
 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 09:33:04
  [-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=    -531.0522576     RMS force=    0.8695091234E-06
 OPTIM> Final energy  =    -530.4518844     RMS force=    0.9466231169E-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=     18733.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Cold fusion diagnosed - step discarded, energy, limit=    -1055899.658        -1000000.000    
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 228 RMS= 59511856775.4436 Dev= 20.55% S= 32.93 time= 2.10
 Following    2 images are candidates for TS:    3    5  
 Failed to converge to TS (number of iterations):        251
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 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  71.49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     37466.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Cold fusion diagnosed - step discarded, energy, limit=    -1209552.374        -1000000.000    
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 245 RMS= 464770375016.2476 Dev= 45.12% S= 38.92 time= 6.74
 Following    3 images are candidates for TS:   12   14   16  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         88
 DNEB run yielded 3 true transition state(s) time=  21.00
 tryconnect> Transition state with energy      559.3720008     ignored
 tryconnect> Transition state with energy     -440.8662803     ignored

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     620 steps. Energy=    -532.4532641       time=       1.64
 Minus side of path:                     996 steps. Energy=    -535.4391958       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641  2.8306         -529.6226371  5.8166         -535.4391958  27.439  21.591   2.490  42.970
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     17661.    
 decide> The unconnected minima in the chain and their distances are:
     2        6.61     3     4       25.90     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= 0.2475 Dev= 0.05% S= 6.79 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     605 steps. Energy=    -532.2091826       time=       1.67
 Minus side of path:                     567 steps. Energy=    -531.8521535       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2091826 0.42871         -531.7804676 0.71686E-01     -531.8521535   3.129   2.953  23.568   4.540
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.8148 Dev= 1.49% S= 32.88 time= 3.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=  18.34

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     585 steps. Energy=    -534.1838070       time=       1.60
 Minus side of path:                     623 steps. Energy=    -534.2050466       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1838070 0.36436E-02     -534.1801635 0.24883E-01     -534.2050466   4.829   4.772   3.160  33.865
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     10615.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.99     6     5        4.35     3     4        9.78     8     7       21.16     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= 0.2648 Dev= 0.12% S= 5.15 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     606 steps. Energy=    -530.4397908       time=       1.58
 Minus side of path:                     598 steps. Energy=    -531.8521535       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4397908 0.10770         -530.3320941  1.5201         -531.8521535   5.374   4.931   4.692  22.803
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1070 Dev= 0.19% S= 4.43 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     608 steps. Energy=    -532.4532641       time=       1.60
 Minus side of path:                     589 steps. Energy=    -532.2091826       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641 0.26250         -532.1907646 0.18418E-01     -532.2091826   4.544   4.352  14.598   7.330
        Known (#3)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2467 Dev= 0.05% S= 9.96 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.40

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     617 steps. Energy=    -534.1851564       time=       1.71
 Minus side of path:                     689 steps. Energy=    -535.4391958       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1851564 0.11011         -534.0750459  1.3641         -535.4391958   8.527   7.665   5.249  20.383
        *NEW* (Placed in 10)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.8993 Dev= 1.12% S= 27.37 time= 2.55
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        248
 DNEB run yielded 1 true transition state(s) time=  27.80

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     628 steps. Energy=    -533.2942620       time=       1.56
 Minus side of path:                     608 steps. Energy=    -533.1603170       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2942620 0.13984         -533.1544261 0.58908E-02     -533.1603170   2.960   2.886   3.749  28.538
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     11506.    
 decide> The unconnected minima in the chain and their distances are:
     2        0.95     9    10        6.56     8     8       22.39     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0038 Dev= 0.01% S= 0.95 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.52

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     580 steps. Energy=    -530.4518844       time=       1.42
 Minus side of path:                     517 steps. Energy=    -530.4397908       time=       1.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4518844 0.12406E-01     -530.4394786 0.31227E-03     -530.4397908   0.950   0.950   7.226  14.808
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0430 Dev= 0.01% S= 6.57 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=   4.34

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     610 steps. Energy=    -534.1851564       time=       1.50
 Minus side of path:                     600 steps. Energy=    -534.1488063       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1851564 0.37467E-01     -534.1476890 0.11173E-02     -534.1488063   2.125   2.094   4.015  26.650
        Known (#10)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 8_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 1.6006 Dev= 0.80% S= 28.44 time= 2.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.58

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     626 steps. Energy=    -533.0950664       time=       1.55
 Minus side of path:                     777 steps. Energy=    -534.0997147       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0950664 0.31716E-01     -533.0633499  1.0364         -534.0997147   7.376   6.688   3.017  35.467
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     10556.    
 decide> The unconnected minima in the chain and their distances are:
    10       10.33    15    14       21.15     1 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.8217 Dev= 1.74% S= 16.03 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.06

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     693 steps. Energy=    -534.1838070       time=       1.74
 Minus side of path:                     848 steps. Energy=    -534.0997147       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1838070  2.0577         -532.1260929  1.9736         -534.0997147  25.663  14.474   6.011  17.800
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 14_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1912 Dev= 0.22% S= 22.86 time= 2.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.31

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     615 steps. Energy=    -531.4901714       time=       1.51
 Minus side of path:                     633 steps. Energy=    -531.0522576       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4901714 0.61154         -530.8786356 0.17362         -531.0522576   7.120   5.840  27.645   3.871
        *NEW* (Placed in 18)                                    Known (#1)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     5967.8    
 decide> The unconnected minima in the chain and their distances are:
    10        2.92    17    16       18.11    18 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6225 Dev= 0.74% S= 3.63 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.26

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     613 steps. Energy=    -533.8095693       time=       1.51
 Minus side of path:                     782 steps. Energy=    -534.0997147       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8095693 0.28136E-01     -533.7814330 0.31828         -534.0997147  12.096  11.284   3.444  31.065
        *NEW* (Placed in 19)                                    Known (#17)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 16_U and 18_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1369 Dev= 0.37% S= 18.97 time= 1.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   8.42

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     643 steps. Energy=    -534.1838070       time=       1.61
 Minus side of path:                     652 steps. Energy=    -533.4619401       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1838070 0.77452         -533.4092906 0.52650E-01     -533.4619401   3.103   2.972  34.247   3.124
        Known (#16)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     5585.6    
 decide> The unconnected minima in the chain and their distances are:
    13        3.68    17    20       17.69    18 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.5197 Dev= 0.97% S= 4.69 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.17
 isnewts> transition state is the same as number       13 energy=     -533.7814329785
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     785 steps. Energy=    -534.0997147       time=       2.07
 Minus side of path:                     619 steps. Energy=    -533.8095693       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0997147 0.31828         -533.7814330 0.28136E-01     -533.8095693  12.096  11.284   3.438  31.123
        Known (#17)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 18_S and 20_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2404 Dev= 0.25% S= 18.46 time= 1.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=  15.67

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     832 steps. Energy=    -533.4619401       time=       2.17
 Minus side of path:                     653 steps. Energy=    -531.9562403       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4619401  3.0881         -530.3738755  1.5824         -531.9562403  20.711  17.751   2.163  49.463
        Known (#20)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     64.902    
 decide> The unconnected minima in the chain and their distances are:
    10        2.92    17    21        2.47    18 
 

 tryconnect> 210-iteration DNEB run for minima 10_F and 17_U using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.2011 Dev= 2.29% S= 3.99 time= 2.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     642 steps. Energy=    -534.2050466       time=       1.58
 Minus side of path:                     807 steps. Energy=    -534.0997147       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2050466  8.3982         -525.8068315  8.2929         -534.0997147   8.157   7.702   5.468  19.567
        Known (#8)                                              Known (#17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 18_S and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0526 Dev= 0.28% S= 2.52 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.39

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     561 steps. Energy=    -531.4901714       time=       1.35
 Minus side of path:                     617 steps. Energy=    -531.9562403       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4901714 0.30298E-02     -531.4871416 0.46910         -531.9562403   2.514   2.466  30.551   3.502
        Known (#18)                                             Known (#21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     74.850    
 decide> The unconnected minima in the chain and their distances are:
    10        2.92    17 
 

 tryconnect> 420-iteration DNEB run for minima 10_F and 17_S using 12 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 420 RMS= 0.6370 Dev= 3.26% S= 4.38 time= 10.11
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.53

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     619 steps. Energy=    -534.0997147       time=       1.52
 Minus side of path:                     646 steps. Energy=    -534.1851564       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0997147  9.5983         -524.5013679  9.6838         -534.1851564   6.020   2.922  24.967   4.286
        Known (#17)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -531.0522576 0.17362        -530.8786356 0.61154        -531.4901714   7.120   5.840  27.645   3.871
  18     -531.4901714 0.30298E-02    -531.4871416 0.46910        -531.9562403   2.514   2.466  30.551   3.502
  16     -531.9562403  1.5824        -530.3738755  3.0881        -533.4619401  20.711  17.751   2.163  49.463
  14     -533.4619401 0.52650E-01    -533.4092906 0.77452        -534.1838070   3.103   2.972  34.247   3.124
  11     -534.1838070  2.0577        -532.1260929  1.9736        -534.0997147  25.663  14.474   6.011  17.800
  19     -534.0997147  9.5983        -524.5013679  9.6838        -534.1851564   6.020   2.922  24.967   4.286
   6     -534.1851564 0.11011        -534.0750459  1.3641        -535.4391958   8.527   7.665   5.249  20.383
   1     -535.4391958  5.8166        -529.6226371  2.8306        -532.4532641  27.439  21.591   2.490  42.970
   5     -532.4532641 0.26250        -532.1907646 0.18418E-01    -532.2091826   4.544   4.352  14.598   7.330
   2     -532.2091826 0.42871        -531.7804676 0.71686E-01    -531.8521535   3.129   2.953  23.568   4.540
   4     -531.8521535  1.5201        -530.3320941 0.10770        -530.4397908   5.374   4.931   4.692  22.803
   8     -530.4397908 0.31227E-03    -530.4394786 0.12406E-01    -530.4518844   0.950   0.950   7.226  14.808

 Number of TS in the path       =     12
 Number of cycles               =     10

 Elapsed time=                               342.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             76330 time=         153.05 %= 44.7
 OPTIM> # of energy+gradient+Hessian calls=      1963 time=         112.30 %= 32.8
