
 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 18:57:43
  [-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=    -455.8682431     RMS force=    0.9645651013E-06
 OPTIM> Final energy  =    -455.5444822     RMS force=    0.9927468415E-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=     12995.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.51     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1394 Dev= 3.22% S= 27.35 time= 13.35
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  50.62

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1237 steps. Energy=    -455.9228728       time=      12.98
 Minus side of path:                    1242 steps. Energy=    -456.5911480       time=      13.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9228728 0.41632         -455.5065498  1.0846         -456.5911480   7.105   6.762   8.071  27.011
        *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      2 steps with      2 missing connections, weight=     11310.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.02     3     3        8.60     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0147 Dev= 0.01% S= 22.11 time= 9.67
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  38.88

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1301 steps. Energy=    -455.5444822       time=      13.54
 Minus side of path:                    1286 steps. Energy=    -455.9228728       time=      13.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5444822 0.98087E-01     -455.4463957 0.47648         -455.9228728  22.925  22.022   3.278  66.509
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.8138 Dev= 0.81% S= 10.13 time= 1.29
 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= 122.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     831.18    
 decide> The unconnected minima in the chain and their distances are:
     4        9.40     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.2718 Dev= 1.58% S= 10.86 time= 1.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=  64.11

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1262 steps. Energy=    -458.0583734       time=      12.92
 Minus side of path:                    1222 steps. Energy=    -455.8682431       time=      12.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.0583734  2.4349         -455.6234590 0.24478         -455.8682431  22.799  21.426   1.835 118.796
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1271.7    
 decide> The unconnected minima in the chain and their distances are:
     3        8.60     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 3_F using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 665 RMS= 0.0388 Dev= 4.89% S= 25.53 time= 93.91
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  41.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1250 steps. Energy=    -460.6408436       time=      12.69
 Minus side of path:                    1224 steps. Energy=    -458.8646876       time=      12.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436  7.4849         -453.1559669  5.7087         -458.8646876  19.699  18.803   7.156  30.464
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1662.4    
 decide> The unconnected minima in the chain and their distances are:
     4        9.40     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 4_F using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 735 RMS= 1.2154 Dev= 3.84% S= 21.39 time= 114.66
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  51.96
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1269 steps. Energy=    -460.6408436       time=      12.97
 Minus side of path:                    1219 steps. Energy=    -458.8646876       time=      12.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436  7.4849         -453.1559669  5.7087         -458.8646876  19.699  18.803   7.156  30.464
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1907.5    
 decide> The unconnected minima in the chain and their distances are:
     3        8.60     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0524 Dev= 6.07% S= 26.32 time= 137.46
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=  47.07
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2493.5    
 decide> The unconnected minima in the chain and their distances are:
     4        9.40     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.1679 Dev= 3.17% S= 24.84 time= 137.46
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=  39.69
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6269.8    
 decide> The unconnected minima in the chain and their distances are:
     4       18.44     5 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 5_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1987 Dev= 2.00% S= 21.55 time= 6.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  59.68

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1306 steps. Energy=    -458.3536225       time=      13.50
 Minus side of path:                    1679 steps. Energy=    -460.6408436       time=      19.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.3536225  1.2983         -457.0553563  3.5855         -460.6408436  50.401  38.808   2.619  83.244
        *NEW* (Placed in 8)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     10056.    
 decide> The unconnected minima in the chain and their distances are:
     4       20.43     6     6       11.53     5 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 6_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0653 Dev= 0.53% S= 20.74 time= 9.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  39.26

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1259 steps. Energy=    -456.5911480       time=      12.82
 Minus side of path:                    1833 steps. Energy=    -460.6408436       time=      22.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480 0.20434E-01     -456.5707140  4.0701         -460.6408436  21.739  20.431   1.611 135.338
        Known (#4)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.7337 Dev= 0.30% S= 13.23 time= 2.59
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3067.8    
 decide> The unconnected minima in the chain and their distances are:
     6       11.53     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.2716 Dev= 6.12% S= 19.97 time= 137.29
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 115.99
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8027.6    
 decide> The unconnected minima in the chain and their distances are:
     7       20.02     5 
 

 tryconnect> 210-iteration DNEB run for minima 5_S and 7_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 2101 RMS= 0.0358 Dev= 3.30% S= 78.74 time= 93.57
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 120.43
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     10332.    
 decide> The unconnected minima in the chain and their distances are:
     3       21.78     5 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 5_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1143 Dev= 2.09% S= 24.99 time= 9.61
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.06
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     12540.    
 decide> The unconnected minima in the chain and their distances are:
     4       18.44     5 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 5_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.1164 Dev= 5.10% S= 25.41 time= 137.41
 Following    2 images are candidates for TS:    6   14  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=  64.26
 isnewts> transition state is the same as number        7 energy=     -456.5707139547
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        4 energy=     -453.1559668938
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1253 steps. Energy=    -456.5911480       time=      12.73
 Minus side of path:                    1805 steps. Energy=    -460.6408436       time=      21.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480 0.20434E-01     -456.5707140  4.0701         -460.6408436  21.738  20.429   1.617 134.836
        Known (#4)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     16055.    
 decide> The unconnected minima in the chain and their distances are:
     7       20.02     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      50.03188542    
 Double-ended search iterations= 6565 RMS= 32.3708 Dev= 36.45% S= 108.01 time= 1118.75
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=  72.56
 tryconnect> Transition state with energy      1686.149956     ignored
 tryconnect> Transition state with energy      1691.931127     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     18311.    
 decide> The unconnected minima in the chain and their distances are:
     6       26.36     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1248 Dev= 1.69% S= 30.12 time= 12.98
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=  45.89
 isnewts> transition state is the same as number        7 energy=     -456.5707139545
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     20664.    
 decide> The unconnected minima in the chain and their distances are:
     3       21.78     5 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 5_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.1888 Dev= 5.59% S= 27.40 time= 137.42
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  34.52
 isnewts> transition state is the same as number        4 energy=     -453.1559668929
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     25990.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.51     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0445 Dev= 5.32% S= 33.12 time= 137.53
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  57.16
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     31177.    
 decide> The unconnected minima in the chain and their distances are:
     7       31.47     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 7_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 352 RMS= 1.4572 Dev= 1.48% S= 68.62 time= 23.60
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     36621.    
 decide> The unconnected minima in the chain and their distances are:
     6       26.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.0772 Dev= 4.91% S= 32.03 time= 137.42
 Following    1 images are candidates for TS:   14  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 120.41
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     52292.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.39     5 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 5_S using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 385 RMS= 0.2202 Dev= 3.58% S= 43.18 time= 31.65
 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= 127.14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     62354.    
 decide> The unconnected minima in the chain and their distances are:
     7       31.47     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 3793 RMS= 4.9833 Dev= 3.54% S= 67.85 time= 643.78
 Following    2 images are candidates for TS:   16   18  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time= 157.06

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1239 steps. Energy=    -458.8646876       time=      12.52
 Minus side of path:                    1219 steps. Energy=    -458.8646876       time=      12.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.8646876  5.9811         -452.8835524  5.9811         -458.8646876  13.486   3.113 108.899   2.002
        Known (#7)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     75627.    
 decide> The unconnected minima in the chain and their distances are:
     8       42.29     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 8_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      94.34258183    
 Double-ended search iterations= 932 RMS= 11.0261 Dev= 1.15% S= 200.28 time= 82.93
 Following    4 images are candidates for TS:    4    6    9   11  
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):         96
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time= 417.22

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1337 steps. Energy=    -438.7536880       time=      14.05
 Minus side of path:                    1320 steps. Energy=    -438.7536880       time=      13.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -438.7536880  6.9458         -431.8079243  6.9458         -438.7536880  21.716   0.056   1.485 146.752
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -431.8079243     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1231 steps. Energy=    -446.0431617       time=      12.47
 Minus side of path:                    1218 steps. Energy=    -446.0431617       time=      12.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.0431617  6.2876         -439.7555811  6.2876         -446.0431617   6.466   0.089   1.619 134.644
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -439.7555811     ignored, cis-trans isomerisation detected in one or more peptide bonds.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 8 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     77020.    
 decide> The unconnected minima in the chain and their distances are:
     8       42.55     5 
 

 tryconnect> 420-iteration DNEB run for minima 5_S and 8_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 420 RMS= 0.7866 Dev= 3.09% S= 50.49 time= 36.87
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  60.00
 isnewts> transition state is the same as number        6 energy=     -457.0553563022
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1290 steps. Energy=    -458.3536225       time=      13.26
 Minus side of path:                    1683 steps. Energy=    -460.6408436       time=      19.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.3536225  1.2983         -457.0553563  3.5855         -460.6408436  50.396  38.786   2.618  83.256
        Known (#8)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 8 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.10458E+06
 decide> The unconnected minima in the chain and their distances are:
     2       37.39     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0375 Dev= 4.73% S= 49.37 time= 137.46
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=  49.15
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 8 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.15125E+06
 decide> The unconnected minima in the chain and their distances are:
     8       42.29     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2249.117769    
 Double-ended search iterations= 1173 RMS= 10.6087 Dev= 2.42% S= 202.18 time= 199.58
 Following    5 images are candidates for TS:    6    9   13   15   21  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):        102
 Converged to TS (number of iterations):        154
 Converged to TS (number of iterations):        130
 Converged to TS (number of iterations):        152
 DNEB run yielded 5 true transition state(s) time= 405.21

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1288 steps. Energy=    -440.3480112       time=      13.24
 Minus side of path:                    1310 steps. Energy=    -440.3480112       time=      13.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.3480112  6.3001         -434.0479084  6.3001         -440.3480112  10.516   0.066   1.672 130.358
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -434.0479084     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1262 steps. Energy=    -440.6650900       time=      12.90
 Minus side of path:                    1284 steps. Energy=    -440.6650900       time=      13.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -440.6650900  2.9029         -437.7621486  2.9029         -440.6650900   3.585   3.074  72.619   3.002
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -437.7621486     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1208 steps. Energy=    -457.7651243       time=      12.12
 Minus side of path:                    1353 steps. Energy=    -454.1914876       time=      14.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -457.7651243  20.675         -437.0905803  17.101         -454.1914876  35.139  24.851   4.738  46.007
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -437.0905803     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1569 steps. Energy=    -445.8315776       time=      17.64
 Minus side of path:                    1553 steps. Energy=    -449.8927689       time=      17.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.8315776  1.1284         -444.7031323  5.1896         -449.8927689  46.890  36.500   5.119  42.588
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> MINUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
check_cistrans_protein>  WARNING -- cis (or deformed) peptide bond detected between residues      2     3
 tryconnect> PLUS minimum: cis-trans isomerisation of a peptide bond detected involving atom     39
 tryconnect> Cis-trans isomerisation of a peptide bond detected (wrt. the original structure), rejecting
 tryconnect> Transition state with energy     -444.7031323     ignored, cis-trans isomerisation detected in one or more peptide bonds.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1247 steps. Energy=    -455.4761217       time=      12.63
 Minus side of path:                    1249 steps. Energy=    -455.1177342       time=      12.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.4761217 0.37420         -455.1019256 0.15809E-01     -455.1177342  12.315  12.029   2.446  89.126
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 10 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     61056.    
 decide> The unconnected minima in the chain and their distances are:
     8       28.88    10     9       33.31     5 
 

 tryconnect> 280-iteration DNEB run for minima 8_F and 10_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1159 Dev= 2.27% S= 32.43 time= 16.89
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time=  68.27

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1227 steps. Energy=    -460.2432337       time=      12.37
 Minus side of path:                    1251 steps. Energy=    -458.3536225       time=      12.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.2432337  4.6679         -455.5752990  2.7783         -458.3536225  26.282  24.009   5.343  40.801
        *NEW* (Placed in 11)                                    Known (#8)
 Unconnected minimum 11 found its way to F set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1202 steps. Energy=    -461.5455986       time=      12.04
 Minus side of path:                    1182 steps. Energy=    -461.9049927       time=      11.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.5455986  3.5738         -457.9717607  3.9332         -461.9049927  12.399   9.179   9.393  23.208
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 5_S and 9_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1424 Dev= 2.70% S= 44.85 time= 20.96
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):        220
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time= 135.56

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1277 steps. Energy=    -451.0170872       time=      13.09
 Minus side of path:                    1923 steps. Energy=    -456.5987752       time=      23.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.0170872  1.3517         -449.6654172  6.9334         -456.5987752  85.289  76.852   1.997 109.181
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1696 steps. Energy=    -461.1258025       time=      19.77
 Minus side of path:                    1263 steps. Energy=    -455.4761217       time=      12.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -461.1258025  5.7888         -455.3370016 0.13912         -455.4761217  23.854  22.456   3.358  64.929
        *NEW* (Placed in 16)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 16 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     13613.    
 decide> The unconnected minima in the chain and their distances are:
     3       20.26    15    15       17.43     1 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 15_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4597 Dev= 1.88% S= 24.12 time= 9.62
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=  48.71

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1204 steps. Energy=    -455.6044929       time=      12.06
 Minus side of path:                    1225 steps. Energy=    -454.5424231       time=      12.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6044929  1.2027         -454.4017463 0.14068         -454.5424231   6.581   5.281  18.725  11.642
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 15_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3354 Dev= 0.28% S= 17.89 time= 6.76
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 127.32
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     9332.3    
 decide> The unconnected minima in the chain and their distances are:
     3       15.81    18    17       17.53     1 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0750 Dev= 0.10% S= 16.02 time= 4.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=  23.50

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1251 steps. Energy=    -455.9061708       time=      12.71
 Minus side of path:                    1241 steps. Energy=    -454.5424231       time=      12.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9061708  2.9331         -452.9730290  1.5694         -454.5424231  15.427  14.087   2.284  95.451
        *NEW* (Placed in 19)                                    Known (#18)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 17_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2739 Dev= 2.02% S= 20.96 time= 6.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  42.99

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1247 steps. Energy=    -455.6044929       time=      12.65
 Minus side of path:                    1191 steps. Energy=    -455.4866896       time=      11.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6044929 0.18978         -455.4147124 0.71977E-01     -455.4866896  12.414  11.676   2.346  92.919
        Known (#17)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 20 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1158.4    
 decide> The unconnected minima in the chain and their distances are:
     3        4.93    19    19       10.13     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0046 Dev= 0.00% S= 4.93 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=  19.29

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1110 steps. Energy=    -455.9061708       time=      12.07
 Minus side of path:                    1243 steps. Energy=    -455.9228728       time=      15.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9061708 0.66538E-04     -455.9061042 0.16769E-01     -455.9228728   4.941   4.929   1.925 113.247
        Known (#19)                                             Known (#3)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 19_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.7642 Dev= 1.85% S= 12.30 time= 2.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  38.90
 isnewts> transition state is the same as number        1 energy=     -455.5065498188
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1278 steps. Energy=    -456.5911480       time=      13.40
 Minus side of path:                    1252 steps. Energy=    -455.9228728       time=      12.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480  1.0846         -455.5065498 0.41632         -455.9228728   7.105   6.762   8.070  27.014
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 20 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2077.3    
 decide> The unconnected minima in the chain and their distances are:
    19       10.13     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 19_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0888 Dev= 4.93% S= 33.19 time= 138.70
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  41.73
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 20 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3824.6    
 decide> The unconnected minima in the chain and their distances are:
    20       15.64     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 20_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5529 Dev= 0.75% S= 18.40 time= 4.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=  46.94
 isnewts> transition state is the same as number       24 energy=     -455.4147124468
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1251 steps. Energy=    -455.6044929       time=      12.80
 Minus side of path:                    1229 steps. Energy=    -455.4866896       time=      12.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.6044929 0.18978         -455.4147124 0.71977E-01     -455.4866896  12.414  11.676   2.345  92.948
        Known (#17)                                             Known (#20)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 20 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     5423.4    
 decide> The unconnected minima in the chain and their distances are:
    18       17.57     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 18_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1824 Dev= 1.76% S= 20.96 time= 6.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=  41.35
 isnewts> transition state is the same as number       22 energy=     -454.4017462527
 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:                    1205 steps. Energy=    -454.5424231       time=      12.15
 Minus side of path:                    1231 steps. Energy=    -455.6044929       time=      12.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5424231 0.14068         -454.4017463  1.2027         -455.6044929   6.581   5.281  18.725  11.642
        Known (#18)                                             Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 20 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7649.3    
 decide> The unconnected minima in the chain and their distances are:
    20       15.64     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 20_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.0523 Dev= 5.06% S= 26.31 time= 137.82
 Following    2 images are candidates for TS:    6   15  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time= 168.63

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1234 steps. Energy=    -454.5424231       time=      12.49
 Minus side of path:                    1441 steps. Energy=    -455.0387384       time=      15.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5424231  5.9747         -448.5676755  6.4711         -455.0387384  31.076  28.200   3.331  65.448
        Known (#18)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 21 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     10768.    
 decide> The unconnected minima in the chain and their distances are:
    17       17.53     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 17_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      132.7494868    
 Double-ended search iterations= 805 RMS= 0.5952 Dev= 4.85% S= 20.30 time= 137.70
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=  45.65

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1438 steps. Energy=    -455.0387384       time=      15.80
 Minus side of path:                    1260 steps. Energy=    -455.6044929       time=      12.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.0387384  6.6226         -448.4161884  7.1883         -455.6044929  31.222  28.653   3.255  66.983
        Known (#21)                                             Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 21 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     10847.    
 decide> The unconnected minima in the chain and their distances are:
    18       17.57     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 18_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.3185 Dev= 2.76% S= 22.65 time= 137.61
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  35.21
 isnewts> transition state is the same as number       29 energy=     -448.5676755407
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1231 steps. Energy=    -454.5424231       time=      12.44
 Minus side of path:                    1437 steps. Energy=    -455.0387384       time=      15.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.5424231  5.9747         -448.5676755  6.4711         -455.0387384  31.076  28.200   3.330  65.468
        Known (#18)                                             Known (#21)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 21 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     12217.    
 decide> The unconnected minima in the chain and their distances are:
    17       11.77    15    15       17.43     1 
 

 tryconnect> 105-iteration DNEB run for minima 15_U and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.4684 Dev= 0.87% S= 13.43 time= 2.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  68.84
 isnewts> transition state is the same as number       24 energy=     -455.4147124475
 tryconnect> Will not repeat search for TS      1 same as TS     24

 tryconnect> 805-iteration DNEB run for minima 1_S and 15_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 805 RMS= 0.0196 Dev= 12.72% S= 25.50 time= 137.80
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.41

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1244 steps. Energy=    -456.2672602       time=      12.61
 Minus side of path:                    1297 steps. Energy=    -455.8682431       time=      13.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2672602  2.3812         -453.8860734  1.9822         -455.8682431  20.312  16.190   2.446  89.120
        *NEW* (Placed in 22)                                    Known (#1)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 22 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1116.4    
 decide> The unconnected minima in the chain and their distances are:
    17       10.37    22 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 22_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.6275 Dev= 1.04% S= 12.14 time= 2.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  49.73
 isnewts> transition state is the same as number       24 energy=     -455.4147124474
 tryconnect> Will not repeat search for TS      1 same as TS     24
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 22 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1401.5    
 decide> The unconnected minima in the chain and their distances are:
    18       11.19    22 
 

 tryconnect> 105-iteration DNEB run for minima 18_F and 22_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.5308 Dev= 0.68% S= 13.04 time= 2.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  38.21
 isnewts> transition state is the same as number       22 energy=     -454.4017462514
 tryconnect> Will not repeat search for TS      1 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 22 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2012.4    
 decide> The unconnected minima in the chain and their distances are:
    18       12.58    15    15        2.75    22 
 

 tryconnect> 105-iteration DNEB run for minima 15_U and 18_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6932 Dev= 2.40% S= 14.46 time= 2.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=  38.68
 isnewts> transition state is the same as number       22 energy=     -454.4017462513
 tryconnect> Will not repeat search for TS      1 same as TS     22

 tryconnect> 70-iteration DNEB run for minima 15_U and 22_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0730 Dev= 0.01% S= 2.76 time= 1.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  33.85

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1200 steps. Energy=    -456.5987752       time=      11.99
 Minus side of path:                    1227 steps. Energy=    -456.5506677       time=      12.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5987752 0.59727E-01     -456.5390487 0.11619E-01     -456.5506677   5.784   5.683   6.053  36.015
        Known (#15)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 23 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2232.7    
 decide> The unconnected minima in the chain and their distances are:
    17       10.37    22 
 

 tryconnect> 805-iteration DNEB run for minima 17_F and 22_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0423 Dev= 5.12% S= 24.27 time= 137.63
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.27
 isnewts> transition state is the same as number       29 energy=     -448.5676755395
 tryconnect> Will not repeat search for TS      1 same as TS     29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 23 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2246.6    
 decide> The unconnected minima in the chain and their distances are:
    17       13.02    23    15        2.75    22 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.5779 Dev= 1.24% S= 14.69 time= 2.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        171
 DNEB run yielded 1 true transition state(s) time=  85.65
 isnewts> transition state is the same as number       24 energy=     -455.4147124476
 tryconnect> Will not repeat search for TS      1 same as TS     24

 tryconnect> 210-iteration DNEB run for minima 15_U and 22_S using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0403 Dev= 1.70% S= 2.95 time= 9.55
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    6  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  18.36

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1143 steps. Energy=    -456.2672602       time=      11.20
 Minus side of path:                    1217 steps. Energy=    -456.5987752       time=      12.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.2672602 0.12903E-03     -456.2671311 0.33164         -456.5987752   2.750   2.749   2.613  83.432
        Known (#22)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 23 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2568.7    
 decide> The unconnected minima in the chain and their distances are:
    18       13.70    23 
 

 tryconnect> 140-iteration DNEB run for minima 18_F and 23_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1973 Dev= 1.35% S= 16.24 time= 4.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  36.99
 isnewts> transition state is the same as number       22 energy=     -454.4017462514
 tryconnect> Will not repeat search for TS      1 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 23 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2803.0    
 decide> The unconnected minima in the chain and their distances are:
    18       11.19    22 
 

 tryconnect> 805-iteration DNEB run for minima 18_F and 22_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.1756 Dev= 4.22% S= 24.96 time= 137.60
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.13
 isnewts> transition state is the same as number       29 energy=     -448.5676755403
 tryconnect> Will not repeat search for TS      1 same as TS     29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 23 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3259.4    
 decide> The unconnected minima in the chain and their distances are:
    17       11.77    15 
 

 tryconnect> 805-iteration DNEB run for minima 15_S and 17_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.1463 Dev= 5.30% S= 22.66 time= 137.69
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=  32.05
 isnewts> transition state is the same as number       30 energy=     -448.4161883935
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1432 steps. Energy=    -455.0387384       time=      15.40
 Minus side of path:                    1260 steps. Energy=    -455.6044929       time=      12.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.0387384  6.6226         -448.4161884  7.1883         -455.6044929  31.222  28.653   3.255  66.973
        Known (#21)                                             Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 23 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3983.2    
 decide> The unconnected minima in the chain and their distances are:
    18       12.58    15 
 

 tryconnect> 805-iteration DNEB run for minima 15_S and 18_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0503 Dev= 4.71% S= 25.97 time= 137.64
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  22.61
 isnewts> transition state is the same as number       29 energy=     -448.5676755400
 tryconnect> Will not repeat search for TS      1 same as TS     29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 23 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     4398.8    
 decide> The unconnected minima in the chain and their distances are:
    20       16.38    23 
 

 tryconnect> 140-iteration DNEB run for minima 20_F and 23_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.3014 Dev= 0.95% S= 18.47 time= 4.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  41.79
 isnewts> transition state is the same as number       24 energy=     -455.4147124467
 tryconnect> Will not repeat search for TS      1 same as TS     24
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 23 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4410.2    
 decide> The unconnected minima in the chain and their distances are:
    17       13.02    23 
 

 tryconnect> 805-iteration DNEB run for minima 17_F and 23_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.0471 Dev= 4.50% S= 24.77 time= 137.65
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  26.07
 isnewts> transition state is the same as number       29 energy=     -448.5676755385
 tryconnect> Will not repeat search for TS      1 same as TS     29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 23 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4445.4    
 decide> The unconnected minima in the chain and their distances are:
    20       16.44    22 
 

 tryconnect> 140-iteration DNEB run for minima 20_F and 22_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.2622 Dev= 0.97% S= 18.69 time= 4.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  37.79
 isnewts> transition state is the same as number       24 energy=     -455.4147124463
 tryconnect> Will not repeat search for TS      1 same as TS     24
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 23 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4964.1    
 decide> The unconnected minima in the chain and their distances are:
    20       17.06    15 
 

 tryconnect> 175-iteration DNEB run for minima 15_S and 20_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.1627 Dev= 2.05% S= 19.58 time= 6.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=  43.27
 isnewts> transition state is the same as number       24 energy=     -455.4147124475
 tryconnect> Will not repeat search for TS      1 same as TS     24
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 23 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     5137.5    
 decide> The unconnected minima in the chain and their distances are:
    18       13.70    23 
 

 tryconnect> 805-iteration DNEB run for minima 18_F and 23_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.0904 Dev= 4.00% S= 21.57 time= 137.62
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=  24.41
 isnewts> transition state is the same as number       29 energy=     -448.5676755394
 tryconnect> Will not repeat search for TS      1 same as TS     29
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                             10520.21
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            912139 time=        6712.84 %= 63.8
 OPTIM> # of energy+gradient+Hessian calls=      7392 time=        2032.26 %= 19.3
