
 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 12:21: 2 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.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.7813238     RMS force=    0.8436273478E-06
 OPTIM> Final energy  =    -291.0773929     RMS force=    0.9188460338E-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=     5648.4    
 decide> The unconnected minima in the chain and their distances are:
     2       17.81     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.5302 Dev= 0.86% S= 21.54 time= 0.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   1.70

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     538 steps. Energy=    -286.6669664       time=       0.42
 Minus side of path:                     525 steps. Energy=    -286.7682045       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.6669664 0.70722         -285.9597466 0.80846         -286.7682045   5.960   5.235   9.043   8.736
        *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      1 steps with      1 missing connections, weight=     11297.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.81     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.3280 Dev= 4.98% S= 31.75 time= 9.94
 Following    3 images are candidates for TS:    3   11   17  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         47
 DNEB run yielded 3 true transition state(s) time=   2.72

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     541 steps. Energy=    -290.6277441       time=       0.43
 Minus side of path:                     500 steps. Energy=    -290.6277441       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6277441  3.1250         -287.5026949  3.1250         -290.6277441  11.123   4.836  19.037   4.150
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     783 steps. Energy=    -291.4256566       time=       0.76
 Minus side of path:                     707 steps. Energy=    -286.2392709       time=       0.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4256566  12.093         -279.3329169  6.9064         -286.2392709  23.863  14.526   6.885  11.474
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     572 steps. Energy=    -292.0073299       time=       0.47
 Minus side of path:                     531 steps. Energy=    -285.5619098       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0073299  8.5742         -283.4331048  2.1288         -285.5619098  14.485  12.210   6.331  12.479
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3773.2    
 decide> The unconnected minima in the chain and their distances are:
     2       15.07     5     6        7.05     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.9745 Dev= 0.75% S= 17.16 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     633 steps. Energy=    -290.8228481       time=       0.55
 Minus side of path:                     698 steps. Energy=    -287.6982703       time=       0.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8228481  8.6519         -282.1709905  5.5273         -287.6982703  26.117  20.931   1.911  41.337
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2493 Dev= 0.12% S= 7.33 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     491 steps. Energy=    -290.6277441       time=       0.39
 Minus side of path:                     521 steps. Energy=    -290.7813238       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6277441 0.36122         -290.2665249 0.51480         -290.7813238   7.758   7.049   7.895  10.006
        Known (#6)                                              Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     2549.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.29    11    12       10.39     8     7        6.97     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 11_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1736 Dev= 0.45% S= 10.88 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     514 steps. Energy=    -291.0773929       time=       0.42
 Minus side of path:                     535 steps. Energy=    -290.5396292       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0773929  1.7617         -289.3156532  1.2240         -290.5396292  11.106   9.829  10.375   7.614
        Known (#2)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 12_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.4101 Dev= 1.09% S= 11.88 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     564 steps. Energy=    -287.2305717       time=       0.45
 Minus side of path:                     549 steps. Energy=    -288.5143927       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.2305717  1.7411         -285.4894493  3.0249         -288.5143927  13.814   9.152   9.101   8.681
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6472 Dev= 0.72% S= 8.80 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     485 steps. Energy=    -290.7813238       time=       0.37
 Minus side of path:                     520 steps. Energy=    -291.4256566       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7813238 0.15118E-01     -290.7662053 0.65945         -291.4256566   5.208   5.071   7.795  10.134
        Known (#1)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      5 missing connections, weight=     1056.5    
 decide> The unconnected minima in the chain and their distances are:
    13        2.72    11    12        3.79     3     3        5.12    14    15        9.03     8     7        4.79    16 
 

 tryconnect> 70-iteration DNEB run for minima 11_U and 13_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0724 Dev= 0.32% S= 2.73 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     511 steps. Energy=    -290.8228481       time=       0.41
 Minus side of path:                     494 steps. Energy=    -290.5396292       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8228481 0.36164         -290.4612066 0.78423E-01     -290.5396292   2.865   2.719   2.118  37.298
        Known (#11)                                             Known (#13)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 12_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1735 Dev= 0.05% S= 3.84 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     513 steps. Energy=    -287.6982703       time=       0.40
 Minus side of path:                     489 steps. Energy=    -286.6669664       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6982703  1.2448         -286.4534524 0.21351         -286.6669664   3.902   3.790   4.802  16.453
        Known (#12)                                             Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0936 Dev= 0.74% S= 5.24 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     510 steps. Energy=    -286.6669664       time=       0.39
 Minus side of path:                     526 steps. Energy=    -287.2305717       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.6669664 0.46084E-01     -286.6208827 0.60969         -287.2305717   5.266   5.124   7.581  10.421
        Known (#3)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 15_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5487 Dev= 0.69% S= 10.00 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     517 steps. Energy=    -290.6048816       time=       0.40
 Minus side of path:                     507 steps. Energy=    -286.2392709       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6048816  4.8834         -285.7214908 0.51778         -286.2392709   5.881   4.883  24.201   3.264
        *NEW* (Placed in 17)                                    Known (#8)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 16_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5489 Dev= 1.26% S= 7.36 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     452 steps. Energy=    -286.3575980       time=       0.38
 Minus side of path:                     666 steps. Energy=    -291.4256566       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3575980 0.21532E-01     -286.3360658  5.0896         -291.4256566  20.293  19.789   2.455  32.180
        *NEW* (Placed in 18)                                    Known (#16)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     705.00    
 decide> The unconnected minima in the chain and their distances are:
    15        7.85    17     7        4.79    16 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6621 Dev= 0.96% S= 8.25 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     528 steps. Energy=    -289.2937991       time=       0.42
 Minus side of path:                     518 steps. Energy=    -290.6048816       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2937991 0.38902         -288.9047753  1.7001         -290.6048816   5.043   4.841  12.327   6.409
        *NEW* (Placed in 19)                                    Known (#17)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7   16 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 7_U and 16_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0446 Dev= 5.31% S= 10.73 time= 2.48
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     530 steps. Energy=    -291.4256566       time=       0.42
 Minus side of path:                     527 steps. Energy=    -291.4256566       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4256566  4.9004         -286.5253043  4.9004         -291.4256566   8.158   4.908  18.161   4.350
        Known (#16)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     265.29    
 decide> The unconnected minima in the chain and their distances are:
    15        6.43    19 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 19_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8498 Dev= 0.44% S= 6.90 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   8.15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     530.57    
 decide> The unconnected minima in the chain and their distances are:
    15        6.43    19 
 

 tryconnect> 490-iteration DNEB run for minima 15_F and 19_S using 14 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 490 RMS= 0.0138 Dev= 2.97% S= 9.96 time= 3.68
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     547 steps. Energy=    -288.5143927       time=       0.44
 Minus side of path:                     518 steps. Energy=    -289.2937991       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5143927  4.1151         -284.3992641  4.8945         -289.2937991   8.494   6.435   9.792   8.068
        Known (#15)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -290.7813238 0.15118E-01    -290.7662053 0.65945        -291.4256566   5.208   5.071   7.795  10.134
  16     -291.4256566  4.9004        -286.5253043  4.9004        -291.4256566   8.158   4.908  18.161   4.350
   3     -291.4256566  12.093        -279.3329169  6.9064        -286.2392709  23.863  14.526   6.885  11.474
  13     -286.2392709 0.51778        -285.7214908  4.8834        -290.6048816   5.881   4.883  24.201   3.264
  15     -290.6048816  1.7001        -288.9047753 0.38902        -289.2937991   5.043   4.841  12.327   6.409
  17     -289.2937991  4.8945        -284.3992641  4.1151        -288.5143927   8.494   6.435   9.792   8.068
   8     -288.5143927  3.0249        -285.4894493  1.7411        -287.2305717  13.814   9.152   9.101   8.681
  12     -287.2305717 0.60969        -286.6208827 0.46084E-01    -286.6669664   5.266   5.124   7.581  10.421
  11     -286.6669664 0.21351        -286.4534524  1.2448        -287.6982703   3.902   3.790   4.802  16.453
   5     -287.6982703  5.5273        -282.1709905  8.6519        -290.8228481  26.117  20.931   1.911  41.337
  10     -290.8228481 0.36164        -290.4612066 0.78423E-01    -290.5396292   2.865   2.719   2.118  37.298
   7     -290.5396292  1.2240        -289.3156532  1.7617        -291.0773929  11.106   9.829  10.375   7.614

 Number of TS in the path       =     12
 Number of cycles               =      8

 Elapsed time=                                59.16
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             64922 time=          33.16 %= 56.0
 OPTIM> # of energy+gradient+Hessian calls=       929 time=           1.02 %=  1.7
