
 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 05/28/2012 at 09:41:41
  [-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=    -532.8694097     RMS force=    0.8302829813E-06
 OPTIM> Final energy  =    -535.7965630     RMS force=    0.9823559378E-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=     2640.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.82     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.9006 Dev= 1.91% S= 19.39 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.55

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     725 steps. Energy=    -534.0939894       time=       1.83
 Minus side of path:                     631 steps. Energy=    -534.6256561       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0939894  2.6668         -531.4271748  3.1985         -534.6256561  16.466   9.653   5.981  17.891
        *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      2 steps with      2 missing connections, weight=     4159.3    
 decide> The unconnected minima in the chain and their distances are:
     2       14.25     4     4       10.82     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.8243 Dev= 1.32% S= 19.52 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.82

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     713 steps. Energy=    -535.4681083       time=       1.77
 Minus side of path:                     721 steps. Energy=    -535.5404266       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4681083  5.1457         -530.3224192  5.2180         -535.5404266  26.025  10.583  13.252   8.074
        *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)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.2419 Dev= 0.13% S= 11.53 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.84
 isnewts> transition state is the same as number        1 energy=     -531.4271747842
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     636 steps. Energy=    -534.6256561       time=       1.57
 Minus side of path:                     734 steps. Energy=    -534.0939894       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6256561  3.1985         -531.4271748  2.6668         -534.0939894  16.464   9.651   5.932  18.036
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5280.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.82     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.2165 Dev= 5.04% S= 25.38 time= 36.98
 Following    2 images are candidates for TS:    5   14  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=   8.02
 isnewts> transition state is the same as number        1 energy=     -531.4271747842
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     601 steps. Energy=    -535.7965630       time=       1.45
 Minus side of path:                     575 steps. Energy=    -536.5646447       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7965630  8.0438         -527.7527759  8.8119         -536.5646447   2.789   1.799  62.145   1.722
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2704.1    
 decide> The unconnected minima in the chain and their distances are:
     7       13.93     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.4287 Dev= 0.96% S= 19.81 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.70
 isnewts> transition state is the same as number        1 energy=     -531.4271747842
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     4249.6    
 decide> The unconnected minima in the chain and their distances are:
     7       14.22     4     3       11.12     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_U and 7_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.4743 Dev= 0.84% S= 19.46 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.41
 isnewts> transition state is the same as number        2 energy=     -530.3224191756
 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:                     724 steps. Energy=    -535.5404266       time=       1.81
 Minus side of path:                     716 steps. Energy=    -535.4681083       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5404266  5.2180         -530.3224192  5.1457         -535.4681083  26.028  10.608  13.125   8.152
        Known (#6)                                              Known (#5)
 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)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1262 Dev= 0.04% S= 11.30 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.27

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     608 steps. Energy=    -533.0259032       time=       1.47
 Minus side of path:                     618 steps. Energy=    -534.0939894       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0259032 0.33238         -532.6935227  1.4005         -534.0939894   5.972   5.694  11.559   9.256
        *NEW* (Placed in 8)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     4838.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.43     8     8        7.37     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.7655 Dev= 2.04% S= 21.70 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     565 steps. Energy=    -534.1997122       time=       1.35
 Minus side of path:                     605 steps. Energy=    -536.1516895       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1997122 0.26358         -533.9361272  2.2156         -536.1516895   6.235   4.889  13.408   7.980
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0483 Dev= 0.01% S= 7.38 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     638 steps. Energy=    -533.0259032       time=       1.55
 Minus side of path:                     570 steps. Energy=    -532.8694097       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0259032 0.15942         -532.8664853 0.29244E-02     -532.8694097   7.458   7.371   2.513  42.573
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3305.8    
 decide> The unconnected minima in the chain and their distances are:
     7        6.56    10     9       14.46     1 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2658 Dev= 0.10% S= 6.95 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     596 steps. Energy=    -536.1516895       time=       1.44
 Minus side of path:                     537 steps. Energy=    -535.7965630       time=       1.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1516895 0.36596         -535.7857294 0.10834E-01     -535.7965630   6.942   6.776   6.652  16.086
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.6329 Dev= 1.18% S= 19.65 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     649 steps. Energy=    -533.8024863       time=       1.59
 Minus side of path:                     830 steps. Energy=    -535.2417289       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8024863  3.3482         -530.4542991  4.7874         -535.2417289  18.345  15.563   3.851  27.788
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2442.6    
 decide> The unconnected minima in the chain and their distances are:
     2       13.23    12    11        5.01     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.0928 Dev= 1.31% S= 17.34 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.69

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     531 steps. Energy=    -535.2417289       time=       1.26
 Minus side of path:                     556 steps. Energy=    -535.6728876       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2417289 0.13384         -535.1078874 0.56500         -535.6728876   3.923   3.748  12.716   8.415
        Known (#12)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4442 Dev= 0.29% S= 5.53 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     623 steps. Energy=    -532.8694097       time=       1.51
 Minus side of path:                     807 steps. Energy=    -534.8471890       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8694097 0.22830         -532.6411050  2.2061         -534.8471890  16.955  15.460   2.437  43.914
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2089.4    
 decide> The unconnected minima in the chain and their distances are:
     2       12.48    13    11        5.24     8 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.7672 Dev= 1.28% S= 16.45 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.54

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     553 steps. Energy=    -534.8758710       time=       1.32
 Minus side of path:                     557 steps. Energy=    -534.9247401       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8758710 0.69076E-01     -534.8067952 0.11794         -534.9247401   1.842   1.838   4.038  26.500
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5331 Dev= 0.26% S= 5.75 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.83
 isnewts> transition state is the same as number        8 energy=     -532.8664853491
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     627 steps. Energy=    -533.0259032       time=       1.52
 Minus side of path:                     578 steps. Energy=    -532.8694097       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0259032 0.15942         -532.8664853 0.29244E-02     -532.8694097   7.458   7.371   2.513  42.577
        Known (#8)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2275.1    
 decide> The unconnected minima in the chain and their distances are:
     7       12.65    13    11        5.01     1 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.9215 Dev= 0.83% S= 16.50 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.86

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     627 steps. Energy=    -534.6387149       time=       1.52
 Minus side of path:                     592 steps. Energy=    -534.9247401       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6387149  2.9035         -531.7352621  3.1895         -534.9247401  14.388  10.137  15.505   6.901
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 11_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 385 RMS= 0.0982 Dev= 3.04% S= 6.56 time= 8.52
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.22

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     617 steps. Energy=    -533.8024863       time=       1.50
 Minus side of path:                     627 steps. Energy=    -533.0259032       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8024863  8.2467         -525.5557823  7.4701         -533.0259032   5.604   5.237  12.667   8.447
        Known (#11)                                             Known (#8)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     1483.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.74    18    17        1.86    16    15        6.19    13 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2381 Dev= 0.48% S= 11.26 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.71

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     599 steps. Energy=    -535.7965630       time=       1.45
 Minus side of path:                     559 steps. Energy=    -535.1752117       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7965630 0.87789         -534.9186701 0.25654         -535.1752117   7.897   7.680   4.626  23.128
        Known (#2)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_U and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1707 Dev= 1.78% S= 2.40 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=   2.51

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     585 steps. Energy=    -534.6387149       time=       1.41
 Minus side of path:                     599 steps. Energy=    -534.9247401       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6387149  8.7907         -525.8480593  9.0767         -534.9247401   4.610   1.862  21.883   4.890
        Known (#17)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6292 Dev= 0.10% S= 6.33 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     578 steps. Energy=    -535.6728876       time=       1.39
 Minus side of path:                     543 steps. Energy=    -534.8758710       time=       1.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6728876  1.2305         -534.4423722 0.43350         -534.8758710   6.995   6.187   5.540  19.315
        Known (#13)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     325.50    
 decide> The unconnected minima in the chain and their distances are:
    19        6.88    18 
 

 tryconnect> 70-iteration DNEB run for minima 18_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4345 Dev= 0.17% S= 7.40 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     592 steps. Energy=    -535.1752117       time=       1.44
 Minus side of path:                     601 steps. Energy=    -534.4880342       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1752117  1.2646         -533.9106536 0.57738         -534.4880342   7.361   6.522   5.018  21.323
        Known (#19)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     14.081    
 decide> The unconnected minima in the chain and their distances are:
    20        2.41    18 
 

 tryconnect> 70-iteration DNEB run for minima 18_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2028 Dev= 0.82% S= 3.03 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=   2.55

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     587 steps. Energy=    -534.9247401       time=       1.41
 Minus side of path:                     609 steps. Energy=    -534.6387149       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9247401  8.7141         -526.2106358  8.4281         -534.6387149   3.288   1.862  21.446   4.989
        Known (#18)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     14.263    
 decide> The unconnected minima in the chain and their distances are:
    20        2.43    21 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0237 Dev= 0.03% S= 2.43 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   1.93

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     546 steps. Energy=    -534.4880342       time=       1.30
 Minus side of path:                     592 steps. Energy=    -534.6387149       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4880342 0.35716E-01     -534.4523180 0.18640         -534.6387149   2.455   2.425   3.998  26.765
        Known (#20)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -532.8694097 0.29244E-02    -532.8664853 0.15942        -533.0259032   7.458   7.371   2.513  42.573
  16     -533.0259032  7.4701        -525.5557823  8.2467        -533.8024863   5.604   5.237  12.667   8.447
  10     -533.8024863  3.3482        -530.4542991  4.7874        -535.2417289  18.345  15.563   3.851  27.788
  11     -535.2417289 0.13384        -535.1078874 0.56500        -535.6728876   3.923   3.748  12.716   8.415
  19     -535.6728876  1.2305        -534.4423722 0.43350        -534.8758710   6.995   6.187   5.540  19.315
  13     -534.8758710 0.69076E-01    -534.8067952 0.11794        -534.9247401   1.842   1.838   4.038  26.500
  18     -534.9247401  9.0767        -525.8480593  8.7907        -534.6387149   4.610   1.862  21.883   4.890
  15     -534.6387149  2.9035        -531.7352621  3.1895        -534.9247401  14.388  10.137  15.505   6.901
  21     -534.9247401  8.7141        -526.2106358  8.4281        -534.6387149   3.288   1.862  21.446   4.989
  22     -534.6387149 0.18640        -534.4523180 0.35716E-01    -534.4880342   2.455   2.425   3.998  26.765
  20     -534.4880342 0.57738        -533.9106536  1.2646        -535.1752117   7.361   6.522   5.018  21.323
  17     -535.1752117 0.25654        -534.9186701 0.87789        -535.7965630   7.897   7.680   4.626  23.128

 Number of TS in the path       =     12
 Number of cycles               =     14

 Elapsed time=                               235.70
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             72014 time=         143.04 %= 60.7
 OPTIM> # of energy+gradient+Hessian calls=       953 time=          50.95 %= 21.6
