
 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)@comp31.ch.
                 Created on  5/28/12 at 12:32:30 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -387.5301052     RMS force=    0.9527542885E-06
 OPTIM> Final energy  =    -388.8754411     RMS force=    0.9493427248E-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=     272.20    
 decide> The unconnected minima in the chain and their distances are:
     2        6.48     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2890 Dev= 0.70% S= 7.32 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     939 steps. Energy=    -387.5301052       time=       2.49
 Minus side of path:                     935 steps. Energy=    -388.7319319       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5301052  2.3638         -385.1662914  3.5656         -388.7319319   6.244   5.179  37.632   3.853
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     146.25    
 decide> The unconnected minima in the chain and their distances are:
     2        5.27     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3139 Dev= 0.39% S= 5.76 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   6.10

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     933 steps. Energy=    -388.7894030       time=       3.04
 Minus side of path:                     912 steps. Energy=    -388.7319319       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7894030 0.73403E-01     -388.7160000 0.15932E-01     -388.7319319   2.165   2.153   5.621  25.797
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     217.43    
 decide> The unconnected minima in the chain and their distances are:
     2        6.01     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2560 Dev= 0.24% S= 6.49 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.17
 isnewts> transition state is the same as number        2 energy=     -388.7159999745
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     902 steps. Energy=    -388.7319319       time=       2.36
 Minus side of path:                     965 steps. Energy=    -388.7894030       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7319319 0.15932E-01     -388.7160000 0.73403E-01     -388.7894030   2.165   2.153   5.620  25.799
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     292.50    
 decide> The unconnected minima in the chain and their distances are:
     2        5.27     3 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 3_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 420 RMS= 0.3019 Dev= 8.60% S= 6.84 time= 6.99
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     940 steps. Energy=    -389.7275325       time=       2.53
 Minus side of path:                     935 steps. Energy=    -388.7319319       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.7275325  5.8738         -383.8537256  4.8782         -388.7319319  10.687   9.929  20.829   6.961
        *NEW* (Placed in 5)                                     Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     190.95    
 decide> The unconnected minima in the chain and their distances are:
     2        5.76     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3542 Dev= 0.24% S= 6.12 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.97

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     911 steps. Energy=    -388.9285679       time=       3.11
 Minus side of path:                     906 steps. Energy=    -388.8754411       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9285679 0.71418E-01     -388.8571494 0.18292E-01     -388.8754411   2.175   2.163   5.710  25.394
        *NEW* (Placed in 6)                                     Known (#2)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     147.86    
 decide> The unconnected minima in the chain and their distances are:
     6        5.29     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4917 Dev= 0.63% S= 5.81 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.90
 isnewts> transition state is the same as number        2 energy=     -388.7159999755
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     155.08    
 decide> The unconnected minima in the chain and their distances are:
     6        5.37     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9933 Dev= 0.73% S= 5.94 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.32
 isnewts> transition state is the same as number        2 energy=     -388.7159999748
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     255.00    
 decide> The unconnected minima in the chain and their distances are:
     6        6.34     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.7035 Dev= 0.57% S= 6.72 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.28
 isnewts> transition state is the same as number        5 energy=     -388.8571494010
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     942 steps. Energy=    -388.9285679       time=       2.20
 Minus side of path:                     885 steps. Energy=    -388.8754411       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9285679 0.71418E-01     -388.8571494 0.18292E-01     -388.8754411   2.175   2.163   5.712  25.387
        Known (#6)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     294.60    
 decide> The unconnected minima in the chain and their distances are:
     6        6.65     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0367 Dev= 1.69% S= 7.51 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.43

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     917 steps. Energy=    -387.5301051       time=       2.24
 Minus side of path:                     951 steps. Energy=    -387.5522525       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5301051 0.28774E-01     -387.5013312 0.50921E-01     -387.5522525   2.073   2.053   5.340  27.151
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     270.91    
 decide> The unconnected minima in the chain and their distances are:
     6        6.47     7 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5932 Dev= 0.59% S= 7.33 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        139
 DNEB run yielded 1 true transition state(s) time=  11.67

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     977 steps. Energy=    -387.5581144       time=       3.68
 Minus side of path:                    1171 steps. Energy=    -387.5301052       time=       4.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5581144  1.7053         -385.8527826  1.6773         -387.5301052  39.054  33.099   2.089  69.400
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     295.72    
 decide> The unconnected minima in the chain and their distances are:
     6        5.29     4 
 

 tryconnect> 420-iteration DNEB run for minima 4_S and 6_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 420 RMS= 0.3680 Dev= 10.57% S= 6.72 time= 6.98
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     948 steps. Energy=    -389.7722105       time=       2.38
 Minus side of path:                     923 steps. Energy=    -388.7894030       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.7722105  5.8646         -383.9076180  4.8818         -388.7894030  10.731   9.950  20.812   6.967
        *NEW* (Placed in 9)                                     Known (#4)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     190.78    
 decide> The unconnected minima in the chain and their distances are:
     6        5.76     9 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.3148 Dev= 0.40% S= 6.26 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.16
 isnewts> transition state is the same as number        5 energy=     -388.8571494015
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     210.98    
 decide> The unconnected minima in the chain and their distances are:
     2        5.95     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2773 Dev= 0.56% S= 6.32 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.54
 isnewts> transition state is the same as number        5 energy=     -388.8571494012
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     310.15    
 decide> The unconnected minima in the chain and their distances are:
     6        5.37     3 
 

 tryconnect> 420-iteration DNEB run for minima 3_S and 6_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 420 RMS= 0.7487 Dev= 5.74% S= 6.75 time= 6.96
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.33
 isnewts> transition state is the same as number        9 energy=     -383.9076180401
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     965 steps. Energy=    -389.7722105       time=       2.35
 Minus side of path:                     939 steps. Energy=    -388.7894030       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.7722105  5.8646         -383.9076180  4.8818         -388.7894030  10.752   9.975  19.716   7.354
        Known (#9)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     336.30    
 decide> The unconnected minima in the chain and their distances are:
     2        6.95     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3001 Dev= 0.54% S= 7.75 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     957 steps. Energy=    -387.5522525       time=       2.29
 Minus side of path:                     973 steps. Energy=    -388.7894030       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5522525  2.3409         -385.2113404  3.5781         -388.7894030   6.062   5.031  37.614   3.855
        Known (#7)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     381.57    
 decide> The unconnected minima in the chain and their distances are:
     6        5.76     9 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 9_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 455 RMS= 0.0184 Dev= 5.30% S= 7.79 time= 8.10
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     948 steps. Energy=    -389.7722105       time=       2.25
 Minus side of path:                     961 steps. Energy=    -388.9285679       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.7722105  3.1820         -386.5902296  2.3383         -388.9285679   6.361   5.759  32.172   4.507
        Known (#9)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -387.5301052  2.3638        -385.1662914  3.5656        -388.7319319   6.244   5.179  37.632   3.853
   2     -388.7319319 0.15932E-01    -388.7160000 0.73403E-01    -388.7894030   2.165   2.153   5.621  25.797
   9     -388.7894030  4.8818        -383.9076180  5.8646        -389.7722105  10.731   9.950  20.812   6.967
  12     -389.7722105  3.1820        -386.5902296  2.3383        -388.9285679   6.361   5.759  32.172   4.507
   5     -388.9285679 0.71418E-01    -388.8571494 0.18292E-01    -388.8754411   2.175   2.163   5.710  25.394

 Number of TS in the path       =      5
 Number of cycles               =     16

 Elapsed time=                               165.25
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             60915 time=          81.73 %= 49.5
 OPTIM> # of energy+gradient+Hessian calls=       578 time=           2.57 %=  1.6
