
 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 10:57:09
  [-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 = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 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    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
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>  321 Cartesian coordinates will be optimised for  107 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=    -530.5852566     RMS force=    0.9815690227E-06
 OPTIM> Final energy  =    -529.8722765     RMS force=    0.9707534666E-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=     2540.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.64     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 1.1716 Dev= 0.67% S= 18.74 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.90

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     612 steps. Energy=    -532.4532641       time=       1.52
 Minus side of path:                     587 steps. Energy=    -533.2255430       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641  2.6934         -529.7598950  3.4656         -533.2255430   9.333   6.924   9.116  11.737
        *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      3 steps with      2 missing connections, weight=     1669.0    
 decide> The unconnected minima in the chain and their distances are:
     2        7.37     3     4       10.83     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0216 Dev= 0.37% S= 8.14 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.30

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     592 steps. Energy=    -532.4532641       time=       1.46
 Minus side of path:                     574 steps. Energy=    -530.2320384       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641  2.2709         -530.1823776 0.49661E-01     -530.2320384   5.780   4.122  23.077   4.637
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.5505 Dev= 2.66% S= 16.20 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        205
 DNEB run yielded 1 true transition state(s) time=  24.68

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     630 steps. Energy=    -531.5007600       time=       1.57
 Minus side of path:                     656 steps. Energy=    -533.8197814       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5007600 0.30779         -531.1929712  2.6268         -533.8197814  12.949  12.404   2.127  50.305
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1906.1    
 decide> The unconnected minima in the chain and their distances are:
     2        5.59     5     4        5.67     6     6       11.57     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1425 Dev= 0.41% S= 5.78 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.23

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     596 steps. Energy=    -530.2320384       time=       1.48
 Minus side of path:                     526 steps. Energy=    -530.1820588       time=       1.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2320384 0.72897E-01     -530.1591413 0.22917E-01     -530.1820588   4.219   4.073  16.881   6.338
        Known (#5)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2528 Dev= 0.05% S= 6.18 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.13

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1222 steps. Energy=    -536.0534499       time=       3.83
 Minus side of path:                     620 steps. Energy=    -531.5007600       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0534499  4.5955         -531.4579796 0.42780E-01     -531.5007600  17.509  16.087   2.853  37.507
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.4549 Dev= 0.67% S= 14.81 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.06

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1025 steps. Energy=    -536.2208487       time=       3.06
 Minus side of path:                     632 steps. Energy=    -532.6086216       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2208487  3.6246         -532.5962936 0.12328E-01     -532.6086216  16.764  15.622   2.601  41.140
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1795.0    
 decide> The unconnected minima in the chain and their distances are:
     2        3.67     8     5       12.04     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1119 Dev= 0.06% S= 3.73 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     532 steps. Energy=    -529.8722765       time=       1.29
 Minus side of path:                     600 steps. Energy=    -530.1820588       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8722765 0.22853E-02     -529.8699912 0.31207         -530.1820588   3.759   3.667  15.883   6.737
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.0049 Dev= 1.70% S= 17.13 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.71
 isnewts> transition state is the same as number        1 energy=     -529.7598950351
 tryconnect> Try the path again for ts      1 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:                     606 steps. Energy=    -532.4532641       time=       1.52
 Minus side of path:                     616 steps. Energy=    -533.2255430       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4532641  2.6934         -529.7598950  3.4656         -533.2255430   9.334   6.927   9.067  11.801
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1990.2    
 decide> The unconnected minima in the chain and their distances are:
     3       12.58     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 5.5237 Dev= 0.96% S= 17.72 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.71

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     597 steps. Energy=    -533.2255430       time=       1.47
 Minus side of path:                     612 steps. Energy=    -532.4532641       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  3.4656         -529.7598950  2.6934         -532.4532641   9.333   6.924   9.118  11.735
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1057.4    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91    12    12        4.37     1 
 

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 6.5358 Dev= 1.40% S= 14.01 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.67

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     593 steps. Energy=    -533.2255430       time=       1.45
 Minus side of path:                     574 steps. Energy=    -533.1502462       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430 0.10473         -533.1208160 0.29430E-01     -533.1502462   3.961   3.685  28.728   3.725
        Known (#4)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2089 Dev= 0.90% S= 5.15 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.71

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     573 steps. Energy=    -530.5852566       time=       1.42
 Minus side of path:                     614 steps. Energy=    -533.2255430       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5852566 0.59228E-01     -530.5260290  2.6995         -533.2255430   6.553   4.373  22.294   4.799
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     974.01    
 decide> The unconnected minima in the chain and their distances are:
     3        9.91    13 
 

 checkpair> Energies of the minima in the pair     3   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 6.3732 Dev= 0.83% S= 14.13 time= 0.29
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1182.3    
 decide> The unconnected minima in the chain and their distances are:
    14       10.57    12 
 

 tryconnect> 105-iteration DNEB run for minima 12_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 3.6798 Dev= 0.96% S= 15.95 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     636 steps. Energy=    -532.1827447       time=       1.59
 Minus side of path:                     638 steps. Energy=    -533.2255430       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1827447  2.5111         -529.6716904  3.5539         -533.2255430  16.218  10.550  14.224   7.522
        *NEW* (Placed in 15)                                    Known (#12)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     91.387    
 decide> The unconnected minima in the chain and their distances are:
     4        4.50    15 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5179 Dev= 0.60% S= 5.07 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     595 steps. Energy=    -531.8680100       time=       1.47
 Minus side of path:                     626 steps. Energy=    -532.1827447       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8680100 0.33035         -531.5376588 0.64509         -532.1827447   9.169   8.418   5.936  18.025
        *NEW* (Placed in 16)                                    Known (#15)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     137.57    
 decide> The unconnected minima in the chain and their distances are:
     4        5.16    16 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2536 Dev= 0.22% S= 5.71 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.43
 isnewts> transition state is the same as number       13 energy=     -531.5376587787
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     589 steps. Energy=    -531.8680100       time=       1.43
 Minus side of path:                     618 steps. Energy=    -532.1827447       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8680100 0.33035         -531.5376588 0.64509         -532.1827447   9.169   8.418   5.944  18.002
        Known (#16)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     182.77    
 decide> The unconnected minima in the chain and their distances are:
     4        4.50    15 
 

 tryconnect> 350-iteration DNEB run for minima 4_F and 15_S using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 350 RMS= 0.0758 Dev= 5.65% S= 6.38 time= 7.03
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.06

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     627 steps. Energy=    -533.2255430       time=       1.54
 Minus side of path:                     606 steps. Energy=    -532.1827447       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  9.0094         -524.2161688  7.9666         -532.1827447   5.335   4.505   7.041  15.196
        Known (#4)                                              Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -530.5852566 0.59228E-01    -530.5260290  2.6995        -533.2255430   6.553   4.373  22.294   4.799
  12     -533.2255430  3.5539        -529.6716904  2.5111        -532.1827447  16.218  10.550  14.224   7.522
  15     -532.1827447  7.9666        -524.2161688  9.0094        -533.2255430   5.335   4.505   7.041  15.196
   1     -533.2255430  3.4656        -529.7598950  2.6934        -532.4532641   9.333   6.924   9.116  11.737
   2     -532.4532641  2.2709        -530.1823776 0.49661E-01    -530.2320384   5.780   4.122  23.077   4.637
   4     -530.2320384 0.72897E-01    -530.1591413 0.22917E-01    -530.1820588   4.219   4.073  16.881   6.338
   7     -530.1820588 0.31207        -529.8699912 0.22853E-02    -529.8722765   3.759   3.667  15.883   6.737

 Number of TS in the path       =      7
 Number of cycles               =     11

 Elapsed time=                               191.04
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             39380 time=          79.27 %= 41.5
 OPTIM> # of energy+gradient+Hessian calls=      1190 time=          64.31 %= 33.7
