
 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 09:37:49
  [-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=    -535.3856662     RMS force=    0.9703395171E-06
 OPTIM> Final energy  =    -536.4786426     RMS force=    0.9109119542E-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=     5833.9    
 decide> The unconnected minima in the chain and their distances are:
     2       18.00     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.6605 Dev= 1.24% S= 22.83 time= 1.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.32

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     669 steps. Energy=    -534.9955734       time=       1.72
 Minus side of path:                     646 steps. Energy=    -534.7219901       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9955734  2.0936         -532.9019326  1.8201         -534.7219901  14.063  12.749   6.183  17.304
        *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=     1466.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.04     3     4        7.69     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.9896 Dev= 2.78% S= 15.53 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   9.86

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     541 steps. Energy=    -536.0668508       time=       1.33
 Minus side of path:                     579 steps. Energy=    -536.4786426       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0668508 0.11150         -535.9553473 0.52330         -536.4786426   3.291   3.200   5.302  20.180
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6109 Dev= 0.24% S= 8.01 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     790 steps. Energy=    -534.7219901       time=       2.11
 Minus side of path:                     634 steps. Energy=    -534.2238820       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901 0.91797         -533.8040167 0.41987         -534.2238820  12.673   6.416  10.281  10.408
        Known (#4)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1687.7    
 decide> The unconnected minima in the chain and their distances are:
     5       10.58     3     6        7.96     1 
 

 tryconnect> 105-iteration DNEB run for minima 3_U and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 2.9157 Dev= 4.82% S= 16.16 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.71

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     641 steps. Energy=    -535.8200500       time=       1.59
 Minus side of path:                     636 steps. Energy=    -535.5319183       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8200500  3.2110         -532.6090087  2.9229         -535.5319183  16.820  10.273  14.771   7.244
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5016 Dev= 0.12% S= 8.34 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.44

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     597 steps. Energy=    -534.2238820       time=       1.49
 Minus side of path:                     682 steps. Energy=    -534.7219901       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2238820 0.10554E-01     -534.2133283 0.50866         -534.7219901   7.235   6.404  10.937   9.784
        Known (#6)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2933.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.04     3     4        7.69     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0861 Dev= 5.81% S= 24.67 time= 37.13
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.69
 isnewts> transition state is the same as number        4 energy=     -532.6090086580
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     644 steps. Energy=    -535.8200500       time=       1.68
 Minus side of path:                     621 steps. Energy=    -535.5319183       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.8200500  3.2110         -532.6090087  2.9229         -535.5319183  16.820  10.275  14.760   7.249
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 4_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 595 RMS= 0.5259 Dev= 6.86% S= 9.10 time= 20.90
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     618 steps. Energy=    -535.9666195       time=       1.61
 Minus side of path:                     807 steps. Energy=    -534.7219901       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  8.2983         -527.6683136  7.0537         -534.7219901  13.016  11.067   2.168  49.351
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3375.3    
 decide> The unconnected minima in the chain and their distances are:
     5       10.58     3     6        7.96     1 
 

 tryconnect> 805-iteration DNEB run for minima 3_U and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.0862 Dev= 3.86% S= 23.08 time= 37.35
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.88
 isnewts> transition state is the same as number        4 energy=     -532.6090086580
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 630-iteration DNEB run for minima 1_S and 6_U using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 630 RMS= 1.4257 Dev= 9.07% S= 11.19 time= 23.39
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.66
 isnewts> transition state is the same as number        7 energy=     -527.6683136441
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     628 steps. Energy=    -535.9666195       time=       1.86
 Minus side of path:                     802 steps. Energy=    -534.7219901       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  8.2983         -527.6683136  7.0537         -534.7219901  13.016  11.067   2.170  49.314
        Known (#9)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3967.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.75     9     4        7.69     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.6055 Dev= 1.34% S= 19.44 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.55
 isnewts> transition state is the same as number        4 energy=     -532.6090086580
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 805 RMS= 0.6737 Dev= 6.92% S= 9.54 time= 38.30
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.36
 isnewts> transition state is the same as number        7 energy=     -527.6683136441
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     4200.6    
 decide> The unconnected minima in the chain and their distances are:
     5       13.91     9     6        7.96     1 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 8.6151 Dev= 0.87% S= 19.49 time= 1.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   6.44

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     574 steps. Energy=    -536.0668508       time=       1.43
 Minus side of path:                     637 steps. Energy=    -535.7491254       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0668508  2.7426         -533.3242667  2.4249         -535.7491254  12.145   9.655  11.447   9.347
        Known (#5)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0586 Dev= 4.98% S= 11.66 time= 37.49
 Following    3 images are candidates for TS:    8   14   21  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=   8.28
 isnewts> transition state is the same as number        7 energy=     -527.6683136441
 tryconnect> Will not repeat search for TS      2 same as TS      7
 isnewts> transition state is the same as number        5 energy=     -534.2133282574
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     724 steps. Energy=    -535.9666195       time=       1.90
 Minus side of path:                     605 steps. Energy=    -535.3856662       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195 0.69754         -535.2690760 0.11659         -535.3856662  14.795  13.865   2.481  43.135
        Known (#9)                                              Known (#1)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     704 steps. Energy=    -534.7219901       time=       1.82
 Minus side of path:                     613 steps. Energy=    -534.2238820       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7219901 0.50866         -534.2133283 0.10554E-01     -534.2238820   7.235   6.404  10.929   9.790
        Known (#4)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1125.5    
 decide> The unconnected minima in the chain and their distances are:
    10       10.40     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 2.5470 Dev= 1.75% S= 15.76 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.25

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     564 steps. Energy=    -534.5176851       time=       1.41
 Minus side of path:                     831 steps. Energy=    -534.7219901       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5176851 0.24651         -534.2711715 0.45082         -534.7219901  15.097  14.783   2.028  52.757
        *NEW* (Placed in 11)                                    Known (#4)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1051.2    
 decide> The unconnected minima in the chain and their distances are:
    10       10.17    11 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.8557 Dev= 1.40% S= 15.26 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.70

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     654 steps. Energy=    -535.0611128       time=       1.65
 Minus side of path:                     649 steps. Energy=    -534.6958842       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0611128  3.3619         -531.6992628  2.9966         -534.6958842  16.989  10.268  14.691   7.283
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2102.3    
 decide> The unconnected minima in the chain and their distances are:
    10       10.17    11 
 

 tryconnect> 805-iteration DNEB run for minima 10_F and 11_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.0515 Dev= 4.22% S= 20.72 time= 37.04
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.12
 isnewts> transition state is the same as number       13 energy=     -531.6992627555
 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:                     644 steps. Energy=    -535.0611128       time=       1.61
 Minus side of path:                     642 steps. Energy=    -534.6958842       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0611128  3.3619         -531.6992628  2.9966         -534.6958842  16.990  10.275  14.657   7.300
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2251.0    
 decide> The unconnected minima in the chain and their distances are:
    10       10.40     9 
 

 tryconnect> 805-iteration DNEB run for minima 9_S and 10_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.3679 Dev= 5.84% S= 22.91 time= 36.56
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.00

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     664 steps. Energy=    -535.0611128       time=       1.68
 Minus side of path:                     658 steps. Energy=    -534.6958842       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0611128  3.3619         -531.6992628  2.9966         -534.6958842  16.989  10.267  14.694   7.282
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2494.4    
 decide> The unconnected minima in the chain and their distances are:
    10       10.85    13    13        2.41    14    15       10.64    11 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2902 Dev= 0.05% S= 11.03 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     636 steps. Energy=    -534.6958842       time=       1.60
 Minus side of path:                     628 steps. Energy=    -535.7491254       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6958842 0.32975         -534.3661388  1.3830         -535.7491254  12.713  10.858   4.384  24.405
        Known (#13)                                             Known (#10)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5434 Dev= 0.72% S= 2.96 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=   2.67

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     601 steps. Energy=    -535.0611128       time=       1.50
 Minus side of path:                     635 steps. Energy=    -534.6958842       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0611128  8.6392         -526.4219221  8.2740         -534.6958842   2.842   2.406  49.536   2.160
        Known (#14)                                             Known (#13)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 11_S and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2171 Dev= 0.28% S= 11.12 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.28

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     644 steps. Energy=    -534.6958842       time=       1.62
 Minus side of path:                     626 steps. Energy=    -535.7491254       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6958842 0.32975         -534.3661388  1.3830         -535.7491254  12.713  10.858   4.394  24.351
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     16.844    
 decide> The unconnected minima in the chain and their distances are:
    16        2.56    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3337 Dev= 2.71% S= 3.23 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     583 steps. Energy=    -535.7491254       time=       1.45
 Minus side of path:                     606 steps. Energy=    -536.5625937       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7491254 0.51506E-01     -535.6976190 0.86497         -536.5625937   6.226   5.456  27.311   3.918
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     33.032    
 decide> The unconnected minima in the chain and their distances are:
    16        3.21     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0385 Dev= 0.02% S= 3.23 time= 0.29
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     637 steps. Energy=    -536.7304406       time=       1.61
 Minus side of path:                     600 steps. Energy=    -535.9666195       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.7304406 0.84659         -535.8838541 0.82765E-01     -535.9666195   6.642   5.678  24.955   4.288
        *NEW* (Placed in 18)                                    Known (#9)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     22.206    
 decide> The unconnected minima in the chain and their distances are:
    17        2.81    18 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0329 Dev= 0.02% S= 2.83 time= 0.29
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.83

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     574 steps. Energy=    -536.5625937       time=       1.43
 Minus side of path:                     617 steps. Energy=    -536.7304406       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5625937 0.15449         -536.4081073 0.32233         -536.7304406   2.909   2.811   4.842  22.098
        Known (#17)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -535.3856662 0.11659        -535.2690760 0.69754        -535.9666195  14.795  13.865   2.481  43.135
  20     -535.9666195 0.82765E-01    -535.8838541 0.84659        -536.7304406   6.642   5.678  24.955   4.288
  21     -536.7304406 0.32233        -536.4081073 0.15449        -536.5625937   2.909   2.811   4.842  22.098
  19     -536.5625937 0.86497        -535.6976190 0.51506E-01    -535.7491254   6.226   5.456  27.311   3.918
  18     -535.7491254  1.3830        -534.3661388 0.32975        -534.6958842  12.713  10.858   4.394  24.351
  15     -534.6958842  2.9966        -531.6992628  3.3619        -535.0611128  16.989  10.267  14.694   7.282
  17     -535.0611128  8.6392        -526.4219221  8.2740        -534.6958842   2.842   2.406  49.536   2.160
  16     -534.6958842 0.32975        -534.3661388  1.3830        -535.7491254  12.713  10.858   4.384  24.405
   9     -535.7491254  2.4249        -533.3242667  2.7426        -536.0668508  12.145   9.655  11.447   9.347
   2     -536.0668508 0.11150        -535.9553473 0.52330        -536.4786426   3.291   3.200   5.302  20.180

 Number of TS in the path       =     10
 Number of cycles               =     15

 Elapsed time=                               476.77
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            180441 time=         360.61 %= 75.6
 OPTIM> # of energy+gradient+Hessian calls=      1076 time=          60.47 %= 12.7
