
 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 09:35:36
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -533.9518424     RMS force=    0.8498966795E-06
 OPTIM> Final energy  =    -534.2250045     RMS force=    0.9360332372E-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=     20438.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.34     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 280 RMS= 0.8886 Dev= 3.41% S= 104.83 time= 4.63
 Following    3 images are candidates for TS:    3    5    7  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         85
 Converged to TS (number of iterations):        231
 DNEB run yielded 3 true transition state(s) time=  39.31

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     620 steps. Energy=    -532.5781918       time=       1.50
 Minus side of path:                    1006 steps. Energy=    -534.8367195       time=       3.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5781918 0.44844         -532.1297509  2.7070         -534.8367195  30.053  23.057   4.307  24.846
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     642 steps. Energy=    -531.2958422       time=       1.64
 Minus side of path:                     879 steps. Energy=    -533.3378758       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2958422 0.44944         -530.8464034  2.4915         -533.3378758  16.433  10.884   3.027  35.352
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     744 steps. Energy=    -537.5519929       time=       1.91
 Minus side of path:                     641 steps. Energy=    -535.9222362       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.5519929  3.5511         -534.0009228  1.9213         -535.9222362  25.010  18.710   2.402  44.555
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     40877.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.34     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 805 RMS= 0.0436 Dev= 4.70% S= 148.03 time= 37.06
 Following    4 images are candidates for TS:    1    3   11   21  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):        125
 Converged to TS (number of iterations):        137
 DNEB run yielded 4 true transition state(s) time=  30.41

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     617 steps. Energy=    -533.5749738       time=       1.49
 Minus side of path:                     599 steps. Energy=    -533.8647712       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5749738 0.74685E-01     -533.5002892 0.36448         -533.8647712  11.130  10.757   2.891  37.006
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     619 steps. Energy=    -534.8367195       time=       1.50
 Minus side of path:                     590 steps. Energy=    -533.8647712       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8367195  1.3079         -533.5288134 0.33596         -533.8647712  11.995  11.807   2.188  48.911
        Known (#4)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     638 steps. Energy=    -532.5781918       time=       1.55
 Minus side of path:                     997 steps. Energy=    -534.8367195       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5781918 0.44844         -532.1297510  2.7070         -534.8367195  30.054  23.058   4.298  24.894
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     692 steps. Energy=    -537.7197852       time=       1.70
 Minus side of path:                     582 steps. Energy=    -535.4379723       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7197852  2.5795         -535.1402453 0.29773         -535.4379723  14.240  13.752   2.791  38.344
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 14 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      5 missing connections, weight=     22741.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.41    14    13       20.48     8     7       14.67    11    11        9.91     3     9        5.83     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 14_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0609 Dev= 0.24% S= 22.39 time= 2.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.43

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     623 steps. Energy=    -535.3662400       time=       1.51
 Minus side of path:                     616 steps. Energy=    -534.9399987       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3662400  1.2742         -534.0920288 0.84797         -534.9399987  14.373  12.855   4.017  26.638
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 8_U and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0445 Dev= 0.21% S= 20.96 time= 2.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.79

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     579 steps. Energy=    -535.9222362       time=       1.39
 Minus side of path:                     712 steps. Energy=    -537.7197852       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9222362 0.97437         -534.9478633  2.7719         -537.7197852  22.808  20.520   1.807  59.205
        Known (#8)                                              Known (#13)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 7_U and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1995 Dev= 0.77% S= 15.81 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.25

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     608 steps. Energy=    -535.1495209       time=       1.47
 Minus side of path:                     639 steps. Energy=    -537.5519929       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1495209 0.73833         -534.4111920  3.1408         -537.5519929   8.130   6.955  11.338   9.437
        *NEW* (Placed in 17)                                    Known (#7)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8304 Dev= 0.10% S= 14.98 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.40

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     987 steps. Energy=    -534.8367195       time=       2.65
 Minus side of path:                     582 steps. Energy=    -532.2713895       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8367195  2.6609         -532.1757799 0.95610E-01     -532.2713895  26.650  24.317   3.201  33.429
        Known (#4)                                              *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0570 Dev= 0.05% S= 5.89 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.21

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     582 steps. Energy=    -533.9518424       time=       1.40
 Minus side of path:                     595 steps. Energy=    -533.5749738       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9518424 0.38971         -533.5621284 0.12845E-01     -533.5749738   5.905   5.833   4.227  25.316
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      4 missing connections, weight=     8726.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.64    15    16       17.15    14    17       13.13    11    12        9.91     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3101 Dev= 0.09% S= 7.81 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.71

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     605 steps. Energy=    -534.2250045       time=       1.46
 Minus side of path:                     651 steps. Energy=    -535.3662400       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.2250045 0.55649E-01     -534.1693553  1.1969         -535.3662400   8.588   7.641   6.354  16.839
        Known (#2)                                              Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 14_U and 16_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0585 Dev= 0.18% S= 17.82 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     586 steps. Energy=    -535.4379723       time=       1.40
 Minus side of path:                     608 steps. Energy=    -535.2457314       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4379723  1.1639         -534.2740923 0.97164         -535.2457314  17.822  16.854   2.841  37.663
        Known (#14)                                             *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 11_U and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3857 Dev= 0.63% S= 13.69 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   9.03
 isnewts> transition state is the same as number        6 energy=     -532.1297509500
 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:                     616 steps. Energy=    -532.5781918       time=       1.49
 Minus side of path:                     986 steps. Energy=    -534.8367195       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5781918 0.44844         -532.1297509  2.7070         -534.8367195  30.060  23.071   4.265  25.086
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.8084 Dev= 2.15% S= 15.76 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.95

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     723 steps. Energy=    -534.4724593       time=       1.80
 Minus side of path:                     672 steps. Energy=    -534.8367195       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4724593  4.8597         -529.6127850  5.2239         -534.8367195  24.084  10.145  15.574   6.870
        *NEW* (Placed in 20)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     4004.0    
 decide> The unconnected minima in the chain and their distances are:
    16        3.74    19    17       15.81     3 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6148 Dev= 0.17% S= 3.81 time= 0.38
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.59

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     581 steps. Energy=    -534.9399987       time=       1.39
 Minus side of path:                     591 steps. Energy=    -535.2457314       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9399987 0.74840E-01     -534.8651586 0.38057         -535.2457314   5.324   3.737   6.656  16.075
        Known (#16)                                             Known (#19)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.0636 Dev= 1.08% S= 20.69 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.32

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     734 steps. Energy=    -533.7518842       time=       1.83
 Minus side of path:                     648 steps. Energy=    -532.5781918       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7518842  2.6639         -531.0880075  1.4902         -532.5781918  21.951  16.019   5.248  20.387
        *NEW* (Placed in 21)                                    Known (#3)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     4534.0    
 decide> The unconnected minima in the chain and their distances are:
    17       13.13    11    20        1.76     4 
 

 tryconnect> 805-iteration DNEB run for minima 11_U and 17_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0711 Dev= 4.42% S= 16.80 time= 37.25
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.29
 isnewts> transition state is the same as number        6 energy=     -532.1297509500
 tryconnect> Will not repeat search for TS      1 same as TS      6

 tryconnect> 70-iteration DNEB run for minima 4_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1848 Dev= 2.28% S= 2.31 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.43

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     564 steps. Energy=    -534.4724593       time=       1.35
 Minus side of path:                     595 steps. Energy=    -534.8367195       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4724593  8.3047         -526.1677623  8.6690         -534.8367195   2.854   1.761  62.884   1.702
        Known (#20)                                             Known (#4)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     4958.4    
 decide> The unconnected minima in the chain and their distances are:
     7       17.05     3 
 

 tryconnect> 175-iteration DNEB run for minima 3_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4071 Dev= 1.11% S= 22.46 time= 1.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.29

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     631 steps. Energy=    -532.5781918       time=       1.54
 Minus side of path:                     706 steps. Energy=    -535.0352490       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5781918 0.59263         -531.9855649  3.0497         -535.0352490  11.643   7.449   9.395  11.389
        Known (#3)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     3307.2    
 decide> The unconnected minima in the chain and their distances are:
     7       14.90    22 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 22_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.4501 Dev= 0.90% S= 19.77 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.45

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     939 steps. Energy=    -537.2935087       time=       2.49
 Minus side of path:                     602 steps. Energy=    -534.3187325       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2935087  3.5771         -533.7163923 0.60234         -534.3187325  30.270  23.802   5.480  19.526
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 24 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     4071.9    
 decide> The unconnected minima in the chain and their distances are:
     7       15.50    24    23        7.05    12 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 24_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.2796 Dev= 0.42% S= 16.91 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.11
 isnewts> transition state is the same as number       21 energy=     -533.7163922689
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     936 steps. Energy=    -537.2935087       time=       2.47
 Minus side of path:                     620 steps. Energy=    -534.3187325       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2935087  3.5771         -533.7163923 0.60234         -534.3187325  30.277  23.800   5.553  19.268
        Known (#23)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2587 Dev= 0.61% S= 7.55 time= 0.38
 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 23 ...
 Plus  side of path:                     647 steps. Energy=    -537.2935087       time=       1.58
 Minus side of path:                     621 steps. Energy=    -534.8367195       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2935087  3.1734         -534.1201211 0.71660         -534.8367195   8.107   7.058  11.521   9.287
        Known (#23)                                             Known (#12)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 24 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     4619.4    
 decide> The unconnected minima in the chain and their distances are:
    17       16.65    22 
 

 tryconnect> 140-iteration DNEB run for minima 17_F and 22_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3369 Dev= 0.65% S= 21.61 time= 1.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.20

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     628 steps. Energy=    -535.1495209       time=       1.53
 Minus side of path:                     591 steps. Energy=    -537.5519929       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1495209 0.46821         -534.6813079  2.8707         -537.5519929   8.166   6.953  11.501   9.303
        Known (#17)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     5137.1    
 decide> The unconnected minima in the chain and their distances are:
    17       17.25    24 
 

 tryconnect> 175-iteration DNEB run for minima 17_F and 24_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2186 Dev= 0.83% S= 19.56 time= 1.87
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   5.91

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     879 steps. Energy=    -537.2935087       time=       2.29
 Minus side of path:                     602 steps. Energy=    -537.5519929       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.2935087  2.8852         -534.4083083  3.1437         -537.5519929  32.062  26.116   5.177  20.667
        Known (#23)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -533.9518424 0.38971        -533.5621284 0.12845E-01    -533.5749738   5.905   5.833   4.227  25.316
   4     -533.5749738 0.74685E-01    -533.5002892 0.36448        -533.8647712  11.130  10.757   2.891  37.006
   5     -533.8647712 0.33596        -533.5288134  1.3079        -534.8367195  11.995  11.807   2.188  48.911
  19     -534.8367195  8.6690        -526.1677623  8.3047        -534.4724593   2.854   1.761  62.884   1.702
  16     -534.4724593  4.8597        -529.6127850  5.2239        -534.8367195  24.084  10.145  15.574   6.870
  23     -534.8367195 0.71660        -534.1201211  3.1734        -537.2935087   8.107   7.058  11.521   9.287
  25     -537.2935087  2.8852        -534.4083083  3.1437        -537.5519929  32.062  26.116   5.177  20.667
   3     -537.5519929  3.5511        -534.0009228  1.9213        -535.9222362  25.010  18.710   2.402  44.555
   9     -535.9222362 0.97437        -534.9478633  2.7719        -537.7197852  22.808  20.520   1.807  59.205
   7     -537.7197852  2.5795        -535.1402453 0.29773        -535.4379723  14.240  13.752   2.791  38.344
  14     -535.4379723  1.1639        -534.2740923 0.97164        -535.2457314  17.822  16.854   2.841  37.663
  17     -535.2457314 0.38057        -534.8651586 0.74840E-01    -534.9399987   5.324   3.737   6.656  16.075
   8     -534.9399987 0.84797        -534.0920288  1.2742        -535.3662400  14.373  12.855   4.017  26.638
  13     -535.3662400  1.1969        -534.1693553 0.55649E-01    -534.2250045   8.588   7.641   6.354  16.839

 Number of TS in the path       =     14
 Number of cycles               =     11

 Elapsed time=                               363.09
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            102207 time=         202.09 %= 55.7
 OPTIM> # of energy+gradient+Hessian calls=      1713 time=          91.74 %= 25.3
