
 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 21:20:38
  [-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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -455.8682431     RMS force=    0.9645651013E-06
 OPTIM> Final energy  =    -455.5444822     RMS force=    0.9927468415E-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=     12995.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.51     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0875 Dev= 2.19% S= 27.25 time= 13.13
 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= 133.38
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     25990.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.51     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0543 Dev= 4.70% S= 34.00 time= 138.03
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  51.09

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1233 steps. Energy=    -460.3386996       time=      12.60
 Minus side of path:                    1203 steps. Energy=    -458.5656474       time=      12.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.3386996  7.4770         -452.8617033  5.7039         -458.5656474  19.677  18.756   7.226  30.170
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     81120.    
 decide> The unconnected minima in the chain and their distances are:
     2       39.98     3     3       25.82     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 3_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0367 Dev= 2.02% S= 43.43 time= 31.91
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         80
 DNEB run yielded 2 true transition state(s) time=  71.21

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1440 steps. Energy=    -456.5911480       time=      15.61
 Minus side of path:                    1349 steps. Energy=    -455.5444822       time=      14.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480  1.6663         -454.9248061 0.61968         -455.5444822  25.591  25.027   2.477  88.021
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1241 steps. Energy=    -456.5911480       time=      12.60
 Minus side of path:                    1805 steps. Energy=    -460.6408436       time=      22.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480 0.20434E-01     -456.5707140  4.0701         -460.6408436  21.736  20.428   1.616 134.872
        Known (#5)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3925 Dev= 2.00% S= 29.76 time= 13.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  55.12

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1246 steps. Energy=    -460.3386996       time=      12.66
 Minus side of path:                    1210 steps. Energy=    -460.6408436       time=      12.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.3386996 0.42235         -459.9163519 0.72449         -460.6408436   8.800   8.337  18.775  11.611
        Known (#3)                                              Known (#6)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     831.23    
 decide> The unconnected minima in the chain and their distances are:
     5        9.40     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9433 Dev= 1.54% S= 10.96 time= 1.32
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=  89.61

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1270 steps. Energy=    -458.0583734       time=      13.02
 Minus side of path:                    1198 steps. Energy=    -455.8682431       time=      11.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.0583734  2.4349         -455.6234590 0.24478         -455.8682431  22.799  21.426   1.835 118.799
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1533.9    
 decide> The unconnected minima in the chain and their distances are:
     6       11.53     7 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.6803 Dev= 1.20% S= 13.26 time= 2.64
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.00
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1662.5    
 decide> The unconnected minima in the chain and their distances are:
     5        9.40     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 5_F using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 735 RMS= 0.0818 Dev= 5.45% S= 28.83 time= 116.56
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  42.23

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1239 steps. Energy=    -460.6408436       time=      12.61
 Minus side of path:                    1224 steps. Energy=    -458.8646876       time=      12.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436  7.4849         -453.1559669  5.7087         -458.8646876  19.699  18.803   7.156  30.465
        Known (#6)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2493.7    
 decide> The unconnected minima in the chain and their distances are:
     5        9.40     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.0792 Dev= 4.67% S= 22.73 time= 137.90
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  47.43
 isnewts> transition state is the same as number        6 energy=     -453.1559668944
 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:                    1265 steps. Energy=    -460.6408436       time=      13.06
 Minus side of path:                    1244 steps. Energy=    -458.8646876       time=      12.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436  7.4849         -453.1559669  5.7087         -458.8646876  19.700  18.805   7.155  30.469
        Known (#6)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2937.6    
 decide> The unconnected minima in the chain and their distances are:
     3       14.32     7 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 7_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 2.0802 Dev= 1.08% S= 16.92 time= 4.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  38.16

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1223 steps. Energy=    -458.0583734       time=      12.33
 Minus side of path:                    1201 steps. Energy=    -457.7756093       time=      12.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.0583734 0.68883         -457.3695464 0.40606         -457.7756093   9.337   8.435  18.390  11.855
        Known (#7)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1594.9    
 decide> The unconnected minima in the chain and their distances are:
     3       11.68     9 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.8826 Dev= 1.78% S= 13.45 time= 2.64
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 137.11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2922.2    
 decide> The unconnected minima in the chain and their distances are:
     6       14.30     9 
 

 tryconnect> 140-iteration DNEB run for minima 6_F and 9_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.3575 Dev= 2.78% S= 16.97 time= 4.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  40.19
 isnewts> transition state is the same as number        4 energy=     -459.9163519243
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1229 steps. Energy=    -460.6408436       time=      14.74
 Minus side of path:                    1215 steps. Energy=    -460.3386996       time=      14.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436 0.72449         -459.9163519 0.42235         -460.3386996   8.800   8.337  18.771  11.613
        Known (#6)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3067.8    
 decide> The unconnected minima in the chain and their distances are:
     6       11.53     7 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0603 Dev= 3.95% S= 26.67 time= 139.93
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         70
 DNEB run yielded 2 true transition state(s) time=  74.57
 isnewts> transition state is the same as number        6 energy=     -453.1559668925
 tryconnect> Will not repeat search for TS      1 same as TS      6

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1288 steps. Energy=    -457.2259215       time=      13.34
 Minus side of path:                    1355 steps. Energy=    -458.8646876       time=      14.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.2259215  1.3102         -455.9156857  2.9490         -458.8646876  29.279  19.940   5.341  40.819
        *NEW* (Placed in 10)                                    Known (#8)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3189.9    
 decide> The unconnected minima in the chain and their distances are:
     3       11.68     9 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 9_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1167 Dev= 4.76% S= 24.00 time= 137.86
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  25.62
 isnewts> transition state is the same as number        1 energy=     -452.8617033315
 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:                    1242 steps. Energy=    -460.3386996       time=      12.75
 Minus side of path:                    1228 steps. Energy=    -458.5656474       time=      12.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.3386996  7.4770         -452.8617033  5.7039         -458.5656474  19.677  18.757   7.226  30.171
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3902.7    
 decide> The unconnected minima in the chain and their distances are:
    10       15.74     7 
 

 tryconnect> 140-iteration DNEB run for minima 7_S and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0409 Dev= 0.09% S= 15.88 time= 4.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  23.74

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1225 steps. Energy=    -458.0583734       time=      12.85
 Minus side of path:                    1228 steps. Energy=    -457.2259215       time=      12.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.0583734  1.2157         -456.8427205 0.38320         -457.2259215  16.408  15.747   6.163  35.374
        Known (#7)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -455.8682431 0.24478        -455.6234590  2.4349        -458.0583734  22.799  21.426   1.835 118.799
  12     -458.0583734  1.2157        -456.8427205 0.38320        -457.2259215  16.408  15.747   6.163  35.374
  10     -457.2259215  1.3102        -455.9156857  2.9490        -458.8646876  29.279  19.940   5.341  40.819
   6     -458.8646876  5.7087        -453.1559669  7.4849        -460.6408436  19.699  18.803   7.156  30.465
   3     -460.6408436  4.0701        -456.5707140 0.20434E-01    -456.5911480  21.736  20.428   1.616 134.872
   2     -456.5911480  1.6663        -454.9248061 0.61968        -455.5444822  25.591  25.027   2.477  88.021

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

 Elapsed time=                              2017.77
 OPTIM> # of energy calls=                        316 time=           2.32 %=  0.1
 OPTIM> # of energy+gradient calls=            155538 time=        1148.68 %= 56.9
 OPTIM> # of energy+gradient+Hessian calls=      1573 time=         442.29 %= 21.9
