254         -526.7020365  8.8070         -535.5090219  15.430  10.688   8.892  12.034
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 6_U and 7_U using 9 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 315 RMS= 1.0468 Dev= 15.04% S= 5.61 time= 5.77
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.36

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     622 steps. Energy=    -533.3912262       time=       1.55
 Minus side of path:                     613 steps. Energy=    -534.0445527       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3912262  8.1148         -525.2764330  8.7681         -534.0445527   4.623   4.159  23.732   4.509
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 3_S and 5_U using 12 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 420 RMS= 0.3063 Dev= 1.57% S= 7.49 time= 10.20
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.71

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     654 steps. Energy=    -530.0324196       time=       1.63
 Minus side of path:                     643 steps. Energy=    -532.4038245       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0324196  3.0681         -526.9642937  5.4395         -532.4038245   9.556   5.439  21.836   4.900
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     631.42    
 decide> The unconnected minima in the chain and their distances are:
     2        5.89    14    14        7.53     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F 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= 1.6248 Dev= 2.69% S= 11.39 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.85
 isnewts> transition state is the same as number        8 energy=     -525.1538582491
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 70-iteration DNEB run for minima 4_S 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= 0.2568 Dev= 0.15% S= 7.94 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.72

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     623 steps. Energy=    -532.2749167       time=       1.54
 Minus side of path:                     686 steps. Energy=    -533.3683880       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2749167 0.44215         -531.8327714  1.5356         -533.3683880  16.991  15.653   4.153  25.762
        *NEW* (Placed in 18)                                    Known (#4)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     754.51    
 decide> The unconnected minima in the chain and their distances are:
    12        6.83    14    14        7.58     3 
 

 tryconnect> 70-iteration DNEB run for minima 12_F 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= 0.7821 Dev= 1.47% S= 8.70 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     671 steps. Energy=    -532.9274622       time=       1.67
 Minus side of path:                     634 steps. Energy=    -531.0934807       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  5.4030         -527.5244546  3.5690         -531.0934807  11.518   6.854  30.619   3.495
        Known (#14)                                             Known (#12)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0850 Dev= 1.32% S= 8.77 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     670 steps. Energy=    -529.5449567       time=       1.68
 Minus side of path:                     699 steps. Energy=    -532.9274622       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5449567  3.7798         -525.7651893  7.1623         -532.9274622  13.275   7.094  14.407   7.427
        *NEW* (Placed in 19)                                    Known (#14)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     77.051    
 decide> The unconnected minima in the chain and their distances are:
    19        4.26     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 3.5871 Dev= 1.54% S= 4.84 time= 0.30
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  32.37
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     154.10    
 decide> The unconnected minima in the chain and their distances are:
    19        4.26     3 
 

 tryconnect> 315-iteration DNEB run for minima 3_S and 19_F using 9 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 315 RMS= 0.6231 Dev= 7.57% S= 7.48 time= 5.74
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.64

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     663 steps. Energy=    -529.9664074       time=       1.65
 Minus side of path:                     660 steps. Energy=    -529.5449567       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9664074  8.7424         -521.2240351  8.3209         -529.5449567   8.406   4.258  16.344   6.547
        Known (#3)                                              Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -532.9274622  2.2915        -530.6359729  2.7324        -533.3683880  16.402  11.489  10.825   9.885
   1     -533.3683880  7.6111        -525.7572542  4.2092        -529.9664074  16.340   9.591   5.665  18.887
  17     -529.9664074  8.7424        -521.2240351  8.3209        -529.5449567   8.406   4.258  16.344   6.547
  16     -529.5449567  3.7798        -525.7651893  7.1623        -532.9274622  13.275   7.094  14.407   7.427
  15     -532.9274622  5.4030        -527.5244546  3.5690        -531.0934807  11.518   6.854  30.619   3.495
   8     -531.0934807  5.9396        -525.1538582  6.2427        -531.3966060  16.385   9.167  14.697   7.281

 Number of TS in the path       =      6
 Number of cycles               =     12

 Elapsed time=                               232.90
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             62448 time=         125.34 %= 53.8
 OPTIM> # of energy+gradient+Hessian calls=      1016 time=          55.41 %= 23.8
