
 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 09:31:37
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -446.9150620     RMS force=    0.9242415993E-06
 OPTIM> Final energy  =    -446.8219110     RMS force=    0.9466829844E-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=     8384.0    
 decide> The unconnected minima in the chain and their distances are:
     2       20.32     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0944 Dev= 0.32% S= 21.26 time= 9.52
 Following    2 images are candidates for TS:    2    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time= 160.16

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1375 steps. Energy=    -448.0303812       time=      15.21
 Minus side of path:                    1292 steps. Energy=    -446.8219110       time=      13.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0303812  2.0902         -445.9402214 0.88169         -446.8219110  23.483  19.035   6.875  31.708
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2092.9    
 decide> The unconnected minima in the chain and their distances are:
     3       12.79     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0456 Dev= 0.08% S= 12.85 time= 2.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  71.58

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1322 steps. Energy=    -446.9150620       time=      14.14
 Minus side of path:                    1547 steps. Energy=    -447.8969687       time=      18.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9150620 0.45804         -446.4570219  1.4399         -447.8969687  55.837  53.355   3.526  61.829
        Known (#1)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4185.9    
 decide> The unconnected minima in the chain and their distances are:
     3       12.79     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0112 Dev= 4.93% S= 15.09 time= 140.01
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  68.77
 isnewts> transition state is the same as number        2 energy=     -446.4570218999
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1331 steps. Energy=    -446.9150620       time=      14.89
 Minus side of path:                    1579 steps. Energy=    -447.8969687       time=      19.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.9150620 0.45804         -446.4570219  1.4399         -447.8969687  55.840  53.360   3.524  61.865
        Known (#1)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16768.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.32     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0168 Dev= 4.27% S= 26.44 time= 139.13
 Following    2 images are candidates for TS:    3   17  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  81.49
 isnewts> transition state is the same as number        2 energy=     -446.4570218994
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        1 energy=     -445.9402213981
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1389 steps. Energy=    -448.0303812       time=      15.07
 Minus side of path:                    1285 steps. Energy=    -446.8219110       time=      13.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0303812  2.0902         -445.9402214 0.88169         -446.8219110  23.483  19.035   6.876  31.705
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.11901E+06
 decide> The unconnected minima in the chain and their distances are:
     3       49.19     4 
 

 tryconnect> 490-iteration DNEB run for minima 3_F and 4_S using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0361 Dev= 1.93% S= 53.10 time= 51.44
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):         29
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        184
 DNEB run yielded 2 true transition state(s) time= 125.06
 isnewts> transition state is the same as number        2 energy=     -446.4570218999
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1308 steps. Energy=    -448.0303812       time=      14.62
 Minus side of path:                    1579 steps. Energy=    -449.0697861       time=      19.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0303812 0.45138         -447.5790060  1.4908         -449.0697861  56.537  54.044   3.609  60.404
        Known (#3)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 5 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3595.9    
 decide> The unconnected minima in the chain and their distances are:
     5       15.32     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0431 Dev= 0.09% S= 15.41 time= 4.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  43.28

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1257 steps. Energy=    -450.6612301       time=      13.77
 Minus side of path:                    1227 steps. Energy=    -447.8969687       time=      13.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6612301  2.8793         -447.7819374 0.11503         -447.8969687  22.795  21.982   6.675  32.661
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7191.8    
 decide> The unconnected minima in the chain and their distances are:
     5       15.32     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 805 RMS= 0.0094 Dev= 4.93% S= 17.55 time= 138.90
 Following    1 images are candidates for TS:    7  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  58.53
 isnewts> transition state is the same as number        6 energy=     -447.7819374410
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1246 steps. Energy=    -450.6612301       time=      13.54
 Minus side of path:                    1244 steps. Energy=    -447.8969687       time=      14.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6612301  2.8793         -447.7819374 0.11503         -447.8969687  22.795  21.982   6.671  32.679
        Known (#6)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     21250.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.70     6 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 6_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0884 Dev= 1.50% S= 29.08 time= 17.12
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  64.36

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1310 steps. Energy=    -451.7072349       time=      14.16
 Minus side of path:                    1231 steps. Energy=    -449.0697861       time=      13.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.7072349  2.7074         -448.9998077 0.69978E-01     -449.0697861  22.577  21.494   6.009  36.276
        *NEW* (Placed in 7)                                     Known (#5)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     14894.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.60     6 
 

 tryconnect> 245-iteration DNEB run for minima 6_S and 7_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0517 Dev= 0.22% S= 24.99 time= 12.84
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 144.07
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     26923.    
 decide> The unconnected minima in the chain and their distances are:
     7       29.97     4 
 

 tryconnect> 280-iteration DNEB run for minima 4_S and 7_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2564 Dev= 0.50% S= 31.00 time= 16.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  34.17
 isnewts> transition state is the same as number        6 energy=     -447.7819374400
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     29788.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.60     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5958316896E-01
 Double-ended search iterations= 805 RMS= 0.0058 Dev= 5.34% S= 28.43 time= 138.48
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        215
 DNEB run yielded 1 true transition state(s) time= 119.74

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1257 steps. Energy=    -451.9659931       time=      13.89
 Minus side of path:                    1288 steps. Energy=    -450.6612301       time=      14.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.9659931  3.0077         -448.9582780  1.7030         -450.6612301  32.715  30.806   4.224  51.607
        *NEW* (Placed in 8)                                     Known (#6)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     28972.    
 decide> The unconnected minima in the chain and their distances are:
     7       30.71     8 
 

 tryconnect> 315-iteration DNEB run for minima 7_F and 8_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0644 Dev= 0.64% S= 33.37 time= 21.24
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  65.48

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1330 steps. Energy=    -452.4664949       time=      14.26
 Minus side of path:                    1223 steps. Energy=    -451.7072349       time=      13.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.4664949  1.3408         -451.1257144 0.58152         -451.7072349  47.820  46.321   1.941 112.326
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     42500.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.70     6 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0265 Dev= 4.69% S= 32.36 time= 138.34
 Following    2 images are candidates for TS:    6   16  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=  44.25
 isnewts> transition state is the same as number        8 energy=     -448.9998077340
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1234 steps. Energy=    -449.0697861       time=      13.25
 Minus side of path:                    1317 steps. Energy=    -451.7072349       time=      14.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0697861 0.69978E-01     -448.9998077  2.7074         -451.7072349  22.577  21.494   6.005  36.300
        Known (#5)                                              Known (#7)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1238 steps. Energy=    -450.6612301       time=      13.38
 Minus side of path:                    1220 steps. Energy=    -451.7072349       time=      13.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6612301  1.2075         -449.4537764  2.2535         -451.7072349  24.854  24.605   2.418  90.148
        Known (#6)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -446.9150620 0.45804        -446.4570219  1.4399        -447.8969687  55.837  53.355   3.526  61.829
   6     -447.8969687 0.11503        -447.7819374  2.8793        -450.6612301  22.795  21.982   6.675  32.661
  12     -450.6612301  1.2075        -449.4537764  2.2535        -451.7072349  24.854  24.605   2.418  90.148
   8     -451.7072349  2.7074        -448.9998077 0.69978E-01    -449.0697861  22.577  21.494   6.009  36.276
   5     -449.0697861  1.4908        -447.5790060 0.45138        -448.0303812  56.537  54.044   3.609  60.404
   1     -448.0303812  2.0902        -445.9402214 0.88169        -446.8219110  23.483  19.035   6.875  31.708

 Number of TS in the path       =      6
 Number of cycles               =     13

 Elapsed time=                              2262.12
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            169380 time=        1260.92 %= 55.7
 OPTIM> # of energy+gradient+Hessian calls=      1880 time=         521.44 %= 23.1
