
 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)@comp35.ch.
                 Created on  5/28/12 at 11:45:40 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -293.5765091     RMS force=    0.8523751533E-06
 OPTIM> Final energy  =    -294.8396903     RMS force=    0.8897345936E-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=     45211.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.62     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.2593 Dev= 1.74% S= 45.47 time= 1.88
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   1.56

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     567 steps. Energy=    -297.4308116       time=       0.45
 Minus side of path:                     563 steps. Energy=    -293.5432450       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4308116  6.6154         -290.8153718  2.7279         -293.5432450  28.963  27.345   2.463  32.077
        *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:                     538 steps. Energy=    -296.1746918       time=       0.43
 Minus side of path:                     532 steps. Energy=    -295.3975631       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1746918  4.2550         -291.9197089  3.4779         -295.3975631   9.580   7.050  10.414   7.586
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     6061.5    
 decide> The unconnected minima in the chain and their distances are:
     2       18.21     3     4        2.68     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.3972 Dev= 1.80% S= 21.02 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     712 steps. Energy=    -295.3730923       time=       0.62
 Minus side of path:                     509 steps. Energy=    -297.4195787       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3730923  5.4000         -289.9730835  7.4465         -297.4195787  11.852   6.767  13.158   6.004
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1791 Dev= 0.03% S= 2.85 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     498 steps. Energy=    -293.5765091       time=       0.37
 Minus side of path:                     506 steps. Energy=    -293.5432450       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5765091  1.0013         -292.5752252 0.96802         -293.5432450   2.851   2.678  26.963   2.930
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     5409.7    
 decide> The unconnected minima in the chain and their distances are:
     2       17.41     8     7        2.68     6     6        4.86     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4556 Dev= 0.50% S= 18.62 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     489 steps. Energy=    -298.3840647       time=       0.38
 Minus side of path:                     500 steps. Energy=    -297.4195787       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.3840647  4.7457         -293.6383922  3.7812         -297.4195787   6.505   5.845  16.369   4.826
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1770 Dev= 0.04% S= 2.83 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     476 steps. Energy=    -295.3975631       time=       0.36
 Minus side of path:                     486 steps. Energy=    -295.3730923       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3975631  1.0121         -294.3854780 0.98761         -295.3730923   2.837   2.679  28.202   2.801
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4802 Dev= 0.34% S= 5.28 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   2.10

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     508 steps. Energy=    -295.3975631       time=       0.39
 Minus side of path:                     481 steps. Energy=    -295.3730923       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3975631 0.43470         -294.9628642 0.41023         -295.3730923   2.596   2.523  26.365   2.996
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     5181.6    
 decide> The unconnected minima in the chain and their distances are:
     2       17.14     9     7        5.24     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.5171 Dev= 0.69% S= 17.83 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     482 steps. Energy=    -294.9252502       time=       0.38
 Minus side of path:                     540 steps. Energy=    -298.3455568       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9252502  1.1343         -293.7909677  4.5546         -298.3455568  18.462  17.170   1.812  43.606
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7196 Dev= 0.29% S= 5.72 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.53
 isnewts> transition state is the same as number        6 energy=     -294.3854780044
 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:                     499 steps. Energy=    -295.3975631       time=       0.38
 Minus side of path:                     513 steps. Energy=    -295.3730923       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3975631  1.0121         -294.3854780 0.98761         -295.3730923   2.837   2.679  28.193   2.802
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     178.09    
 decide> The unconnected minima in the chain and their distances are:
     2        2.01    10    11        1.68     9     8        5.49     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0554 Dev= 0.09% S= 2.03 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     486 steps. Energy=    -294.9252502       time=       0.38
 Minus side of path:                     487 steps. Energy=    -294.8396903       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9252502 0.10585         -294.8194042 0.20286E-01     -294.8396903   2.040   2.006  21.994   3.592
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0258 Dev= 0.06% S= 1.70 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     451 steps. Energy=    -298.3455568       time=       0.34
 Minus side of path:                     458 steps. Energy=    -298.3840647       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.3455568 0.18251E-01     -298.3273055 0.56759E-01     -298.3840647   1.765   1.683  21.185   3.729
        Known (#11)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.5439 Dev= 1.85% S= 8.02 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     499 steps. Energy=    -297.4308116       time=       0.38
 Minus side of path:                     534 steps. Energy=    -295.3975631       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4308116  4.5885         -292.8423046  2.5553         -295.3975631   9.961   6.768  10.745   7.352
        Known (#3)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     110.32    
 decide> The unconnected minima in the chain and their distances are:
     6        4.80    12 
 

 checkpair> Energies of the minima in the pair     6   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 3.3837 Dev= 5.68% S= 7.55 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   1.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     680 steps. Energy=    -295.3975631       time=       0.58
 Minus side of path:                     553 steps. Energy=    -293.2941505       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3975631  4.9468         -290.4508073  2.8433         -293.2941505  23.498  22.389   2.241  35.256
        Known (#12)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     165.71    
 decide> The unconnected minima in the chain and their distances are:
     7        5.49    12 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9553 Dev= 0.19% S= 7.89 time= 0.07
 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

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     493 steps. Energy=    -295.3730923       time=       0.38
 Minus side of path:                     491 steps. Energy=    -295.3975631       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3730923 0.98761         -294.3854780  1.0121         -295.3975631   2.837   2.679  28.202   2.801
        *NEW* (Placed in 14)                                    Known (#12)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     109.47    
 decide> The unconnected minima in the chain and their distances are:
     8        4.78    14 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3425 Dev= 0.20% S= 5.20 time= 0.08
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.29
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     110.31    
 decide> The unconnected minima in the chain and their distances are:
     7        4.80    14 
 

 checkpair> Energies of the minima in the pair     7   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.1858 Dev= 7.94% S= 7.29 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     499 steps. Energy=    -297.4195787       time=       0.38
 Minus side of path:                     509 steps. Energy=    -295.3730923       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4195787  3.6743         -293.7452369  1.6279         -295.3730923   5.242   4.785  17.608   4.487
        Known (#8)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -293.5765091  1.0013        -292.5752252 0.96802        -293.5432450   2.851   2.678  26.963   2.930
   1     -293.5432450  2.7279        -290.8153718  6.6154        -297.4308116  28.963  27.345   2.463  32.077
  12     -297.4308116  4.5885        -292.8423046  2.5553        -295.3975631   9.961   6.768  10.745   7.352
  14     -295.3975631  1.0121        -294.3854780 0.98761        -295.3730923   2.837   2.679  28.202   2.801
  15     -295.3730923  1.6279        -293.7452369  3.6743        -297.4195787   5.242   4.785  17.608   4.487
   5     -297.4195787  3.7812        -293.6383922  4.7457        -298.3840647   6.505   5.845  16.369   4.826
  11     -298.3840647 0.56759E-01    -298.3273055 0.18251E-01    -298.3455568   1.765   1.683  21.185   3.729
   8     -298.3455568  4.5546        -293.7909677  1.1343        -294.9252502  18.462  17.170   1.812  43.606
  10     -294.9252502 0.10585        -294.8194042 0.20286E-01    -294.8396903   2.040   2.006  21.994   3.592

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

 Elapsed time=                                34.26
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             33565 time=          16.85 %= 49.2
 OPTIM> # of energy+gradient+Hessian calls=       814 time=           0.84 %=  2.5
