
 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 12:17:10 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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.2934512     RMS force=    0.9723004707E-06
 OPTIM> Final energy  =    -291.1187243     RMS force=    0.9514440653E-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=     3014.3    
 decide> The unconnected minima in the chain and their distances are:
     2       14.45     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4679 Dev= 0.75% S= 16.75 time= 0.35
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     579 steps. Energy=    -291.1187243       time=       0.48
 Minus side of path:                     547 steps. Energy=    -291.7370516       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1187243  6.4160         -284.7027459  7.0343         -291.7370516  27.920  24.202   2.267  34.854
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     6028.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.45     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1516 Dev= 5.42% S= 23.98 time= 10.17
 Following    2 images are candidates for TS:    5   18  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   1.28

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     632 steps. Energy=    -294.0449463       time=       0.54
 Minus side of path:                     540 steps. Energy=    -285.6299135       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0449463  15.589         -278.4563763  7.1735         -285.6299135  15.546  11.482   5.462  14.465
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     543 steps. Energy=    -291.1187243       time=       0.44
 Minus side of path:                     538 steps. Energy=    -294.0449463       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1187243  4.4168         -286.7018798  7.3431         -294.0449463  15.482   6.501  10.765   7.339
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     185.79    
 decide> The unconnected minima in the chain and their distances are:
     5        5.71     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6390 Dev= 0.48% S= 6.58 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   1.75

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     503 steps. Energy=    -293.4781498       time=       0.39
 Minus side of path:                     513 steps. Energy=    -289.3583955       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4781498  4.8898         -288.5883973 0.77000         -289.3583955   6.742   5.314  22.546   3.504
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     371.57    
 decide> The unconnected minima in the chain and their distances are:
     5        5.71     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 5_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 455 RMS= 0.0553 Dev= 1.78% S= 8.40 time= 3.31
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   1.66
 isnewts> transition state is the same as number        4 energy=     -288.5883973298
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     515 steps. Energy=    -289.3583955       time=       0.40
 Minus side of path:                     522 steps. Energy=    -293.4781498       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3583955 0.77000         -288.5883973  4.8898         -293.4781498   6.753   5.339  22.539   3.505
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     557.36    
 decide> The unconnected minima in the chain and their distances are:
     5        5.71     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0120 Dev= 5.17% S= 8.78 time= 10.25
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.49
 isnewts> transition state is the same as number        4 energy=     -288.5883973298
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2299.8    
 decide> The unconnected minima in the chain and their distances are:
     4       13.20     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1447 Dev= 0.44% S= 14.23 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   2.50

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     537 steps. Energy=    -292.0989210       time=       0.46
 Minus side of path:                     780 steps. Energy=    -294.0449463       time=       0.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0989210  5.3890         -286.7099224  7.3350         -294.0449463  33.828  22.926   2.279  34.660
        *NEW* (Placed in 8)                                     Known (#4)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4599.6    
 decide> The unconnected minima in the chain and their distances are:
     4       13.20     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0258 Dev= 4.82% S= 19.65 time= 10.11
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        2 energy=     -278.4563762547
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     651 steps. Energy=    -294.0449463       time=       0.56
 Minus side of path:                     529 steps. Energy=    -285.6299135       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0449463  15.589         -278.4563763  7.1735         -285.6299135  15.545  11.487   5.512  14.332
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5081.7    
 decide> The unconnected minima in the chain and their distances are:
     8       17.19     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1998 Dev= 1.05% S= 19.18 time= 0.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     550 steps. Energy=    -292.0989210       time=       0.47
 Minus side of path:                     599 steps. Energy=    -294.0449463       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0989210  4.4017         -287.6972044  6.3477         -294.0449463  24.580  22.454   2.408  32.806
        Known (#8)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     8416.4    
 decide> The unconnected minima in the chain and their distances are:
     3       20.34     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2583 Dev= 1.62% S= 24.18 time= 0.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.04

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     516 steps. Energy=    -292.2682501       time=       0.43
 Minus side of path:                     563 steps. Energy=    -291.7370516       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2682501  3.3795         -288.8887431  2.8483         -291.7370516  10.686   7.203  15.174   5.206
        *NEW* (Placed in 9)                                     Known (#3)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     6807.7    
 decide> The unconnected minima in the chain and their distances are:
     9       18.95     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 9_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2596 Dev= 0.95% S= 21.03 time= 0.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number        8 energy=     -287.6972043763
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     589 steps. Energy=    -294.0449463       time=       0.49
 Minus side of path:                     557 steps. Energy=    -292.0989210       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0449463  6.3477         -287.6972044  4.4017         -292.0989210  24.576  22.448   2.409  32.791
        Known (#4)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     10163.    
 decide> The unconnected minima in the chain and their distances are:
     8       17.19     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.1349 Dev= 4.36% S= 21.74 time= 10.75
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     550 steps. Energy=    -286.9848533       time=       0.44
 Minus side of path:                     535 steps. Energy=    -281.7218363       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.9848533  6.7393         -280.2455886  1.4762         -281.7218363  10.032   8.380  14.456   5.465
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2447.0    
 decide> The unconnected minima in the chain and their distances are:
     4        9.11    11    11       11.91     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.3602 Dev= 0.77% S= 10.54 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     585 steps. Energy=    -294.0449463       time=       0.48
 Minus side of path:                     529 steps. Energy=    -281.7218363       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0449463  13.495         -280.5503263  1.1715         -281.7218363  10.963   9.139   4.150  19.037
        Known (#4)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2889 Dev= 1.28% S= 13.11 time= 0.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number       11 energy=     -280.2455885860
 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:                     559 steps. Energy=    -286.9848533       time=       0.45
 Minus side of path:                     541 steps. Energy=    -281.7218363       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.9848533  6.7393         -280.2455886  1.4762         -281.7218363  10.031   8.381  14.429   5.475
        Known (#10)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2982.0    
 decide> The unconnected minima in the chain and their distances are:
    10       14.39     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2451 Dev= 0.54% S= 15.56 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     522 steps. Energy=    -286.9848533       time=       0.41
 Minus side of path:                     589 steps. Energy=    -290.2934512       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.9848533 0.71147         -286.2733787  4.0201         -290.2934512  15.598  14.447   4.799  16.460
        Known (#10)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -290.2934512  4.0201        -286.2733787 0.71147        -286.9848533  15.598  14.447   4.799  16.460
  11     -286.9848533  6.7393        -280.2455886  1.4762        -281.7218363  10.032   8.380  14.456   5.465
  12     -281.7218363  1.1715        -280.5503263  13.495        -294.0449463  10.963   9.139   4.150  19.037
   3     -294.0449463  7.3431        -286.7018798  4.4168        -291.1187243  15.482   6.501  10.765   7.339

 Number of TS in the path       =      4
 Number of cycles               =     13

 Elapsed time=                                79.75
 OPTIM> # of energy calls=                        278 time=           0.15 %=  0.2
 OPTIM> # of energy+gradient calls=            111975 time=          58.63 %= 73.5
 OPTIM> # of energy+gradient+Hessian calls=       784 time=           0.83 %=  1.0
