
 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 21:17:06
  [-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=    -448.0154327     RMS force=    0.9565077032E-06
 OPTIM> Final energy  =    -446.4743768     RMS force=    0.9346821669E-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=     30879.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.37     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 315 RMS= 0.0706 Dev= 1.42% S= 34.40 time= 21.57
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  49.66

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1298 steps. Energy=    -449.0916031       time=      16.62
 Minus side of path:                    1801 steps. Energy=    -451.0863532       time=      29.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0916031  3.3026         -445.7890348  5.2973         -451.0863532  35.493  31.492   8.480  25.709
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     61759.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.37     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.0188 Dev= 4.57% S= 41.02 time= 143.57
 Following    3 images are candidates for TS:    5   13   17  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         55
 DNEB run yielded 3 true transition state(s) time= 107.82
 isnewts> transition state is the same as number        1 energy=     -445.7890347631
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1378 steps. Energy=    -449.0916031       time=      19.15
 Minus side of path:                    1313 steps. Energy=    -448.0154327       time=      17.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0916031  1.1876         -447.9040298 0.11140         -448.0154327  27.192  25.617   1.823 119.572
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1800 steps. Energy=    -451.0863532       time=      29.66
 Minus side of path:                    1297 steps. Energy=    -449.0916031       time=      18.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0863532  5.2973         -445.7890348  3.3026         -449.0916031  35.493  31.493   8.476  25.720
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1417 steps. Energy=    -447.8883604       time=      19.35
 Minus side of path:                    1294 steps. Energy=    -446.3333698       time=      16.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8883604  1.7337         -446.1546338 0.17874         -446.3333698  28.612  26.541   2.276  95.798
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     9388.0    
 decide> The unconnected minima in the chain and their distances are:
     2       19.65     6     5       12.16     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0261 Dev= 0.05% S= 19.84 time= 6.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=  51.94

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1326 steps. Energy=    -446.4743768       time=      16.80
 Minus side of path:                    1344 steps. Energy=    -446.3333698       time=      17.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.4743768 0.62556         -445.8488163 0.48455         -446.3333698  27.394  19.697   4.719  46.192
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1707 Dev= 0.43% S= 12.71 time= 2.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  39.73
 isnewts> transition state is the same as number        1 energy=     -445.7890347584
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3593.9    
 decide> The unconnected minima in the chain and their distances are:
     5       12.16     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0172 Dev= 5.60% S= 18.17 time= 142.38
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  26.45
 isnewts> transition state is the same as number        1 energy=     -445.7890347573
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6761.8    
 decide> The unconnected minima in the chain and their distances are:
     6       18.91     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0907 Dev= 0.47% S= 19.95 time= 6.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  43.43

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1315 steps. Energy=    -448.1290210       time=      14.39
 Minus side of path:                    1584 steps. Energy=    -451.0863532       time=      18.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1290210  2.3101         -445.8189005  5.2675         -451.0863532  31.784  26.227   9.123  23.894
        *NEW* (Placed in 7)                                     Known (#4)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5636.2    
 decide> The unconnected minima in the chain and their distances are:
     5       17.80     7 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 7_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0784 Dev= 0.16% S= 18.68 time= 6.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  24.84
 isnewts> transition state is the same as number        1 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     11272.    
 decide> The unconnected minima in the chain and their distances are:
     5       17.80     7 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.0822 Dev= 4.65% S= 21.67 time= 141.95
 Following    2 images are candidates for TS:   11   22  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  62.94
 isnewts> transition state is the same as number        1 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1293 steps. Energy=    -448.1290210       time=      14.75
 Minus side of path:                    1280 steps. Energy=    -449.0916031       time=      16.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1290210 0.57194E-01     -448.0718270  1.0198         -449.0916031  10.158   9.986   5.208  41.862
        Known (#7)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     13524.    
 decide> The unconnected minima in the chain and their distances are:
     6       18.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0199 Dev= 5.38% S= 28.35 time= 142.04
 Following    3 images are candidates for TS:    6   12   19  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         44
 DNEB run yielded 3 true transition state(s) time=  84.37
 isnewts> transition state is the same as number        2 energy=     -447.9040297487
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -445.8189005289
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        4 energy=     -446.1546338305
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1351 steps. Energy=    -449.0916031       time=      15.10
 Minus side of path:                    1284 steps. Energy=    -448.0154327       time=      14.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0916031  1.1876         -447.9040297 0.11140         -448.0154327  27.193  25.617   1.823 119.580
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1321 steps. Energy=    -448.1290210       time=      14.40
 Minus side of path:                    1598 steps. Energy=    -451.0863532       time=      18.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1290210  2.3101         -445.8189005  5.2675         -451.0863532  31.796  26.241   9.080  24.009
        Known (#7)                                              Known (#4)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1420 steps. Energy=    -447.8883604       time=      15.74
 Minus side of path:                    1292 steps. Energy=    -446.3333698       time=      13.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8883604  1.7337         -446.1546338 0.17874         -446.3333698  28.612  26.540   2.275  95.812
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     20124.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.20     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0782 Dev= 1.48% S= 29.15 time= 17.11
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  31.33
 isnewts> transition state is the same as number        1 energy=     -445.7890347613
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     20813.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.51     3 
 

 tryconnect> 280-iteration DNEB run for minima 3_S and 6_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0590 Dev= 1.13% S= 29.69 time= 17.10
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         60
 DNEB run yielded 2 true transition state(s) time=  67.95
 isnewts> transition state is the same as number        1 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        4 energy=     -446.1546338318
 tryconnect> Will not repeat search for TS      2 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 7 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     33134.    
 decide> The unconnected minima in the chain and their distances are:
     6       32.12     7 
 

 tryconnect> 315-iteration DNEB run for minima 6_F and 7_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0868 Dev= 2.21% S= 35.31 time= 21.57
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         82
 DNEB run yielded 2 true transition state(s) time=  82.64
 isnewts> transition state is the same as number        4 energy=     -446.1546338230
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        7 energy=     -448.0718269831
 tryconnect> Try the path again for ts      2 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:                    1296 steps. Energy=    -448.1290210       time=      13.85
 Minus side of path:                    1312 steps. Energy=    -449.0916031       time=      14.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.1290210 0.57194E-01     -448.0718270  1.0198         -449.0916031  10.158   9.986   5.207  41.865
        Known (#7)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 7 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     40249.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.20     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0272 Dev= 5.18% S= 32.20 time= 140.87
 Following    2 images are candidates for TS:    6   14  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  49.79
 isnewts> transition state is the same as number        2 energy=     -447.9040297401
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        1 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      2 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 7 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     41626.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.51     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0671 Dev= 5.15% S= 35.83 time= 140.96
 Following    2 images are candidates for TS:   12   20  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  51.73
 isnewts> transition state is the same as number        1 energy=     -445.7890347631
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        4 energy=     -446.1546338312
 tryconnect> Will not repeat search for TS      2 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 7 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     62668.    
 decide> The unconnected minima in the chain and their distances are:
     5       39.72     4 
 

 tryconnect> 385-iteration DNEB run for minima 4_S and 5_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0289 Dev= 1.55% S= 44.49 time= 32.13
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  25.50

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1301 steps. Energy=    -447.8883604       time=      14.05
 Minus side of path:                    1560 steps. Energy=    -451.0863532       time=      18.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -447.8883604 0.76246E-01     -447.8121146  3.2742         -451.0863532  41.722  39.951   7.690  28.348
        Known (#5)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -448.0154327 0.11140        -447.9040298  1.1876        -449.0916031  27.192  25.617   1.823 119.572
   1     -449.0916031  3.3026        -445.7890348  5.2973        -451.0863532  35.493  31.492   8.480  25.709
  12     -451.0863532  3.2742        -447.8121146 0.76246E-01    -447.8883604  41.722  39.951   7.690  28.348
   4     -447.8883604  1.7337        -446.1546338 0.17874        -446.3333698  28.612  26.541   2.276  95.798
   5     -446.3333698 0.48455        -445.8488163 0.62556        -446.4743768  27.394  19.697   4.719  46.192

 Number of TS in the path       =      5
 Number of cycles               =     14

 Elapsed time=                              2202.97
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            194951 time=        1481.08 %= 67.2
 OPTIM> # of energy+gradient+Hessian calls=       998 time=         286.33 %= 13.0
