
 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 05/23/2012 at 21:47:14
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
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>  654 Cartesian coordinates will be optimised for  218 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 =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 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.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -446.5430051     RMS force=    0.8750426765E-06
 OPTIM> Final energy  =    -447.8492975     RMS force=    0.9454902571E-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=    0.36350E+06
 decide> The unconnected minima in the chain and their distances are:
     2       71.37     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 735 RMS= 0.0309 Dev= 2.89% S= 85.44 time= 117.75
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        220
 DNEB run yielded 1 true transition state(s) time= 130.53

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1328 steps. Energy=    -446.5430051       time=      14.70
 Minus side of path:                    1495 steps. Energy=    -446.8294173       time=      17.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.5430051 0.19567         -446.3473377 0.48208         -446.8294173  38.914  35.737   2.006 108.680
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.34263E+06
 decide> The unconnected minima in the chain and their distances are:
     2       69.97     3 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 3_S using 20 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 700 RMS= 0.2433 Dev= 1.32% S= 88.03 time= 104.99
 Following    2 images are candidates for TS:   10   14  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 297.76
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.68526E+06
 decide> The unconnected minima in the chain and their distances are:
     2       69.97     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.0862 Dev= 0.83% S= 89.45 time= 138.34
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):        240
 DNEB run yielded 1 true transition state(s) time= 131.03

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1279 steps. Energy=    -448.3540200       time=      13.30
 Minus side of path:                    1424 steps. Energy=    -448.4933302       time=      15.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3540200 0.21864         -448.1353752 0.35795         -448.4933302  24.108  22.731   1.808 120.575
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.38408E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.52     4     4       13.83     3 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 4_U using 21 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 757 RMS= 0.4167 Dev= 0.31% S= 96.48 time= 118.67
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        159
 DNEB run yielded 1 true transition state(s) time=  90.88

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1323 steps. Energy=    -448.3449780       time=      17.73
 Minus side of path:                    1294 steps. Energy=    -445.1876095       time=      16.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3449780  3.2230         -445.1219937 0.65616E-01     -445.1876095  17.606  10.208   4.308  50.607
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 4_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0549 Dev= 0.20% S= 13.95 time= 4.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  30.78

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1398 steps. Energy=    -448.3540200       time=      18.66
 Minus side of path:                    1326 steps. Energy=    -446.8294173       time=      15.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3540200  1.7860         -446.5680450 0.26137         -446.8294173  36.840  13.920   2.708  80.505
        Known (#4)                                              Known (#3)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.25440E+06
 decide> The unconnected minima in the chain and their distances are:
     2       61.12     7     7       29.65     5 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 7_U using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 630 RMS= 0.0438 Dev= 2.19% S= 68.35 time= 85.58
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        216
 DNEB run yielded 1 true transition state(s) time= 115.25

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1231 steps. Energy=    -449.7583734       time=      13.07
 Minus side of path:                    1238 steps. Energy=    -450.0190321       time=      13.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.7583734 0.81833E-01     -449.6765402 0.34249         -450.0190321  15.355  13.868   3.727  58.497
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 5_S and 7_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2721 Dev= 1.87% S= 32.60 time= 16.91
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 127.88
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=    0.23063E+06
 decide> The unconnected minima in the chain and their distances are:
     2       44.97     8     8       47.21     6     6       32.54     5 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 8_U using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0441 Dev= 1.72% S= 48.24 time= 44.52
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):        107
 DNEB run yielded 2 true transition state(s) time=  81.26

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1575 steps. Energy=    -450.2175197       time=      18.04
 Minus side of path:                    1336 steps. Energy=    -447.8492975       time=      14.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2175197  2.9491         -447.2683916 0.58091         -447.8492975  47.727  46.778   1.490 146.276
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1262 steps. Energy=    -450.2175197       time=      13.12
 Minus side of path:                    1275 steps. Energy=    -449.7583734       time=      13.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2175197 0.75936         -449.4581613 0.30021         -449.7583734  11.908  11.689   3.810  57.223
        Known (#10)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 490-iteration DNEB run for minima 6_U and 8_F using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0500 Dev= 0.29% S= 49.91 time= 51.64
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  47.90

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1251 steps. Energy=    -448.3449780       time=      12.92
 Minus side of path:                    1958 steps. Energy=    -451.3766773       time=      25.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3449780 0.13742E-01     -448.3312362  3.0454         -451.3766773  45.917  41.761   1.622 134.366
        Known (#6)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 5_S and 6_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0760 Dev= 0.90% S= 35.08 time= 21.32
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 128.47
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     43746.    
 decide> The unconnected minima in the chain and their distances are:
     9       20.80    11     7       32.63     3 
 

 tryconnect> 210-iteration DNEB run for minima 9_F and 11_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0892 Dev= 0.15% S= 20.97 time= 9.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.37

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1306 steps. Energy=    -451.3766773       time=      13.86
 Minus side of path:                    1276 steps. Energy=    -450.0190321       time=      13.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3766773  1.4361         -449.9405828 0.78449E-01     -450.0190321  21.882  20.797   1.619 134.635
        Known (#11)                                             Known (#9)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 3_S and 7_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0851 Dev= 1.45% S= 36.36 time= 21.28
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):        217
 DNEB run yielded 2 true transition state(s) time= 144.44
 isnewts> transition state is the same as number        4 energy=     -446.5680449697
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1391 steps. Energy=    -448.3540200       time=      15.02
 Minus side of path:                    1342 steps. Energy=    -446.8294173       time=      14.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3540200  1.7860         -446.5680450 0.26137         -446.8294173  36.839  13.918   2.706  80.571
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1558 steps. Energy=    -451.4287545       time=      17.87
 Minus side of path:                    1267 steps. Energy=    -448.3540200       time=      13.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.4287545  3.3849         -448.0438694 0.31015         -448.3540200  53.766  51.517   1.635 133.329
        *NEW* (Placed in 12)                                    Known (#4)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     45460.    
 decide> The unconnected minima in the chain and their distances are:
     6       35.69     3 
 

 tryconnect> 350-iteration DNEB run for minima 3_S and 6_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0346 Dev= 0.97% S= 38.29 time= 26.23
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):        197
 DNEB run yielded 2 true transition state(s) time= 134.93
 isnewts> transition state is the same as number        4 energy=     -446.5680449684
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       11 energy=     -448.0438693562
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1252 steps. Energy=    -448.3540200       time=      13.09
 Minus side of path:                    1572 steps. Energy=    -451.4287545       time=      17.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3540200 0.31015         -448.0438694  3.3849         -451.4287545  53.762  51.512   1.635 133.358
        Known (#4)                                              Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     50353.    
 decide> The unconnected minima in the chain and their distances are:
     7       36.93     4 
 

 tryconnect> 385-iteration DNEB run for minima 4_S and 7_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0463 Dev= 2.94% S= 42.20 time= 31.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=  97.55
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     52132.    
 decide> The unconnected minima in the chain and their distances are:
     7       29.65     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 7_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0988 Dev= 4.60% S= 39.36 time= 138.36
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        218
 DNEB run yielded 1 true transition state(s) time= 119.60
 isnewts> transition state is the same as number       11 energy=     -448.0438693532
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     68915.    
 decide> The unconnected minima in the chain and their distances are:
     6       32.54     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 6_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0276 Dev= 4.84% S= 39.74 time= 138.33
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        223
 DNEB run yielded 1 true transition state(s) time= 120.32
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     68917.    
 decide> The unconnected minima in the chain and their distances are:
     6       41.00     4 
 

 tryconnect> 420-iteration DNEB run for minima 4_S and 6_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0290 Dev= 1.78% S= 44.65 time= 37.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  80.93
 isnewts> transition state is the same as number       11 energy=     -448.0438693507
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     69505.    
 decide> The unconnected minima in the chain and their distances are:
     7       32.63     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 7_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0265 Dev= 6.32% S= 48.44 time= 138.08
 Following    2 images are candidates for TS:    1    8  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):        148
 DNEB run yielded 2 true transition state(s) time= 109.49
 isnewts> transition state is the same as number        4 energy=     -446.5680449696
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      2 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     75782.    
 decide> The unconnected minima in the chain and their distances are:
     6       42.32     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 6_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 420 RMS= 0.0412 Dev= 0.69% S= 45.64 time= 37.88
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 126.26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     81206.    
 decide> The unconnected minima in the chain and their distances are:
     7       43.30     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 7_F using 12 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 420 RMS= 0.0722 Dev= 0.79% S= 47.33 time= 37.86
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        199
 DNEB run yielded 1 true transition state(s) time= 103.04

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    2502 steps. Energy=    -453.6163090       time=      36.68
 Minus side of path:                    1286 steps. Energy=    -448.3449780       time=      13.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.6163090  5.4111         -448.2051660 0.13981         -448.3449780  85.255  81.154   1.706 127.768
        *NEW* (Placed in 13)                                    Known (#6)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     90921.    
 decide> The unconnected minima in the chain and their distances are:
     6       35.69     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 6_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 805 RMS= 0.0228 Dev= 4.99% S= 44.11 time= 138.06
 Following    3 images are candidates for TS:    1    4    8  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):        148
 Converged to TS (number of iterations):        155
 DNEB run yielded 3 true transition state(s) time= 190.00
 isnewts> transition state is the same as number        4 energy=     -446.5680449698
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        2 energy=     -448.1353751763
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      3 same as TS     11

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1294 steps. Energy=    -448.3540200       time=      13.52
 Minus side of path:                    1421 steps. Energy=    -448.4933302       time=      15.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3540200 0.21864         -448.1353752 0.35795         -448.4933302  24.109  22.732   1.808 120.546
        Known (#4)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=    0.10071E+06
 decide> The unconnected minima in the chain and their distances are:
     7       36.93     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 7_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0099 Dev= 5.01% S= 46.13 time= 138.16
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  75.08
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=    0.13783E+06
 decide> The unconnected minima in the chain and their distances are:
     6       41.00     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 6_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2729573622E-01
 Double-ended search iterations= 805 RMS= 0.0260 Dev= 4.29% S= 49.57 time= 138.06
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=  86.31
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.15156E+06
 decide> The unconnected minima in the chain and their distances are:
     6       42.32     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0211 Dev= 8.23% S= 55.12 time= 138.60
 Following    2 images are candidates for TS:    7   10  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        203
 DNEB run yielded 1 true transition state(s) time= 231.30
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.16241E+06
 decide> The unconnected minima in the chain and their distances are:
     7       43.30     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4446187806E-01
 Double-ended search iterations= 805 RMS= 0.0459 Dev= 5.11% S= 59.51 time= 138.59
 Following    2 images are candidates for TS:    7   10  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time= 197.27
 isnewts> transition state is the same as number       13 energy=     -448.2051660238
 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:                    2590 steps. Energy=    -453.6163090       time=      38.82
 Minus side of path:                    1254 steps. Energy=    -448.3449780       time=      12.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.6163090  5.4111         -448.2051660 0.13981         -448.3449780  85.266  81.168   1.716 127.052
        Known (#13)                                             Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.23546E+06
 decide> The unconnected minima in the chain and their distances are:
    11       61.75     3 
 

 tryconnect> 630-iteration DNEB run for minima 3_S and 11_F using 18 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1505637004    
 Double-ended search iterations= 630 RMS= 0.0801 Dev= 2.21% S= 76.37 time= 85.11
 Following    3 images are candidates for TS:    3    6   11  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 391.10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=    0.27509E+06
 decide> The unconnected minima in the chain and their distances are:
    11       65.04     5 
 

 tryconnect> 665-iteration DNEB run for minima 5_S and 11_F using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7242371427E-01
 Double-ended search iterations= 665 RMS= 0.0469 Dev= 4.47% S= 77.47 time= 95.02
 Following    2 images are candidates for TS:    7   10  
 Converged to TS (number of iterations):        238
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 238.41
 isnewts> transition state is the same as number       13 energy=     -448.2051660239
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.28079E+06
 decide> The unconnected minima in the chain and their distances are:
    11       65.48     4 
 

 tryconnect> 665-iteration DNEB run for minima 4_S and 11_F using 19 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 665 RMS= 0.0692 Dev= 0.58% S= 76.88 time= 94.70
 Following    3 images are candidates for TS:    4    7   11  
 Converged to TS (number of iterations):        175
 Converged to TS (number of iterations):        139
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 280.87
 isnewts> transition state is the same as number       11 energy=     -448.0438693506
 tryconnect> Will not repeat search for TS      1 same as TS     11

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1282 steps. Energy=    -448.3379230       time=      13.39
 Minus side of path:                    1904 steps. Energy=    -451.4287545       time=      23.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3379230 0.35305         -447.9848749  3.4439         -451.4287545  48.714  44.034   1.757 124.043
        *NEW* (Placed in 14)                                    Known (#12)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     41103.    
 decide> The unconnected minima in the chain and their distances are:
     7       34.51    14 
 

 tryconnect> 350-iteration DNEB run for minima 7_F and 14_S using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.4524 Dev= 3.21% S= 36.74 time= 26.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  81.42

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1269 steps. Energy=    -448.3379230       time=      13.19
 Minus side of path:                    1321 steps. Energy=    -448.3449780       time=      13.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.3379230 0.14316         -448.1947592 0.15022         -448.3449780  40.150  39.231   1.953 111.619
        Known (#14)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -446.5430051 0.19567        -446.3473377 0.48208        -446.8294173  38.914  35.737   2.006 108.680
   4     -446.8294173 0.26137        -446.5680450  1.7860        -448.3540200  36.840  13.920   2.708  80.505
  11     -448.3540200 0.31015        -448.0438694  3.3849        -451.4287545  53.766  51.517   1.635 133.329
  16     -451.4287545  3.4439        -447.9848749 0.35305        -448.3379230  48.714  44.034   1.757 124.043
  17     -448.3379230 0.14316        -448.1947592 0.15022        -448.3449780  40.150  39.231   1.953 111.619
   8     -448.3449780 0.13742E-01    -448.3312362  3.0454        -451.3766773  45.917  41.761   1.622 134.366
   9     -451.3766773  1.4361        -449.9405828 0.78449E-01    -450.0190321  21.882  20.797   1.619 134.635
   5     -450.0190321 0.34249        -449.6765402 0.81833E-01    -449.7583734  15.355  13.868   3.727  58.497
   7     -449.7583734 0.30021        -449.4581613 0.75936        -450.2175197  11.908  11.689   3.810  57.223
   6     -450.2175197  2.9491        -447.2683916 0.58091        -447.8492975  47.727  46.778   1.490 146.276

 Number of TS in the path       =     10
 Number of cycles               =     24

 Elapsed time=                              6895.28
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            441359 time=        3276.02 %= 47.5
 OPTIM> # of energy+gradient+Hessian calls=      7356 time=        2014.26 %= 29.2
