
 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 21:44:36
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 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=    -452.2781596     RMS force=    0.8936516820E-06
 OPTIM> Final energy  =    -452.7320068     RMS force=    0.9835071976E-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=    0.12545E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 525 RMS= 0.3419 Dev= 3.95% S= 58.46 time= 60.36
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 133.35
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.25090E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.06     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.0240 Dev= 5.41% S= 60.49 time= 141.68
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  79.64

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1561 steps. Energy=    -451.2440979       time=      17.99
 Minus side of path:                    1540 steps. Energy=    -453.1453415       time=      17.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2440979 0.54150         -450.7025973  2.4427         -453.1453415  44.679  39.428   1.772 123.024
        *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=    0.13352E+06
 decide> The unconnected minima in the chain and their distances are:
     2       22.94     4     4       49.52     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0364 Dev= 0.12% S= 23.04 time= 9.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  27.85

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1426 steps. Energy=    -453.1453415       time=      15.64
 Minus side of path:                    1306 steps. Energy=    -452.7320068       time=      13.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.47309         -452.6722522 0.59755E-01     -452.7320068  24.296  22.939   1.615 135.023
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 490-iteration DNEB run for minima 1_S and 4_F using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 490 RMS= 0.0644 Dev= 3.50% S= 55.23 time= 52.68
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.24292E+06
 decide> The unconnected minima in the chain and their distances are:
     4       49.52     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0544 Dev= 5.05% S= 58.79 time= 141.93
 Following    2 images are candidates for TS:   13   17  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         72
 DNEB run yielded 2 true transition state(s) time=  78.47

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1449 steps. Energy=    -452.2781596       time=      17.09
 Minus side of path:                    1297 steps. Energy=    -452.3408595       time=      14.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2781596  1.7277         -450.5504243  1.7904         -452.3408595  33.095  30.841   1.962 111.109
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1515 steps. Energy=    -453.1453415       time=      17.05
 Minus side of path:                    1315 steps. Energy=    -453.1628533       time=      13.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.89192         -452.2534256 0.90943         -453.1628533  47.344  40.305   1.775 122.815
        Known (#4)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     20657.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.44     5 
 

 tryconnect> 280-iteration DNEB run for minima 4_F and 5_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 280 RMS= 0.0546 Dev= 1.33% S= 29.38 time= 17.32
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  47.93
 isnewts> transition state is the same as number        4 energy=     -452.2534256500
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1529 steps. Energy=    -453.1453415       time=      17.68
 Minus side of path:                    1328 steps. Energy=    -453.1628533       time=      14.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.89192         -452.2534256 0.90943         -453.1628533  47.344  40.305   1.775 122.813
        Known (#4)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     28796.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.65     5 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 5_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 315 RMS= 0.1581 Dev= 2.67% S= 32.52 time= 21.77
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=  51.38
 isnewts> transition state is the same as number        4 energy=     -452.2534256500
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     41315.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.44     5 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 5_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.0149 Dev= 4.85% S= 35.93 time= 142.04
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  45.12

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1318 steps. Energy=    -453.8863868       time=      13.94
 Minus side of path:                    1559 steps. Energy=    -456.1288307       time=      17.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8863868  4.6448         -449.2415590  6.8873         -456.1288307  44.964  37.231   1.818 119.904
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     57592.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.65     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0420 Dev= 5.60% S= 38.05 time= 141.02
 Following    2 images are candidates for TS:    6   17  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=  85.87
 isnewts> transition state is the same as number        2 energy=     -452.6722522337
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -449.2415590438
 tryconnect> Try the path again for ts      2 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:                    1433 steps. Energy=    -453.1453415       time=      15.59
 Minus side of path:                    1298 steps. Energy=    -452.7320068       time=      13.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1453415 0.47309         -452.6722522 0.59755E-01     -452.7320068  24.296  22.939   1.614 135.040
        Known (#4)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1322 steps. Energy=    -453.8863868       time=      14.44
 Minus side of path:                    1544 steps. Energy=    -456.1288307       time=      18.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8863868  4.6448         -449.2415590  6.8873         -456.1288307  44.964  37.231   1.817 119.991
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     87901.    
 decide> The unconnected minima in the chain and their distances are:
     6       44.46     5 
 

 tryconnect> 455-iteration DNEB run for minima 5_S and 6_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 455 RMS= 0.5698 Dev= 0.24% S= 45.18 time= 45.43
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=  67.48
 isnewts> transition state is the same as number        6 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.15933E+06
 decide> The unconnected minima in the chain and their distances are:
     6       48.75     8     8       35.16     1 
 

 tryconnect> 490-iteration DNEB run for minima 6_F and 8_U using 14 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0100 Dev= 0.54% S= 50.38 time= 51.81
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  22.59

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1686 steps. Energy=    -456.1288307       time=      19.95
 Minus side of path:                    1256 steps. Energy=    -453.1628533       time=      12.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.1288307  2.9772         -453.1516249 0.11228E-01     -453.1628533  49.172  48.816   1.747 124.804
        Known (#8)                                              Known (#6)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 8_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 350 RMS= 1.1985 Dev= 0.56% S= 37.90 time= 26.68
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  57.26
 isnewts> transition state is the same as number        6 energy=     -449.2415590438
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     58497.    
 decide> The unconnected minima in the chain and their distances are:
     7       38.82     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 7_F using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0367 Dev= 0.25% S= 41.25 time= 32.72
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  68.20

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1502 steps. Energy=    -452.2781596       time=      16.74
 Minus side of path:                    1442 steps. Energy=    -453.3737518       time=      16.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.2781596  1.1027         -451.1755075  2.1982         -453.3737518  59.291  56.022   1.686 129.275
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     30737.    
 decide> The unconnected minima in the chain and their distances are:
     7       31.32     9 
 

 tryconnect> 315-iteration DNEB run for minima 7_F and 9_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0917 Dev= 0.67% S= 32.17 time= 21.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.83

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1466 steps. Energy=    -453.3737518       time=      16.36
 Minus side of path:                    1306 steps. Energy=    -453.8863868       time=      13.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.3737518  1.4259         -451.9479001  1.9385         -453.8863868  34.095  31.343   2.013 108.322
        Known (#9)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -452.2781596  1.1027        -451.1755075  2.1982        -453.3737518  59.291  56.022   1.686 129.275
  11     -453.3737518  1.4259        -451.9479001  1.9385        -453.8863868  34.095  31.343   2.013 108.322
   6     -453.8863868  4.6448        -449.2415590  6.8873        -456.1288307  44.964  37.231   1.818 119.904
   9     -456.1288307  2.9772        -453.1516249 0.11228E-01    -453.1628533  49.172  48.816   1.747 124.804
   4     -453.1628533 0.90943        -452.2534256 0.89192        -453.1453415  47.344  40.305   1.775 122.815
   2     -453.1453415 0.47309        -452.6722522 0.59755E-01    -452.7320068  24.296  22.939   1.615 135.023

 Number of TS in the path       =      6
 Number of cycles               =     12

 Elapsed time=                              2163.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            177213 time=        1336.01 %= 61.8
 OPTIM> # of energy+gradient+Hessian calls=      1412 time=         389.46 %= 18.0
