
 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     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
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)@comp33.ch.
                 Created on  5/28/12 at 11:42:49 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 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>  237 Cartesian coordinates will be optimised for   79 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           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 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=    -286.3834905     RMS force=    0.9506783019E-06
 OPTIM> Final energy  =    -295.1427121     RMS force=    0.7623713803E-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=     6201.9    
 decide> The unconnected minima in the chain and their distances are:
     2       18.37     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3725 Dev= 0.88% S= 21.46 time= 0.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   1.72

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     827 steps. Energy=    -295.3976286       time=       0.82
 Minus side of path:                     495 steps. Energy=    -285.9649864       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3976286  9.4327         -285.9648956 0.90822E-04     -285.9649864  15.651  15.601   2.701  29.252
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     6490.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.93     4     3       11.78     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1844 Dev= 0.85% S= 18.15 time= 0.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     535 steps. Energy=    -285.9649864       time=       0.44
 Minus side of path:                     516 steps. Energy=    -288.4740549       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.9649864  1.2312         -284.7338322  3.7402         -288.4740549   6.196   5.687   8.033   9.834
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4247 Dev= 0.56% S= 13.82 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     535 steps. Energy=    -295.3976286       time=       0.45
 Minus side of path:                     495 steps. Energy=    -291.0818113       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3976286  4.5570         -290.8405985 0.24121         -291.0818113   8.833   8.473   3.020  26.161
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     5416.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.88     5     3        4.79     6     7        7.92     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3270 Dev= 0.42% S= 17.79 time= 0.55
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     521 steps. Energy=    -288.4740549       time=       0.43
 Minus side of path:                     536 steps. Energy=    -295.1427121       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.4740549  1.1380         -287.3360609  7.8067         -295.1427121  17.694  16.886   2.240  35.268
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 checkpair> Energies of the minima in the pair     3    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.9734 Dev= 1.54% S= 7.43 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     505 steps. Energy=    -295.5880862       time=       0.42
 Minus side of path:                     490 steps. Energy=    -291.5392557       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862  4.8956         -290.6925254 0.84673         -291.5392557   6.703   5.349   5.509  14.339
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4141 Dev= 0.53% S= 8.24 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     526 steps. Energy=    -291.0818113       time=       0.43
 Minus side of path:                     519 steps. Energy=    -286.3834905       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0818113  7.1877         -283.8941102  2.4894         -286.3834905   9.500   7.922   4.435  17.812
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     140.56    
 decide> The unconnected minima in the chain and their distances are:
     3        1.82     8     8        5.12     6 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0181 Dev= 0.04% S= 1.83 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     484 steps. Energy=    -295.5880862       time=       0.40
 Minus side of path:                     455 steps. Energy=    -295.3976286       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862 0.19202         -295.3960658 0.15628E-02     -295.3976286   1.833   1.824   3.821  20.676
        Known (#8)                                              Known (#3)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.8047 Dev= 1.38% S= 7.85 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        5 energy=     -290.6925254347
 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:                     506 steps. Energy=    -295.5880862       time=       0.42
 Minus side of path:                     504 steps. Energy=    -291.5392557       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862  4.8956         -290.6925254 0.84673         -291.5392557   6.703   5.349   5.482  14.410
        Known (#8)                                              Known (#9)
 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      6 steps with      1 missing connections, weight=     219.68    
 decide> The unconnected minima in the chain and their distances are:
     3        4.79     6 
 

 checkpair> Energies of the minima in the pair     3    6 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 3_F and 6_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 385 RMS= 0.1019 Dev= 1.80% S= 13.76 time= 2.72
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         69
 DNEB run yielded 2 true transition state(s) time=   1.79

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     525 steps. Energy=    -295.5880862       time=       0.44
 Minus side of path:                     502 steps. Energy=    -293.6423623       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862  6.7101         -288.8779564  4.7644         -293.6423623  11.602   7.891   8.405   9.400
        Known (#8)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     558 steps. Energy=    -295.3976286       time=       0.47
 Minus side of path:                     492 steps. Energy=    -290.8481315       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3976286  6.9924         -288.4052271  2.4429         -290.8481315  10.561   8.929   2.525  31.289
        Known (#6)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     268.99    
 decide> The unconnected minima in the chain and their distances are:
     8        5.12     6 
 

 tryconnect> 385-iteration DNEB run for minima 6_S and 8_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0538 Dev= 3.07% S= 14.03 time= 2.49
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.03
 isnewts> transition state is the same as number        5 energy=     -290.6925254346
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     501 steps. Energy=    -291.5392557       time=       0.41
 Minus side of path:                     517 steps. Energy=    -295.5880862       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5392557 0.66292         -290.8763374  4.7117         -295.5880862   8.884   6.859  11.522   6.856
        Known (#9)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     6.0662    
 decide> The unconnected minima in the chain and their distances are:
    12        1.82     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0376 Dev= 0.17% S= 1.83 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     470 steps. Energy=    -295.5880862       time=       0.38
 Minus side of path:                     479 steps. Energy=    -295.3976286       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862 0.19202         -295.3960658 0.15628E-02     -295.3976286   1.833   1.824   3.821  20.676
        Known (#12)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -286.3834905  2.4894        -283.8941102  7.1877        -291.0818113   9.500   7.922   4.435  17.812
   3     -291.0818113 0.24121        -290.8405985  4.5570        -295.3976286   8.833   8.473   3.020  26.161
  12     -295.3976286 0.15628E-02    -295.3960658 0.19202        -295.5880862   1.833   1.824   3.821  20.676
  11     -295.5880862  4.7117        -290.8763374 0.66292        -291.5392557   8.884   6.859  11.522   6.856
   5     -291.5392557 0.84673        -290.6925254  4.8956        -295.5880862   6.703   5.349   5.509  14.339
   7     -295.5880862 0.19202        -295.3960658 0.15628E-02    -295.3976286   1.833   1.824   3.821  20.676
   1     -295.3976286  9.4327        -285.9648956 0.90822E-04    -285.9649864  15.651  15.601   2.701  29.252
   2     -285.9649864  1.2312        -284.7338322  3.7402        -288.4740549   6.196   5.687   8.033   9.834
   4     -288.4740549  1.1380        -287.3360609  7.8067        -295.1427121  17.694  16.886   2.240  35.268

 Number of TS in the path       =      9
 Number of cycles               =      7

 Elapsed time=                                28.32
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             31882 time=          17.56 %= 62.0
 OPTIM> # of energy+gradient+Hessian calls=       389 time=           0.43 %=  1.5
