
 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 09:44:59
  [-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=    -533.9330584     RMS force=    0.9619652859E-06
 OPTIM> Final energy  =    -532.4369020     RMS force=    0.9305464924E-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=     1413.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.22     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.5991 Dev= 1.00% S= 16.79 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   8.89

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     670 steps. Energy=    -532.9881337       time=       1.63
 Minus side of path:                     936 steps. Energy=    -535.6984321       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9881337  1.0008         -531.9873190  3.7111         -535.6984321  32.500  29.947   3.313  32.296
        *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=     1578.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.00     3     3       10.73     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3240 Dev= 0.46% S= 8.04 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  14.33

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     737 steps. Energy=    -533.2224333       time=       1.83
 Minus side of path:                     683 steps. Energy=    -532.9872745       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2224333 0.90668         -532.3157568 0.67152         -532.9872745  16.370  10.717   7.364  14.529
        *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 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.8020 Dev= 1.07% S= 15.61 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.43

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     655 steps. Energy=    -533.3022531       time=       1.59
 Minus side of path:                     844 steps. Energy=    -535.5910788       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3022531  1.5514         -531.7508884  3.8402         -535.5910788  31.966  28.796   4.340  24.652
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1608.1    
 decide> The unconnected minima in the chain and their distances are:
     2        7.09     6     6       10.78     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7133 Dev= 0.28% S= 8.15 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.89

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     586 steps. Energy=    -532.9872745       time=       1.40
 Minus side of path:                     564 steps. Energy=    -532.9881337       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9872745 0.61689E-04     -532.9872128 0.92093E-03     -532.9881337   1.196   1.193  19.046   5.618
        Known (#6)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.8154 Dev= 1.16% S= 15.64 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  12.41
 isnewts> transition state is the same as number        3 energy=     -531.7508883693
 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:                     648 steps. Energy=    -533.3022531       time=       1.57
 Minus side of path:                     903 steps. Energy=    -535.6984321       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3022531  1.5514         -531.7508884  3.9475         -535.6984321  32.345  29.009   4.004  26.721
        Known (#7)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2038.0    
 decide> The unconnected minima in the chain and their distances are:
     2        8.08     7     7       11.47     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.9215 Dev= 1.22% S= 9.82 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     644 steps. Energy=    -532.9881337       time=       1.56
 Minus side of path:                     643 steps. Energy=    -533.3022531       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9881337 0.33902         -532.6491133 0.65314         -533.3022531   6.833   5.674   3.786  28.259
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 4.0238 Dev= 0.68% S= 16.16 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   8.79

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     851 steps. Energy=    -536.0481429       time=       2.18
 Minus side of path:                     638 steps. Energy=    -533.8809487       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0481429  2.2196         -533.8285587 0.52390E-01     -533.8809487  19.997  19.169   3.172  33.728
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2827.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.22     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.3029 Dev= 3.86% S= 19.67 time= 36.33
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.96

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     643 steps. Energy=    -533.7776849       time=       1.56
 Minus side of path:                     650 steps. Energy=    -533.3022531       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7776849  8.7374         -525.0402495  8.2620         -533.3022531   4.364   3.409  21.835   4.900
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1743.9    
 decide> The unconnected minima in the chain and their distances are:
     2        7.00     3     7        9.91    12    11        4.34     1 
 

 tryconnect> 560-iteration DNEB run for minima 2_F and 3_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      205.9380245    
 Double-ended search iterations= 560 RMS= 1.1446 Dev= 2.34% S= 8.39 time= 17.85
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     652 steps. Energy=    -532.9881337       time=       1.58
 Minus side of path:                     655 steps. Energy=    -533.9330584       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9881337  7.9904         -524.9977151  8.9353         -533.9330584   5.954   4.141   9.269  11.544
        Known (#3)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 4.9524 Dev= 0.89% S= 14.33 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.42
 isnewts> transition state is the same as number        8 energy=     -525.0402495272
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     648 steps. Energy=    -533.7776849       time=       1.57
 Minus side of path:                     639 steps. Energy=    -533.3022531       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7776849  8.7374         -525.0402495  8.2620         -533.3022531   4.364   3.409  21.848   4.898
        Known (#11)                                             Known (#12)
 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= 0.0895 Dev= 0.09% S= 4.44 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     645 steps. Energy=    -533.9330584       time=       1.56
 Minus side of path:                     627 steps. Energy=    -533.7776849       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584 0.39316         -533.5399024 0.23778         -533.7776849   5.406   4.345   6.459  16.567
        Known (#1)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1122.5    
 decide> The unconnected minima in the chain and their distances are:
     2        5.29    13    13        9.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3883 Dev= 0.45% S= 6.18 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     656 steps. Energy=    -533.9330584       time=       1.60
 Minus side of path:                     647 steps. Energy=    -532.4369020       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584  1.5576         -532.3754170 0.61485E-01     -532.4369020   6.494   5.297  30.271   3.535
        Known (#13)                                             Known (#2)
 Unconnected minimum 13 found its way to F set.

 checkpair> Energies of the minima in the pair     1   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.8686 Dev= 2.77% S= 14.37 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.40
 isnewts> transition state is the same as number       11 energy=     -533.5399024338
 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:                     653 steps. Energy=    -533.9330584       time=       1.58
 Minus side of path:                     617 steps. Energy=    -533.7776849       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584 0.39316         -533.5399024 0.23778         -533.7776849   5.406   4.345   6.460  16.564
        Known (#1)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1149.4    
 decide> The unconnected minima in the chain and their distances are:
     7       10.48    11 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.3595 Dev= 3.35% S= 15.71 time= 0.56
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.53
 isnewts> transition state is the same as number        3 energy=     -531.7508883692
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1260.8    
 decide> The unconnected minima in the chain and their distances are:
    13       10.80    11 
 

 tryconnect> 105-iteration DNEB run for minima 11_S and 13_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.7000 Dev= 1.03% S= 15.46 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     907 steps. Energy=    -535.5910788       time=       2.37
 Minus side of path:                     650 steps. Energy=    -533.0095562       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5910788  11.413         -524.1785640  8.8310         -533.0095562  24.699  22.620   4.166  25.682
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1426.1    
 decide> The unconnected minima in the chain and their distances are:
     8        9.91    14    15        7.67    11 
 

 checkpair> Energies of the minima in the pair     8   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 8.8216 Dev= 0.14% S= 13.51 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     636 steps. Energy=    -535.5910788       time=       1.55
 Minus side of path:                     646 steps. Energy=    -535.9061614       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5910788  9.0919         -526.4992192  9.4069         -535.9061614   3.356   1.760  90.873   1.177
        Known (#14)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1748 Dev= 0.04% S= 7.74 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.91
 isnewts> transition state is the same as number       11 energy=     -533.5399024338
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1474.0    
 decide> The unconnected minima in the chain and their distances are:
     6       11.38    12 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.0492 Dev= 0.53% S= 15.77 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.57
 isnewts> transition state is the same as number        3 energy=     -531.7508883693
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1475.0    
 decide> The unconnected minima in the chain and their distances are:
     3       11.38    12 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 3.0102 Dev= 2.98% S= 15.92 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.89
 isnewts> transition state is the same as number        3 energy=     -531.7508883693
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1477.3    
 decide> The unconnected minima in the chain and their distances are:
     8       10.07    16    15        7.70     1 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 2.5534 Dev= 5.44% S= 16.17 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.29

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     659 steps. Energy=    -535.5910788       time=       1.61
 Minus side of path:                     662 steps. Energy=    -535.9061614       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5910788  5.8394         -529.7517095  6.1545         -535.9061614  18.855  10.167  15.379   6.958
        Known (#8)                                              Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1854 Dev= 0.08% S= 7.79 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     662 steps. Energy=    -533.9330584       time=       1.61
 Minus side of path:                     617 steps. Energy=    -533.0095562       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584 0.95294         -532.9801200 0.29436E-01     -533.0095562   8.163   7.703   4.023  26.595
        Known (#1)                                              Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -533.9330584 0.95294        -532.9801200 0.29436E-01    -533.0095562   8.163   7.703   4.023  26.595
  14     -533.0095562  8.8310        -524.1785640  11.413        -535.5910788  24.699  22.620   4.166  25.682
  15     -535.5910788  9.0919        -526.4992192  9.4069        -535.9061614   3.356   1.760  90.873   1.177
  16     -535.9061614  6.1545        -529.7517095  5.8394        -535.5910788  18.855  10.167  15.379   6.958
   3     -535.5910788  3.8402        -531.7508884  1.5514        -533.3022531  31.966  28.796   4.340  24.652
   5     -533.3022531  1.5514        -531.7508884  3.9475        -535.6984321  32.345  29.009   4.004  26.721
   1     -535.6984321  3.7111        -531.9873190  1.0008        -532.9881337  32.500  29.947   3.313  32.296
   9     -532.9881337  7.9904        -524.9977151  8.9353        -533.9330584   5.954   4.141   9.269  11.544
  12     -533.9330584  1.5576        -532.3754170 0.61485E-01    -532.4369020   6.494   5.297  30.271   3.535

 Number of TS in the path       =      9
 Number of cycles               =     13

 Elapsed time=                               247.77
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             70491 time=         138.45 %= 55.9
 OPTIM> # of energy+gradient+Hessian calls=      1181 time=          63.02 %= 25.4
