
 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 12:42:43
  [-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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -452.5640902     RMS force=    0.7711690069E-06
 OPTIM> Final energy  =    -454.9873715     RMS force=    0.9333630019E-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=    0.49512E+06
 decide> The unconnected minima in the chain and their distances are:
     2       79.11     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0636 Dev= 6.07% S= 106.16 time= 140.63
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):         75
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=  88.28

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1305 steps. Energy=    -453.8354284       time=      14.03
 Minus side of path:                    1314 steps. Energy=    -452.5640902       time=      14.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8354284  1.3686         -452.4668486 0.97242E-01     -452.5640902  17.399  17.181   1.448 150.580
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1275 steps. Energy=    -455.6165745       time=      13.47
 Minus side of path:                    1278 steps. Energy=    -453.6576303       time=      14.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6165745  2.6497         -452.9668332 0.69080         -453.6576303  19.344  18.518   6.354  34.309
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.23625E+06
 decide> The unconnected minima in the chain and their distances are:
     2       61.15     4     5       19.61     3 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 4_U using 18 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2138692356E-01
 Double-ended search iterations= 630 RMS= 0.0322 Dev= 1.96% S= 73.97 time= 85.57
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  35.95

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1473 steps. Energy=    -456.9279803       time=      16.66
 Minus side of path:                    1609 steps. Energy=    -454.9873715       time=      19.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.9279803  3.4661         -453.4618382  1.5255         -454.9873715  67.530  52.344   3.031  71.916
        *NEW* (Placed in 6)                                     Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1475 Dev= 0.55% S= 20.29 time= 6.93
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):        188
 DNEB run yielded 2 true transition state(s) time= 136.44

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1303 steps. Energy=    -456.5998337       time=      16.31
 Minus side of path:                    1257 steps. Energy=    -453.8354284       time=      12.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5998337  2.8531         -453.7467067 0.88722E-01     -453.8354284  14.181  13.169   5.710  38.176
        *NEW* (Placed in 7)                                     Known (#3)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1290 steps. Energy=    -453.1039704       time=      13.47
 Minus side of path:                    1267 steps. Energy=    -453.2224668       time=      13.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1039704 0.17830         -452.9256718 0.29679         -453.2224668  13.204  12.975   2.129 102.405
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     52516.    
 decide> The unconnected minima in the chain and their distances are:
     6       34.70     4     5       22.07     7 
 

 tryconnect> 350-iteration DNEB run for minima 4_U and 6_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0232 Dev= 0.22% S= 35.32 time= 26.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.94

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1387 steps. Energy=    -456.9279803       time=      14.99
 Minus side of path:                    1273 steps. Energy=    -455.6165745       time=      13.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.9279803  1.3489         -455.5790532 0.37521E-01     -455.6165745  34.868  34.698   1.821 119.718
        Known (#6)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 5_F and 7_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1340 Dev= 0.42% S= 22.95 time= 9.76
 Following    2 images are candidates for TS:    1    6  
 Converged to TS (number of iterations):        160
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 203.63

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1304 steps. Energy=    -453.6576303       time=      13.72
 Minus side of path:                    1286 steps. Energy=    -453.1039704       time=      13.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.6576303 0.72527         -452.9323617 0.17161         -453.1039704  14.796  14.446   1.908 114.254
        Known (#5)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     8474.2    
 decide> The unconnected minima in the chain and their distances are:
     8       20.39     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 8_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0763 Dev= 0.44% S= 20.87 time= 9.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  58.14

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1343 steps. Energy=    -453.0280633       time=      14.25
 Minus side of path:                    1353 steps. Energy=    -452.5640902       time=      14.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.0280633 0.56592         -452.4621421 0.10195         -452.5640902  19.391  16.506   1.767 123.345
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     10500.    
 decide> The unconnected minima in the chain and their distances are:
     8       21.90     7 
 

 tryconnect> 210-iteration DNEB run for minima 7_S and 8_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0580 Dev= 0.27% S= 22.66 time= 9.78
 Following    2 images are candidates for TS:    1    6  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time= 156.96
 isnewts> transition state is the same as number        7 energy=     -452.9323617436
 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:                    1288 steps. Energy=    -453.1039704       time=      13.41
 Minus side of path:                    1287 steps. Energy=    -453.6576303       time=      13.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.1039704 0.17161         -452.9323617 0.72527         -453.6576303  14.796  14.445   1.908 114.259
        Known (#8)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     10594.    
 decide> The unconnected minima in the chain and their distances are:
     8       21.96     3 
 

 tryconnect> 210-iteration DNEB run for minima 3_S and 8_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1396 Dev= 0.26% S= 22.65 time= 9.77
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         81
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 163.77
 isnewts> transition state is the same as number        1 energy=     -452.4668485528
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1321 steps. Energy=    -453.8354284       time=      14.21
 Minus side of path:                    1297 steps. Energy=    -452.5640902       time=      13.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8354284  1.3686         -452.4668486 0.97242E-01     -452.5640902  17.399  17.181   1.448 150.594
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     11335.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.46     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 5_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0688 Dev= 0.37% S= 22.78 time= 9.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  51.99
 isnewts> transition state is the same as number        1 energy=     -452.4668485536
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     15093.    
 decide> The unconnected minima in the chain and their distances are:
     5       19.61     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0466 Dev= 8.26% S= 30.71 time= 139.76
 Following    2 images are candidates for TS:    3   21  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=  44.83
 isnewts> transition state is the same as number        4 energy=     -453.7467067358
 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:                    1300 steps. Energy=    -456.5998337       time=      13.55
 Minus side of path:                    1268 steps. Energy=    -453.8354284       time=      13.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5998337  2.8531         -453.7467067 0.88722E-01     -453.8354284  14.182  13.169   5.708  38.190
        Known (#7)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1286 steps. Energy=    -457.1140484       time=      13.34
 Minus side of path:                    1317 steps. Energy=    -454.0537354       time=      13.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1140484  4.1461         -452.9679755  1.0858         -454.0537354  21.277  15.728   2.305  94.575
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     3571.2    
 decide> The unconnected minima in the chain and their distances are:
     5       13.23    11    11       10.79     7 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9365 Dev= 0.13% S= 13.51 time= 2.62
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  29.56
 isnewts> transition state is the same as number       12 energy=     -452.9679755470
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1299 steps. Energy=    -457.1140484       time=      13.57
 Minus side of path:                    1300 steps. Energy=    -454.0537354       time=      13.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.1140484  4.1461         -452.9679755  1.0858         -454.0537354  21.277  15.727   2.305  94.596
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_S and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0538 Dev= 0.20% S= 10.85 time= 2.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=  21.16

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1250 steps. Energy=    -456.5998337       time=      12.86
 Minus side of path:                    1283 steps. Energy=    -457.1140484       time=      13.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5998337  1.0059         -455.5939643  1.5201         -457.1140484  12.078  10.787   2.241  97.288
        Known (#7)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3030.4    
 decide> The unconnected minima in the chain and their distances are:
     5       14.47    12 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0552 Dev= 0.04% S= 14.57 time= 4.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  27.18

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1292 steps. Energy=    -454.0537354       time=      13.57
 Minus side of path:                    1265 steps. Energy=    -453.6576303       time=      13.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0537354 0.50193         -453.5518034 0.10583         -453.6576303  14.841  14.471   2.487  87.659
        Known (#12)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -452.5640902 0.97242E-01    -452.4668486  1.3686        -453.8354284  17.399  17.181   1.448 150.580
   4     -453.8354284 0.88722E-01    -453.7467067  2.8531        -456.5998337  14.181  13.169   5.710  38.176
  14     -456.5998337  1.0059        -455.5939643  1.5201        -457.1140484  12.078  10.787   2.241  97.288
  12     -457.1140484  4.1461        -452.9679755  1.0858        -454.0537354  21.277  15.728   2.305  94.575
  15     -454.0537354 0.50193        -453.5518034 0.10583        -453.6576303  14.841  14.471   2.487  87.659
   2     -453.6576303 0.69080        -452.9668332  2.6497        -455.6165745  19.344  18.518   6.354  34.309
   6     -455.6165745 0.37521E-01    -455.5790532  1.3489        -456.9279803  34.868  34.698   1.821 119.718
   3     -456.9279803  3.4661        -453.4618382  1.5255        -454.9873715  67.530  52.344   3.031  71.916

 Number of TS in the path       =      8
 Number of cycles               =     10

 Elapsed time=                              1923.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            126607 time=         946.02 %= 49.2
 OPTIM> # of energy+gradient+Hessian calls=      1814 time=         507.53 %= 26.4
