
 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)@comp34.ch.
                 Created on  5/28/12 at 11:39:51 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=    -292.0043164     RMS force=    0.9940524128E-06
 OPTIM> Final energy  =    -290.9119713     RMS force=    0.9919190538E-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=     42868.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.00     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 350 RMS= 0.2860 Dev= 2.30% S= 50.05 time= 2.03
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         62
 DNEB run yielded 2 true transition state(s) time=   1.95

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     555 steps. Energy=    -289.2909295       time=       0.44
 Minus side of path:                     647 steps. Energy=    -290.5381935       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  2.3578         -286.9331673  3.6050         -290.5381935  13.998  10.955   5.882  13.431
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     511 steps. Energy=    -290.9119713       time=       0.43
 Minus side of path:                     597 steps. Energy=    -293.9590557       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9119713  5.6572         -285.2547614  8.7043         -293.9590557  13.546  11.253   4.933  16.014
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     28303.    
 decide> The unconnected minima in the chain and their distances are:
     5       29.49     3     4       13.85     1 
 

 tryconnect> 280-iteration DNEB run for minima 3_U and 5_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2917 Dev= 2.33% S= 38.05 time= 1.29
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):        169
 DNEB run yielded 2 true transition state(s) time=   4.82

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     561 steps. Energy=    -289.2909295       time=       0.45
 Minus side of path:                     659 steps. Energy=    -290.5381935       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  3.2421         -286.0487803  4.4894         -290.5381935  14.890   9.944   3.498  22.583
        Known (#3)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     495 steps. Energy=    -288.7006341       time=       0.41
 Minus side of path:                     897 steps. Energy=    -293.9590557       time=       0.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7006341  3.6068         -285.0938171  8.8652         -293.9590557  12.817   8.948   5.851  13.501
        *NEW* (Placed in 7)                                     Known (#5)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3210 Dev= 0.58% S= 16.62 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     516 steps. Energy=    -289.0233449       time=       0.41
 Minus side of path:                     636 steps. Energy=    -292.6027764       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0233449  2.6012         -286.4221028  6.1807         -292.6027764  12.014  10.166   3.740  21.123
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     26010.    
 decide> The unconnected minima in the chain and their distances are:
     7       28.98     3     4        9.84     8     9        8.98     1 
 

 tryconnect> 280-iteration DNEB run for minima 3_U and 7_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1398 Dev= 2.70% S= 34.32 time= 1.29
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=   1.99

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     568 steps. Energy=    -289.2909295       time=       0.46
 Minus side of path:                     501 steps. Energy=    -287.6760400       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  3.7952         -285.4957669  2.1803         -287.6760400  13.731  12.191   2.757  28.655
        Known (#3)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     483 steps. Energy=    -291.5341194       time=       0.39
 Minus side of path:                     467 steps. Energy=    -291.6405181       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5341194 0.89856         -290.6355578  1.0050         -291.6405181   2.838   2.675  28.546   2.767
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3870 Dev= 0.60% S= 10.05 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.39

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     506 steps. Energy=    -287.0162422       time=       0.40
 Minus side of path:                     570 steps. Energy=    -289.0233449       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.0162422 0.41605         -286.6001965  2.4231         -289.0233449  12.000  11.121   2.303  34.302
        *NEW* (Placed in 13)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1328 Dev= 0.18% S= 10.88 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     489 steps. Energy=    -292.0043164       time=       0.38
 Minus side of path:                     542 steps. Energy=    -292.6027764       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0043164 0.56369         -291.4406295  1.1621         -292.6027764   8.066   7.647   2.951  26.774
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     9440.4    
 decide> The unconnected minima in the chain and their distances are:
     7        4.52    11    12       20.00    10     6       10.74     8     9        4.79    14 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2675 Dev= 0.32% S= 4.70 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     490 steps. Energy=    -288.7006341       time=       0.40
 Minus side of path:                     510 steps. Energy=    -291.5341194       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7006341 0.11962         -288.5810121  2.9531         -291.5341194   4.793   4.524   7.467  10.579
        Known (#7)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 10_U and 12_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.7393 Dev= 0.60% S= 22.03 time= 0.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     564 steps. Energy=    -289.5540891       time=       0.46
 Minus side of path:                     505 steps. Energy=    -287.6760400       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5540891  2.0193         -287.5347996 0.14124         -287.6760400   5.195   4.147  20.014   3.947
        *NEW* (Placed in 15)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 6_U and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3691 Dev= 0.42% S= 11.76 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     492 steps. Energy=    -290.5381935       time=       0.38
 Minus side of path:                     557 steps. Energy=    -292.6027764       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  1.8026         -288.7355695  3.8672         -292.6027764  13.393  12.727   2.323  34.005
        Known (#6)                                              Known (#14)
 Unconnected minimum 6 found its way to S set.

 checkpair> Energies of the minima in the pair     9   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9244 Dev= 0.38% S= 7.41 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=   0.68

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     521 steps. Energy=    -292.6027764       time=       0.41
 Minus side of path:                     508 steps. Energy=    -292.6027764       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6027764  6.2197         -286.3830836  6.2197         -292.6027764   8.640   4.817  19.409   4.070
        Known (#14)                                             Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     8405.2    
 decide> The unconnected minima in the chain and their distances are:
    12       20.33    15 
 

 tryconnect> 210-iteration DNEB run for minima 12_F and 15_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1722 Dev= 0.19% S= 21.36 time= 0.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     714 steps. Energy=    -291.6405181       time=       0.65
 Minus side of path:                     510 steps. Energy=    -289.5540891       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6405181  2.1871         -289.4533734 0.10072         -289.5540891  20.879  20.359   3.792  20.835
        Known (#12)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -292.0043164 0.56369        -291.4406295  1.1621        -292.6027764   8.066   7.647   2.951  26.774
  12     -292.6027764  3.8672        -288.7355695  1.8026        -290.5381935  13.393  12.727   2.323  34.005
   3     -290.5381935  4.4894        -286.0487803  3.2421        -289.2909295  14.890   9.944   3.498  22.583
   6     -289.2909295  3.7952        -285.4957669  2.1803        -287.6760400  13.731  12.191   2.757  28.655
  11     -287.6760400 0.14124        -287.5347996  2.0193        -289.5540891   5.195   4.147  20.014   3.947
  14     -289.5540891 0.10072        -289.4533734  2.1871        -291.6405181  20.879  20.359   3.792  20.835
   7     -291.6405181  1.0050        -290.6355578 0.89856        -291.5341194   2.838   2.675  28.546   2.767
  10     -291.5341194  2.9531        -288.5810121 0.11962        -288.7006341   4.793   4.524   7.467  10.579
   4     -288.7006341  3.6068        -285.0938171  8.8652        -293.9590557  12.817   8.948   5.851  13.501
   2     -293.9590557  8.7043        -285.2547614  5.6572        -290.9119713  13.546  11.253   4.933  16.014

 Number of TS in the path       =     10
 Number of cycles               =      5

 Elapsed time=                                36.12
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             36068 time=          19.01 %= 52.6
 OPTIM> # of energy+gradient+Hessian calls=       744 time=           0.80 %=  2.2
