
 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: 2:14 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      304.2642554    
 Double-ended search iterations= 1030 RMS= 5.8611 Dev= 0.17% S= 37.53 time= 5.85
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     688 steps. Energy=    -295.3730923       time=       0.60
 Minus side of path:                     551 steps. Energy=    -293.2757925       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3730923  4.9267         -290.4463641  2.8294         -293.2757925  23.261  22.177   2.229  35.435
        *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=     18091.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.65     4     3       25.93     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 203 RMS= 59.2667 Dev= 32.53% S= 37.75 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.47

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     455 steps. Energy=    -294.4141765       time=       0.35
 Minus side of path:                     495 steps. Energy=    -294.4991669       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4141765 0.27532E-01     -294.3866440 0.11252         -294.4991669   2.123   2.093  21.654   3.648
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 3_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 444 RMS= 5.2174 Dev= 0.48% S= 26.44 time= 1.63
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        126
 DNEB run yielded 2 true transition state(s) time=   3.71

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     527 steps. Energy=    -295.3730923       time=       0.42
 Minus side of path:                     501 steps. Energy=    -297.4195787       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3730923  1.6279         -293.7452369  3.6743         -297.4195787   5.242   4.785  17.605   4.487
        Known (#3)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     774 steps. Energy=    -295.3730923       time=       0.70
 Minus side of path:                     592 steps. Energy=    -296.7298874       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3730923  5.0420         -290.3311136  6.3988         -296.7298874  37.682  33.512   2.158  36.607
        Known (#3)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     10240.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.10     5     5        7.57     4     8       21.38     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4936 Dev= 3.26% S= 3.55 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     494 steps. Energy=    -294.4141765       time=       0.39
 Minus side of path:                     499 steps. Energy=    -294.9820453       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4141765 0.57148         -293.8426970  1.1393         -294.9820453   5.893   5.643   3.124  25.284
        Known (#5)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 252 RMS= 15.2156 Dev= 6.02% S= 9.73 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     498 steps. Energy=    -293.8953551       time=       0.40
 Minus side of path:                     498 steps. Energy=    -293.2757925       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8953551  1.1675         -292.7278653 0.54793         -293.2757925   6.417   6.143   2.824  27.977
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 8_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 1.3536 Dev= 4.01% S= 24.68 time= 0.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   1.99

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     564 steps. Energy=    -293.5765091       time=       0.43
 Minus side of path:                     573 steps. Energy=    -297.4195787       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5765091  2.7083         -290.8682027  6.5514         -297.4195787  29.365  27.554   2.484  31.807
        Known (#1)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     364.05    
 decide> The unconnected minima in the chain and their distances are:
     2        3.77     6     9        5.85    10    11        4.80     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 2.2603 Dev= 4.34% S= 4.42 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.57
 isnewts> transition state is the same as number        2 energy=     -294.3866439837
 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:                     462 steps. Energy=    -294.4141765       time=       0.36
 Minus side of path:                     505 steps. Energy=    -294.4991669       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4141765 0.27532E-01     -294.3866440 0.11252         -294.4991669   2.123   2.093  21.655   3.648
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 281 RMS= 19.5104 Dev= 35.16% S= 8.34 time= 0.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     506 steps. Energy=    -293.8953551       time=       0.41
 Minus side of path:                     491 steps. Energy=    -294.9820453       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8953551  3.7415         -290.1538291  4.8282         -294.9820453   6.514   5.856  15.516   5.092
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7495 Dev= 0.77% S= 7.71 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     490 steps. Energy=    -293.8953551       time=       0.39
 Minus side of path:                     507 steps. Energy=    -293.2757925       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8953551  1.1675         -292.7278653 0.54793         -293.2757925   6.417   6.143   2.823  27.980
        *NEW* (Placed in 12)                                    Known (#4)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     169.81    
 decide> The unconnected minima in the chain and their distances are:
     2        3.10     5    10        4.80    12 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 245 RMS= 0.1245 Dev= 4.50% S= 4.19 time= 0.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68
 isnewts> transition state is the same as number        5 energy=     -293.8426969854
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     486 steps. Energy=    -294.4141765       time=       0.39
 Minus side of path:                     501 steps. Energy=    -294.9820453       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4141765 0.57148         -293.8426970  1.1393         -294.9820453   5.893   5.643   3.124  25.286
        Known (#5)                                              Known (#9)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair    10   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6089 Dev= 1.47% S= 7.39 time= 0.08
 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 12 ...
 Plus  side of path:                     534 steps. Energy=    -293.2757925       time=       0.44
 Minus side of path:                     520 steps. Energy=    -293.7080113       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2757925  2.3852         -290.8905899  2.8174         -293.7080113   9.833   5.667  15.038   5.253
        Known (#4)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     117.47    
 decide> The unconnected minima in the chain and their distances are:
     2        3.10     5    11        3.05    13 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 5_U using 13 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 455 RMS= 0.2355 Dev= 5.30% S= 5.55 time= 3.33
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68
 isnewts> transition state is the same as number        5 energy=     -293.8426969853
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 70-iteration DNEB run for minima 11_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2764 Dev= 1.97% S= 3.48 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number        6 energy=     -292.7278653131
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     513 steps. Energy=    -293.8953551       time=       0.42
 Minus side of path:                     538 steps. Energy=    -293.2757925       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8953551  1.1675         -292.7278653 0.54793         -293.2757925   6.417   6.143   2.823  27.983
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     164.14    
 decide> The unconnected minima in the chain and their distances are:
     2        3.77     6    11        3.05    13 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 6_U using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 280 RMS= 0.1203 Dev= 3.51% S= 4.58 time= 1.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     502 steps. Energy=    -295.0845627       time=       0.41
 Minus side of path:                     496 steps. Energy=    -294.4991669       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0845627  1.1513         -293.9332188 0.56595         -294.4991669   6.011   5.766   3.049  25.914
        *NEW* (Placed in 14)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 11_U and 13_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 245 RMS= 1.1088 Dev= 5.22% S= 4.19 time= 0.96
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number        6 energy=     -292.7278653131
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     209.30    
 decide> The unconnected minima in the chain and their distances are:
     2        5.94    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 324 RMS= 7.1750 Dev= 1.56% S= 6.17 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     519 steps. Energy=    -294.8396903       time=       0.42
 Minus side of path:                     516 steps. Energy=    -293.7080113       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8396903  4.8535         -289.9862292  3.7218         -293.7080113   6.569   5.944  15.629   5.055
        Known (#2)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -293.5765091  2.7083        -290.8682027  6.5514        -297.4195787  29.365  27.554   2.484  31.807
   3     -297.4195787  3.6743        -293.7452369  1.6279        -295.3730923   5.242   4.785  17.605   4.487
   1     -295.3730923  4.9267        -290.4463641  2.8294        -293.2757925  23.261  22.177   2.229  35.435
  12     -293.2757925  2.3852        -290.8905899  2.8174        -293.7080113   9.833   5.667  15.038   5.253
  15     -293.7080113  3.7218        -289.9862292  4.8535        -294.8396903   6.569   5.944  15.629   5.055

 Number of TS in the path       =      5
 Number of cycles               =      8

 Elapsed time=                                49.40
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             56062 time=          29.34 %= 59.4
 OPTIM> # of energy+gradient+Hessian calls=       928 time=           0.97 %=  2.0
