
 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> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp26.ch.
                 Created on  5/28/12 at 13: 1:42 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 CHARMM 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -386.9950363     RMS force=    0.9442932671E-06
 OPTIM> Final energy  =    -394.0946509     RMS force=    0.8441807438E-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=     77222.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.58     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 420 RMS= 0.1547 Dev= 4.70% S= 50.50 time= 7.59
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        229
 DNEB run yielded 1 true transition state(s) time=  21.37

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     886 steps. Energy=    -393.7345412       time=       2.09
 Minus side of path:                     885 steps. Energy=    -393.7244506       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7345412 0.23856E-01     -393.7106852 0.13765E-01     -393.7244506   1.429   1.418   4.057  35.743
        *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=     65475.    
 decide> The unconnected minima in the chain and their distances are:
     2       38.05     3     3       21.83     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 3_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.1979 Dev= 3.77% S= 46.70 time= 6.10
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=  12.14

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     938 steps. Energy=    -396.2474142       time=       2.96
 Minus side of path:                     914 steps. Energy=    -394.0946509       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2474142  2.2343         -394.0131071 0.81544E-01     -394.0946509  12.571  12.351   3.176  45.649
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     989 steps. Energy=    -397.5605733       time=       2.45
 Minus side of path:                    1020 steps. Energy=    -396.2474142       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5605733  4.3688         -393.1917280  3.0557         -396.2474142  32.617  29.252   5.274  27.491
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1348 Dev= 1.23% S= 23.42 time= 1.94
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         83
 DNEB run yielded 2 true transition state(s) time=  10.31

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     910 steps. Energy=    -391.9281723       time=       2.98
 Minus side of path:                     957 steps. Energy=    -386.9950363       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9281723  6.0192         -385.9089241  1.0861         -386.9950363   6.996   5.596  13.811  10.499
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     884 steps. Energy=    -393.7345412       time=       3.53
 Minus side of path:                     952 steps. Energy=    -396.9957257       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7345412 0.10025         -393.6342883  3.3614         -396.9957257   8.137   7.799   3.876  37.413
        Known (#3)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     8564.0    
 decide> The unconnected minima in the chain and their distances are:
     6        8.97     8     3       19.87     7 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0498 Dev= 0.02% S= 9.00 time= 0.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.07

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     877 steps. Energy=    -396.9957257       time=       3.18
 Minus side of path:                     920 steps. Energy=    -397.5605733       time=       3.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.9957257 0.12758         -396.8681465 0.69243         -397.5605733   9.102   8.975   2.552  56.822
        Known (#8)                                              Known (#6)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 3_F and 7_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3427 Dev= 0.16% S= 20.58 time= 1.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  14.83

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1334 steps. Energy=    -397.5605733       time=       7.01
 Minus side of path:                     889 steps. Energy=    -388.6881227       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5605733  8.9174         -388.6431809 0.44942E-01     -388.6881227  30.936  30.301   1.876  77.274
        Known (#6)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1716.9    
 decide> The unconnected minima in the chain and their distances are:
     9       11.97     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1510 Dev= 0.28% S= 12.29 time= 0.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.98
 isnewts> transition state is the same as number        7 energy=     -388.6431809017
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     885 steps. Energy=    -388.6881227       time=       3.45
 Minus side of path:                    1334 steps. Energy=    -397.5605733       time=       7.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6881227 0.44942E-01     -388.6431809  8.9174         -397.5605733  30.935  30.299   1.878  77.215
        Known (#9)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2212.2    
 decide> The unconnected minima in the chain and their distances are:
     9       13.03     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.3487 Dev= 0.69% S= 13.64 time= 0.56
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   5.12
 isnewts> transition state is the same as number        4 energy=     -385.9089240825
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     921 steps. Energy=    -391.9281723       time=       3.87
 Minus side of path:                     966 steps. Energy=    -386.9950363       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9281723  6.0192         -385.9089241  1.0861         -386.9950363   6.996   5.596  13.813  10.497
        Known (#7)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3433.8    
 decide> The unconnected minima in the chain and their distances are:
     9       11.97     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 9_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.1477 Dev= 5.43% S= 15.19 time= 28.49
 Following    2 images are candidates for TS:   13   21  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=  11.53
 isnewts> transition state is the same as number        7 energy=     -388.6431809016
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     921 steps. Energy=    -391.9281723       time=       4.14
 Minus side of path:                     891 steps. Energy=    -391.9279111       time=       3.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9281723 0.42375E-01     -391.8857972 0.42114E-01     -391.9279111   4.652   4.552  11.856  12.230
        Known (#7)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1714.2    
 decide> The unconnected minima in the chain and their distances are:
     9       11.97    10 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.2602 Dev= 0.29% S= 12.31 time= 0.60
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.92
 isnewts> transition state is the same as number        7 energy=     -388.6431809017
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3428.4    
 decide> The unconnected minima in the chain and their distances are:
     9       11.97    10 
 

 tryconnect> 805-iteration DNEB run for minima 9_F and 10_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0707 Dev= 7.23% S= 15.00 time= 29.24
 Following    2 images are candidates for TS:    3   11  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         81
 DNEB run yielded 2 true transition state(s) time=  13.97
 isnewts> transition state is the same as number        7 energy=     -388.6431809015
 tryconnect> Will not repeat search for TS      1 same as TS      7

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     927 steps. Energy=    -396.2587616       time=       3.22
 Minus side of path:                     905 steps. Energy=    -393.3353950       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2587616  3.5908         -392.6679975 0.66740         -393.3353950   7.784   7.455   3.788  38.278
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2418.9    
 decide> The unconnected minima in the chain and their distances are:
     9       13.30    12    12        4.05    10 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2373 Dev= 0.67% S= 14.13 time= 0.54
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     939 steps. Energy=    -390.9124532       time=       3.03
 Minus side of path:                     956 steps. Energy=    -388.6881227       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9124532  2.5379         -388.3745994 0.31352         -388.6881227   4.571   4.320   7.690  18.855
        *NEW* (Placed in 13)                                    Known (#9)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1166 Dev= 0.49% S= 4.18 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     903 steps. Energy=    -391.9279111       time=       2.25
 Minus side of path:                     905 steps. Energy=    -393.3353950       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9279111 0.65596         -391.2719475  2.0634         -393.3353950   4.382   4.052  11.775  12.314
        Known (#10)                                             Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1580.5    
 decide> The unconnected minima in the chain and their distances are:
    13       11.65    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 13_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4809 Dev= 0.97% S= 12.07 time= 0.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.18

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     920 steps. Energy=    -390.9124532       time=       2.32
 Minus side of path:                    1126 steps. Energy=    -395.5391950       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9124532  1.7667         -389.1457160  6.3935         -395.5391950  28.961  22.821   1.877  77.244
        Known (#13)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1715.6    
 decide> The unconnected minima in the chain and their distances are:
    13       11.97     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 13_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4907 Dev= 0.46% S= 12.35 time= 0.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.56
 isnewts> transition state is the same as number       14 energy=     -389.1457160386
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     907 steps. Energy=    -390.9124532       time=       2.67
 Minus side of path:                    1118 steps. Energy=    -395.5391950       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9124532  1.7667         -389.1457160  6.3935         -395.5391950  28.962  22.822   1.878  77.213
        Known (#13)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1957.2    
 decide> The unconnected minima in the chain and their distances are:
    13       12.51    12 
 

 tryconnect> 105-iteration DNEB run for minima 12_S and 13_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3929 Dev= 0.49% S= 12.83 time= 0.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.10
 isnewts> transition state is the same as number       14 energy=     -389.1457160383
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2002.0    
 decide> The unconnected minima in the chain and their distances are:
    13       12.60     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 13_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2286 Dev= 0.88% S= 13.25 time= 0.54
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.61
 isnewts> transition state is the same as number        4 energy=     -385.9089240824
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3161.0    
 decide> The unconnected minima in the chain and their distances are:
    13       11.65    10 
 

 tryconnect> 805-iteration DNEB run for minima 10_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.1269 Dev= 3.55% S= 14.72 time= 28.39
 Following    3 images are candidates for TS:    3   13   17  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=  15.52
 isnewts> transition state is the same as number       13 energy=     -391.2719475321
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -392.6679975038
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       14 energy=     -389.1457160384
 tryconnect> Will not repeat search for TS      3 same as TS     14

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     890 steps. Energy=    -391.9279111       time=       3.76
 Minus side of path:                     957 steps. Energy=    -393.3353950       time=       4.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9279111 0.65596         -391.2719475  2.0634         -393.3353950   4.382   4.052  11.777  12.313
        Known (#10)                                             Known (#12)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     927 steps. Energy=    -396.2587616       time=       2.56
 Minus side of path:                     906 steps. Energy=    -393.3353950       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2587616  3.5908         -392.6679975 0.66740         -393.3353950   7.790   7.460   3.758  38.585
        Known (#11)                                             Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3431.2    
 decide> The unconnected minima in the chain and their distances are:
    13       11.97     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.1125 Dev= 4.50% S= 16.43 time= 28.79
 Following    3 images are candidates for TS:    3   14   18  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=  14.10
 isnewts> transition state is the same as number       14 energy=     -389.1457160386
 tryconnect> Will not repeat search for TS      2 same as TS     14
 isnewts> transition state is the same as number       14 energy=     -389.1457160386
 tryconnect> Will not repeat search for TS      3 same as TS     14

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     882 steps. Energy=    -391.9281723       time=       3.58
 Minus side of path:                     910 steps. Energy=    -393.3015088       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9281723 0.64470         -391.2834708  2.0180         -393.3015088   4.356   4.011  12.342  11.749
        Known (#7)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2106.9    
 decide> The unconnected minima in the chain and their distances are:
    13       12.82    15 
 

 tryconnect> 105-iteration DNEB run for minima 13_F and 15_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3947 Dev= 0.40% S= 13.14 time= 0.54
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.96
 isnewts> transition state is the same as number       14 energy=     -389.1457160386
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2340.8    
 decide> The unconnected minima in the chain and their distances are:
     9       13.28    15 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 15_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2304 Dev= 0.51% S= 14.11 time= 0.56
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   5.25
 isnewts> transition state is the same as number       12 energy=     -388.3745994016
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     945 steps. Energy=    -390.9124532       time=       3.60
 Minus side of path:                     935 steps. Energy=    -388.6881227       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9124532  2.5379         -388.3745994 0.31352         -388.6881227   4.571   4.320   7.691  18.854
        Known (#13)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3914.4    
 decide> The unconnected minima in the chain and their distances are:
    13       12.51    12 
 

 tryconnect> 805-iteration DNEB run for minima 12_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0497 Dev= 7.44% S= 16.72 time= 29.14
 Following    2 images are candidates for TS:   13   17  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  11.87
 isnewts> transition state is the same as number       11 energy=     -392.6679975038
 tryconnect> Will not repeat search for TS      1 same as TS     11
 isnewts> transition state is the same as number       14 energy=     -389.1457160383
 tryconnect> Will not repeat search for TS      2 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4003.9    
 decide> The unconnected minima in the chain and their distances are:
    13       12.60     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1267 Dev= 5.99% S= 18.42 time= 28.88
 Following    4 images are candidates for TS:    3    8   13   16  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         29
 DNEB run yielded 4 true transition state(s) time=  24.52
 isnewts> transition state is the same as number        4 energy=     -385.9089240826
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       18 energy=     -391.2834707545
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       14 energy=     -389.1457160385
 tryconnect> Will not repeat search for TS      4 same as TS     14

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     909 steps. Energy=    -391.9281723       time=       2.89
 Minus side of path:                     920 steps. Energy=    -393.3015088       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.9281723 0.64470         -391.2834708  2.0180         -393.3015088   4.356   4.011  12.348  11.743
        Known (#7)                                              Known (#15)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     925 steps. Energy=    -393.3887295       time=       3.76
 Minus side of path:                     991 steps. Energy=    -395.7859891       time=       4.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.3887295 0.49623         -392.8925007  2.8935         -395.7859891  16.043  14.244   3.350  43.286
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1930.8    
 decide> The unconnected minima in the chain and their distances are:
    13        4.72    16    16       12.22    10 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.6424 Dev= 1.50% S= 5.14 time= 0.29
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.51

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     870 steps. Energy=    -390.8015082       time=       2.80
 Minus side of path:                     875 steps. Energy=    -390.9124532       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8015082 0.21185E-01     -390.7803236 0.13213         -390.9124532   5.957   5.824  10.002  14.497
        *NEW* (Placed in 18)                                    Known (#13)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 10_S and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2129 Dev= 0.03% S= 12.29 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   5.62
 isnewts> transition state is the same as number       13 energy=     -391.2719475322
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1727.7    
 decide> The unconnected minima in the chain and their distances are:
    18       12.00     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 18_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2977 Dev= 0.38% S= 12.34 time= 0.60
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     934 steps. Energy=    -390.8015082       time=       2.42
 Minus side of path:                     958 steps. Energy=    -391.2950825       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8015082  1.7336         -389.0679485  2.2271         -391.2950825  18.250  13.824   1.937  74.873
        Known (#18)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 19 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     254.62    
 decide> The unconnected minima in the chain and their distances are:
    19        6.34     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3223 Dev= 1.10% S= 6.79 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     949 steps. Energy=    -395.5391950       time=       3.29
 Minus side of path:                     898 steps. Energy=    -391.2950825       time=       3.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.5391950  4.2552         -391.2839666 0.11116E-01     -391.2950825  17.768  17.537   3.095  46.855
        Known (#14)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 19 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     400.55    
 decide> The unconnected minima in the chain and their distances are:
    19        7.37    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5545 Dev= 0.71% S= 7.69 time= 0.27
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.88

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     925 steps. Energy=    -392.5182978       time=       3.42
 Minus side of path:                     936 steps. Energy=    -391.2950825       time=       4.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5182978  1.2267         -391.2916120 0.34704E-02     -391.2950825   7.881   7.856   3.266  44.398
        *NEW* (Placed in 20)                                    Known (#19)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 20 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     119.58    
 decide> The unconnected minima in the chain and their distances are:
    20        4.93    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2659 Dev= 0.85% S= 5.26 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        137
 DNEB run yielded 1 true transition state(s) time=  10.54

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     995 steps. Energy=    -395.3656707       time=       2.58
 Minus side of path:                     917 steps. Energy=    -392.4888212       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3656707  3.3166         -392.0490342 0.43979         -392.4888212  17.695  17.219   1.892  76.624
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 22 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     201.60    
 decide> The unconnected minima in the chain and their distances are:
    20        4.18    22    22        5.05    12 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0487 Dev= 0.09% S= 4.20 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     871 steps. Energy=    -392.4888212       time=       2.10
 Minus side of path:                     876 steps. Energy=    -392.5182978       time=       2.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4888212 0.12821E-01     -392.4760002 0.42298E-01     -392.5182978   4.262   4.181  12.320  11.770
        Known (#22)                                             Known (#20)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2748 Dev= 0.99% S= 5.38 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.64
 isnewts> transition state is the same as number       27 energy=     -392.4760001713
 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:                     842 steps. Energy=    -392.4888212       time=       2.68
 Minus side of path:                     890 steps. Energy=    -392.5182978       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4888212 0.12821E-01     -392.4760002 0.42298E-01     -392.5182978   4.262   4.181  12.308  11.781
        Known (#22)                                             Known (#20)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 22 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     159.27    
 decide> The unconnected minima in the chain and their distances are:
    22        5.42    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2655 Dev= 1.20% S= 5.62 time= 0.27
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   5.93

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     840 steps. Energy=    -396.2441925       time=       2.09
 Minus side of path:                     857 steps. Energy=    -396.2587616       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2441925 0.96912E-02     -396.2345013 0.24260E-01     -396.2587616   3.760   3.696  12.849  11.285
        *NEW* (Placed in 23)                                    Known (#11)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 23 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     159.71    
 decide> The unconnected minima in the chain and their distances are:
    20        5.43    23 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2106 Dev= 1.15% S= 5.64 time= 0.27
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     945 steps. Energy=    -397.0222733       time=       2.70
 Minus side of path:                     939 steps. Energy=    -396.2441925       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.0222733  1.0327         -395.9896208 0.25457         -396.2441925   4.303   4.276   6.385  22.710
        *NEW* (Placed in 24)                                    Known (#23)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 24 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     186.46    
 decide> The unconnected minima in the chain and their distances are:
    20        5.71    24 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1999 Dev= 1.04% S= 6.09 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   5.44
 isnewts> transition state is the same as number       30 energy=     -395.9896208198
 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:                     937 steps. Energy=    -396.2441925       time=       3.17
 Minus side of path:                     943 steps. Energy=    -397.0222733       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2441925 0.25457         -395.9896208  1.0327         -397.0222733   4.305   4.277   6.392  22.685
        Known (#23)                                             Known (#24)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 24 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     239.16    
 decide> The unconnected minima in the chain and their distances are:
    20        4.93    15 
 

 tryconnect> 385-iteration DNEB run for minima 15_S and 20_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 385 RMS= 0.1140 Dev= 5.12% S= 7.41 time= 6.40
 Following    3 images are candidates for TS:    3    5   11  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         40
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 DNEB run yielded 3 true transition state(s) time=  16.54
 isnewts> transition state is the same as number       32 energy=     -392.6315830122
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       27 energy=     -392.4760001719
 tryconnect> Will not repeat search for TS      3 same as TS     27

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     936 steps. Energy=    -393.3015088       time=       3.61
 Minus side of path:                     958 steps. Energy=    -396.2441925       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.3015088 0.66993         -392.6315830  3.6126         -396.2441925   7.850   7.519   3.795  38.213
        Known (#15)                                             Known (#23)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     897 steps. Energy=    -393.3015088       time=       2.66
 Minus side of path:                     954 steps. Energy=    -396.2441925       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.3015088 0.66993         -392.6315830  3.6126         -396.2441925   7.854   7.522   3.772  38.445
        Known (#15)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 24 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     257.05    
 decide> The unconnected minima in the chain and their distances are:
    22        5.05    12 
 

 tryconnect> 385-iteration DNEB run for minima 12_S and 22_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 385 RMS= 0.1225 Dev= 5.03% S= 7.50 time= 6.22
 Following    3 images are candidates for TS:    3    5   11  
 Converged to TS (number of iterations):         13
 Failed to converge to TS (number of iterations):        251
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        140
 DNEB run yielded 2 true transition state(s) time=  30.06
 isnewts> transition state is the same as number       11 energy=     -392.6679975033
 tryconnect> Will not repeat search for TS      1 same as TS     11

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     965 steps. Energy=    -392.4888212       time=       2.42
 Minus side of path:                     949 steps. Energy=    -392.8885038       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4888212  2.0387         -390.4501019  2.4384         -392.8885038  22.167  18.746  15.474   9.370
        Known (#22)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 25 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     266.86    
 decide> The unconnected minima in the chain and their distances are:
    22        6.44    23 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2611 Dev= 0.73% S= 6.61 time= 0.26
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.28
 isnewts> transition state is the same as number       29 energy=     -396.2345012906
 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:                     829 steps. Energy=    -396.2441925       time=       1.84
 Minus side of path:                     858 steps. Energy=    -396.2587616       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2441925 0.96912E-02     -396.2345013 0.24260E-01     -396.2587616   3.760   3.696  12.845  11.289
        Known (#23)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 25 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     281.44    
 decide> The unconnected minima in the chain and their distances are:
    22        6.55    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2386 Dev= 0.86% S= 6.85 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.73
 isnewts> transition state is the same as number       27 energy=     -392.4760001714
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 25 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     291.73    
 decide> The unconnected minima in the chain and their distances are:
    20        6.63    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2094 Dev= 0.80% S= 6.92 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.86
 isnewts> transition state is the same as number       27 energy=     -392.4760001717
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 25 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     301.47    
 decide> The unconnected minima in the chain and their distances are:
    22        6.71    24 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2143 Dev= 1.07% S= 7.02 time= 0.26
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.43
 isnewts> transition state is the same as number       29 energy=     -396.2345012906
 tryconnect> Will not repeat search for TS      1 same as TS     29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 25 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     318.55    
 decide> The unconnected minima in the chain and their distances are:
    22        5.42    11 
 

 tryconnect> 420-iteration DNEB run for minima 11_S and 22_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 420 RMS= 0.0656 Dev= 3.28% S= 6.88 time= 7.32
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     918 steps. Energy=    -396.2587616       time=       2.16
 Minus side of path:                     855 steps. Energy=    -392.4888212       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2587616  4.5433         -391.7154720 0.77335         -392.4888212   5.529   5.421   7.453  19.455
        Known (#11)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -386.9950363  1.0861        -385.9089241  6.0192        -391.9281723   6.996   5.596  13.811  10.499
  10     -391.9281723 0.42375E-01    -391.8857972 0.42114E-01    -391.9279111   4.652   4.552  11.856  12.230
  13     -391.9279111 0.65596        -391.2719475  2.0634        -393.3353950   4.382   4.052  11.775  12.314
  11     -393.3353950 0.66740        -392.6679975  3.5908        -396.2587616   7.784   7.455   3.788  38.278
  36     -396.2587616  4.5433        -391.7154720 0.77335        -392.4888212   5.529   5.421   7.453  19.455
  27     -392.4888212 0.12821E-01    -392.4760002 0.42298E-01    -392.5182978   4.262   4.181  12.320  11.770
  25     -392.5182978  1.2267        -391.2916120 0.34704E-02    -391.2950825   7.881   7.856   3.266  44.398
  24     -391.2950825 0.11116E-01    -391.2839666  4.2552        -395.5391950  17.768  17.537   3.095  46.855
  14     -395.5391950  6.3935        -389.1457160  1.7667        -390.9124532  28.961  22.821   1.877  77.244
  12     -390.9124532  2.5379        -388.3745994 0.31352        -388.6881227   4.571   4.320   7.690  18.855
   7     -388.6881227 0.44942E-01    -388.6431809  8.9174        -397.5605733  30.936  30.301   1.876  77.274
   3     -397.5605733  4.3688        -393.1917280  3.0557        -396.2474142  32.617  29.252   5.274  27.491
   2     -396.2474142  2.2343        -394.0131071 0.81544E-01    -394.0946509  12.571  12.351   3.176  45.649

 Number of TS in the path       =     13
 Number of cycles               =     35

 Elapsed time=                               781.30
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            263799 time=         388.57 %= 49.7
 OPTIM> # of energy+gradient+Hessian calls=      2685 time=          14.10 %=  1.8
