
 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 05/25/2012 at 12:22:50
  [-O]verwriting output

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


 Here is the input file:

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

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

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  654 Cartesian coordinates will be optimised for  218 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -450.5867733     RMS force=    0.8717231598E-06
 OPTIM> Final energy  =    -448.0973399     RMS force=    0.8545232140E-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=    0.58687E+06
 decide> The unconnected minima in the chain and their distances are:
     2       83.72     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 805 RMS= 0.0429 Dev= 7.52% S= 100.87 time= 140.97
 Following    3 images are candidates for TS:   11   13   21  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         38
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time= 281.48

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1277 steps. Energy=    -449.9094837       time=      13.07
 Minus side of path:                    1264 steps. Energy=    -448.6696394       time=      12.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9094837  3.1895         -446.7199460  1.9497         -448.6696394   7.820   7.118  26.626   8.188
        *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=    0.22332E+06
 decide> The unconnected minima in the chain and their distances are:
     2       58.26     3     4       29.45     1 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 3_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 595 RMS= 0.0283 Dev= 2.10% S= 66.64 time= 76.07
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  76.49

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1809 steps. Energy=    -450.3336629       time=      22.25
 Minus side of path:                    1524 steps. Energy=    -448.0437024       time=      17.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3336629  2.4951         -447.8385755 0.20513         -448.0437024  59.487  52.662   1.922 113.415
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 3.0241 Dev= 1.07% S= 32.55 time= 17.23
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        141
 Converged to TS (number of iterations):         66
 DNEB run yielded 2 true transition state(s) time= 119.45

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1224 steps. Energy=    -450.0095757       time=      12.27
 Minus side of path:                    1319 steps. Energy=    -449.0495841       time=      13.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0095757  2.7685         -447.2411208  1.8085         -449.0495841  42.700  41.124   2.551  85.451
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1234 steps. Energy=    -448.6696394       time=      12.77
 Minus side of path:                    1334 steps. Energy=    -449.0495841       time=      14.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.6696394 0.69011E-04     -448.6695704 0.38001         -449.0495841  17.222  17.132   2.833  76.947
        Known (#4)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=    0.10279E+06
 decide> The unconnected minima in the chain and their distances are:
     2       38.23     5     6       34.06     3     8       19.48     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 5_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0304 Dev= 1.11% S= 40.20 time= 32.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  40.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1353 steps. Energy=    -448.0973399       time=      16.34
 Minus side of path:                    1347 steps. Energy=    -450.2928236       time=      17.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.0973399 0.66877         -447.4285734  2.8643         -450.2928236  45.552  43.993   1.768 123.287
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 3_U and 6_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0569 Dev= 0.38% S= 34.84 time= 27.15
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  67.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1315 steps. Energy=    -449.9094837       time=      14.04
 Minus side of path:                    1298 steps. Energy=    -448.2543991       time=      13.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.9094837  1.8217         -448.0878281 0.16657         -448.2543991  34.286  32.599   2.156 101.095
        Known (#3)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2071 Dev= 1.18% S= 21.07 time= 6.91
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  75.65
 isnewts> transition state is the same as number        3 energy=     -447.2411208229
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1241 steps. Energy=    -450.0095757       time=      12.61
 Minus side of path:                    1327 steps. Energy=    -449.0495841       time=      13.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0095757  2.7685         -447.2411208  1.8085         -449.0495841  42.700  41.125   2.548  85.545
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     22532.    
 decide> The unconnected minima in the chain and their distances are:
     9       16.54     5     6       14.78    10     8       19.48     1 
 

 tryconnect> 140-iteration DNEB run for minima 5_U and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0233 Dev= 0.02% S= 16.59 time= 4.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  24.65

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1298 steps. Energy=    -450.3336629       time=      13.30
 Minus side of path:                    1247 steps. Energy=    -450.2928236       time=      12.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3336629 0.17286         -450.1607994 0.13202         -450.2928236  16.790  16.537   2.060 105.809
        Known (#5)                                              Known (#9)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 6_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0337 Dev= 0.01% S= 14.81 time= 4.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  56.26

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1318 steps. Energy=    -448.2543991       time=      13.64
 Minus side of path:                    1171 steps. Energy=    -448.0437024       time=      11.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.2543991 0.21126         -448.0431405 0.56198E-03     -448.0437024  14.991  14.782   2.053 106.179
        Known (#10)                                             Known (#6)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 805 RMS= 0.0853 Dev= 5.56% S= 31.49 time= 138.41
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  63.03
 isnewts> transition state is the same as number        3 energy=     -447.2411208228
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     34315.    
 decide> The unconnected minima in the chain and their distances are:
     3       32.50     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 3_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1652 Dev= 2.81% S= 37.64 time= 21.65
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):        112
 DNEB run yielded 2 true transition state(s) time=  89.54

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1205 steps. Energy=    -450.5867733       time=      12.39
 Minus side of path:                    1241 steps. Energy=    -451.7309006       time=      13.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733  2.0461         -448.5406926  3.1902         -451.7309006   7.273   6.640  32.466   6.715
        Known (#1)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    2257 steps. Energy=    -451.3211554       time=      35.82
 Minus side of path:                    1971 steps. Energy=    -452.6073589       time=      34.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.3211554  3.3366         -447.9845536  4.6228         -452.6073589 101.211  75.738   1.684 129.432
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     9569.6    
 decide> The unconnected minima in the chain and their distances are:
     8       21.23    11 
 

 tryconnect> 210-iteration DNEB run for minima 8_F and 11_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.3365 Dev= 1.01% S= 23.68 time= 10.11
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=  34.95

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1271 steps. Energy=    -450.1112894       time=      15.90
 Minus side of path:                    1199 steps. Energy=    -449.0495841       time=      14.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894  3.1613         -446.9499793  2.0996         -449.0495841   7.325   6.671  32.079   6.796
        *NEW* (Placed in 14)                                    Known (#8)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     8018.7    
 decide> The unconnected minima in the chain and their distances are:
    14       20.02    11 
 

 tryconnect> 210-iteration DNEB run for minima 11_S and 14_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.3566 Dev= 0.70% S= 21.95 time= 10.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  79.14

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1275 steps. Energy=    -450.1112894       time=      13.45
 Minus side of path:                    1243 steps. Energy=    -450.9901480       time=      12.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894  1.7697         -448.3415453  2.6486         -450.9901480  42.492  40.845   2.564  85.021
        Known (#14)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     8459.9    
 decide> The unconnected minima in the chain and their distances are:
    14       20.38     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 14_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.1222 Dev= 0.46% S= 22.57 time= 9.83
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        131
 DNEB run yielded 1 true transition state(s) time=  75.79
 isnewts> transition state is the same as number       13 energy=     -448.3415452521
 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:                    1298 steps. Energy=    -450.1112894       time=      13.46
 Minus side of path:                    1254 steps. Energy=    -450.9901480       time=      12.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894  1.7697         -448.3415453  2.6486         -450.9901480  42.491  40.844   2.569  84.858
        Known (#14)                                             Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     16037.    
 decide> The unconnected minima in the chain and their distances are:
    14       20.02    11 
 

 tryconnect> 805-iteration DNEB run for minima 11_S and 14_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0252 Dev= 6.34% S= 32.76 time= 138.37
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=  65.97
 isnewts> transition state is the same as number       13 energy=     -448.3415452521
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     16920.    
 decide> The unconnected minima in the chain and their distances are:
    14       20.38     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 14_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0667 Dev= 2.83% S= 29.66 time= 138.40
 Following    2 images are candidates for TS:    3   16  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):        120
 DNEB run yielded 2 true transition state(s) time=  91.40
 isnewts> transition state is the same as number       10 energy=     -448.5406926404
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       13 energy=     -448.3415452522
 tryconnect> Will not repeat search for TS      2 same as TS     13

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1200 steps. Energy=    -450.5867733       time=      13.53
 Minus side of path:                    1247 steps. Energy=    -451.7309006       time=      13.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733  2.0461         -448.5406926  3.1902         -451.7309006   7.273   6.641  32.436   6.721
        Known (#1)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     19139.    
 decide> The unconnected minima in the chain and their distances are:
     8       21.23    11 
 

 tryconnect> 805-iteration DNEB run for minima 8_F and 11_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.1157 Dev= 2.76% S= 26.85 time= 142.04
 Following    2 images are candidates for TS:    4   12  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):        135
 DNEB run yielded 2 true transition state(s) time= 115.13
 isnewts> transition state is the same as number       12 energy=     -446.9499792520
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       13 energy=     -448.3415452521
 tryconnect> Will not repeat search for TS      2 same as TS     13

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1245 steps. Energy=    -450.1112894       time=      16.07
 Minus side of path:                    1203 steps. Energy=    -449.0495841       time=      16.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.1112894  3.1613         -446.9499793  2.0996         -449.0495841   7.325   6.672  32.016   6.809
        Known (#14)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     28563.    
 decide> The unconnected minima in the chain and their distances are:
     4       30.57    11 
 

 tryconnect> 315-iteration DNEB run for minima 4_F and 11_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1083 Dev= 2.79% S= 35.52 time= 22.05
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.48
 isnewts> transition state is the same as number       12 energy=     -446.9499792554
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     33501.    
 decide> The unconnected minima in the chain and their distances are:
     3       32.24    11 
 

 tryconnect> 315-iteration DNEB run for minima 3_F and 11_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0699 Dev= 1.77% S= 35.81 time= 21.63
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 131.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     51106.    
 decide> The unconnected minima in the chain and their distances are:
     4       29.45     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 805 RMS= 0.0544 Dev= 4.94% S= 40.58 time= 139.03
 Following    2 images are candidates for TS:   13   23  
 Converged to TS (number of iterations):        126
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  97.03
 isnewts> transition state is the same as number        3 energy=     -447.2411208227
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        4 energy=     -448.6695704044
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1365 steps. Energy=    -449.0495841       time=      15.29
 Minus side of path:                    1234 steps. Energy=    -448.6696394       time=      13.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.0495841 0.38001         -448.6695704 0.69008E-04     -448.6696394  17.223  17.132   2.824  77.202
        Known (#8)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     53212.    
 decide> The unconnected minima in the chain and their distances are:
     7       37.61     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 7_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 385 RMS= 0.0786 Dev= 3.27% S= 43.47 time= 31.94
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):        117
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=  88.52

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1197 steps. Energy=    -451.5632007       time=      12.24
 Minus side of path:                    1507 steps. Energy=    -456.0330409       time=      16.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5632007 0.95454E-01     -451.4677471  4.5653         -456.0330409  35.835  33.274   1.821 119.744
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1372 steps. Energy=    -451.6350082       time=      14.43
 Minus side of path:                    1219 steps. Energy=    -450.0095757       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6350082  3.8426         -447.7924397  2.2171         -450.0095757  28.643  24.351   2.908  74.968
        *NEW* (Placed in 18)                                    Known (#7)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     30012.    
 decide> The unconnected minima in the chain and their distances are:
     7       22.17    16    16       26.74     1 
 

 tryconnect> 210-iteration DNEB run for minima 7_F and 16_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.0920 Dev= 1.21% S= 23.84 time= 9.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=  26.18
 isnewts> transition state is the same as number       19 energy=     -447.7924396606
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1395 steps. Energy=    -451.6350082       time=      14.91
 Minus side of path:                    1211 steps. Energy=    -450.0095757       time=      12.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6350082  3.8426         -447.7924397  2.2171         -450.0095757  28.643  24.351   2.908  74.955
        Known (#18)                                             Known (#7)
 Alternative path found between members of the F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 16_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0281 Dev= 0.40% S= 27.33 time= 17.03
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  28.49

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1260 steps. Energy=    -450.5867733       time=      12.92
 Minus side of path:                    1530 steps. Energy=    -455.3423495       time=      17.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.5867733 0.33907         -450.2477046  5.0946         -455.3423495  31.563  25.532   2.100 103.826
        Known (#1)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     31582.    
 decide> The unconnected minima in the chain and their distances are:
    18       22.94    16    16       26.92    11 
 

 tryconnect> 210-iteration DNEB run for minima 16_U and 18_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0562 Dev= 0.10% S= 23.07 time= 9.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=  24.20

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1365 steps. Energy=    -451.6350082       time=      14.31
 Minus side of path:                    1215 steps. Energy=    -451.5632007       time=      12.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6350082 0.55221         -451.0827970 0.48040         -451.5632007  23.331  22.944   2.062 105.734
        Known (#18)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 11_S and 16_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0401 Dev= 1.30% S= 28.78 time= 17.03
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=  54.81

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1518 steps. Energy=    -456.5004820       time=      16.72
 Minus side of path:                    1216 steps. Energy=    -451.7309006       time=      12.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5004820  5.1403         -451.3601574 0.37074         -451.7309006  31.740  24.608   2.219  98.228
        *NEW* (Placed in 20)                                    Known (#11)
 Unconnected minimum 20 found its way to S set.

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1204 steps. Energy=    -451.5632007       time=      12.09
 Minus side of path:                    1213 steps. Energy=    -452.6524316       time=      12.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5632007  2.0436         -449.5196065  3.1328         -452.6524316   7.211   6.589  34.382   6.340
        Known (#16)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     18169.    
 decide> The unconnected minima in the chain and their distances are:
    21       26.29    11 
 

 tryconnect> 245-iteration DNEB run for minima 11_S and 21_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0320 Dev= 0.27% S= 26.77 time= 13.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  33.85
 isnewts> transition state is the same as number       23 energy=     -451.3601574341
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1529 steps. Energy=    -456.5004820       time=      16.82
 Minus side of path:                    1242 steps. Energy=    -451.7309006       time=      12.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5004820  5.1403         -451.3601574 0.37074         -451.7309006  31.741  24.608   2.220  98.185
        Known (#20)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     21204.    
 decide> The unconnected minima in the chain and their distances are:
    21       27.68     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 21_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0636 Dev= 1.06% S= 29.19 time= 17.03
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  34.59

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1195 steps. Energy=    -455.3423495       time=      11.84
 Minus side of path:                    1230 steps. Energy=    -456.5004820       time=      12.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3423495  2.0114         -453.3309403  3.1695         -456.5004820   7.198   6.562  33.641   6.480
        Known (#19)                                             Known (#20)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     24209.    
 decide> The unconnected minima in the chain and their distances are:
    21       28.93    20 
 

 tryconnect> 280-iteration DNEB run for minima 20_S and 21_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0800 Dev= 1.06% S= 29.86 time= 17.03
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  34.90

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                    1690 steps. Energy=    -457.8801037       time=      19.63
 Minus side of path:                    1226 steps. Energy=    -452.6524316       time=      12.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.8801037  5.3096         -452.5705416 0.81890E-01     -452.6524316  32.762  30.056   1.576 138.335
        *NEW* (Placed in 22)                                    Known (#21)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 22 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     24522.    
 decide> The unconnected minima in the chain and their distances are:
    16       29.05    19 
 

 tryconnect> 280-iteration DNEB run for minima 16_F and 19_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0351 Dev= 0.66% S= 29.96 time= 17.03
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=  33.88
 isnewts> transition state is the same as number       18 energy=     -451.4677470551
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1495 steps. Energy=    -456.0330409       time=      16.62
 Minus side of path:                    1203 steps. Energy=    -451.5632007       time=      12.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.0330409  4.5653         -451.4677471 0.95454E-01     -451.5632007  35.827  33.265   1.827 119.352
        Known (#17)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 22 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     24985.    
 decide> The unconnected minima in the chain and their distances are:
    16       29.23    20 
 

 tryconnect> 280-iteration DNEB run for minima 16_F and 20_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1318 Dev= 0.85% S= 31.08 time= 17.03
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=  27.76
 isnewts> transition state is the same as number       26 energy=     -453.3309402973
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1185 steps. Energy=    -455.3423495       time=      11.70
 Minus side of path:                    1201 steps. Energy=    -456.5004820       time=      11.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.3423495  2.0114         -453.3309403  3.1695         -456.5004820   7.199   6.563  33.575   6.493
        Known (#19)                                             Known (#20)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     27340.    
 decide> The unconnected minima in the chain and their distances are:
    21       30.13    19 
 

 tryconnect> 315-iteration DNEB run for minima 19_S and 21_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1726 Dev= 1.73% S= 33.54 time= 21.46
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=  54.22
 isnewts> transition state is the same as number       26 energy=     -453.3309402972
 tryconnect> Will not repeat search for TS      1 same as TS     26
 isnewts> transition state is the same as number       27 energy=     -452.5705416126
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1734 steps. Energy=    -457.8801037       time=      20.39
 Minus side of path:                    1225 steps. Energy=    -452.6524316       time=      12.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.8801037  5.3096         -452.5705416 0.81890E-01     -452.6524316  32.762  30.058   1.577 138.257
        Known (#22)                                             Known (#21)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     36338.    
 decide> The unconnected minima in the chain and their distances are:
    21       26.29    11 
 

 tryconnect> 805-iteration DNEB run for minima 11_S and 21_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0238 Dev= 4.75% S= 28.85 time= 138.07
 Following    2 images are candidates for TS:    7   17  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=  46.50
 isnewts> transition state is the same as number       23 energy=     -451.3601574341
 tryconnect> Will not repeat search for TS      1 same as TS     23

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1494 steps. Energy=    -456.5004820       time=      16.25
 Minus side of path:                    1206 steps. Energy=    -452.6524316       time=      11.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5004820  4.1754         -452.3250498 0.32738         -452.6524316  34.549  28.974   2.024 107.711
        Known (#20)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -450.5867733  2.0461        -448.5406926  3.1902        -451.7309006   7.273   6.640  32.466   6.715
  23     -451.7309006 0.37074        -451.3601574  5.1403        -456.5004820  31.740  24.608   2.219  98.228
  31     -456.5004820  4.1754        -452.3250498 0.32738        -452.6524316  34.549  28.974   2.024 107.711
  24     -452.6524316  3.1328        -449.5196065  2.0436        -451.5632007   7.211   6.589  34.382   6.340
  22     -451.5632007 0.48040        -451.0827970 0.55221        -451.6350082  23.331  22.944   2.062 105.734
  19     -451.6350082  3.8426        -447.7924397  2.2171        -450.0095757  28.643  24.351   2.908  74.968
   3     -450.0095757  2.7685        -447.2411208  1.8085        -449.0495841  42.700  41.124   2.551  85.451
   4     -449.0495841 0.38001        -448.6695704 0.69010E-04    -448.6696394  17.222  17.132   2.833  76.947
   1     -448.6696394  1.9497        -446.7199460  3.1895        -449.9094837   7.820   7.118  26.626   8.188
   6     -449.9094837  1.8217        -448.0878281 0.16657        -448.2543991  34.286  32.599   2.156 101.095
   9     -448.2543991 0.21126        -448.0431405 0.56198E-03    -448.0437024  14.991  14.782   2.053 106.179
   2     -448.0437024 0.20513        -447.8385755  2.4951        -450.3336629  59.487  52.662   1.922 113.415
   8     -450.3336629 0.17286        -450.1607994 0.13202        -450.2928236  16.790  16.537   2.060 105.809
   5     -450.2928236  2.8643        -447.4285734 0.66877        -448.0973399  45.552  43.993   1.768 123.287

 Number of TS in the path       =     14
 Number of cycles               =     24

 Elapsed time=                              4447.26
 OPTIM> # of energy calls=                        704 time=           5.29 %=  0.1
 OPTIM> # of energy+gradient calls=            333757 time=        2474.76 %= 55.6
 OPTIM> # of energy+gradient+Hessian calls=      3417 time=         955.86 %= 21.5
