
 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 11:31:14 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=    -292.0043164     RMS force=    0.9940524128E-06
 OPTIM> Final energy  =    -290.9119713     RMS force=    0.9919190538E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     42868.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.00     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 350 RMS= 0.7504 Dev= 2.80% S= 46.90 time= 2.02
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):        107
 DNEB run yielded 2 true transition state(s) time=   3.37

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     511 steps. Energy=    -287.1421268       time=       0.40
 Minus side of path:                     542 steps. Energy=    -290.5381935       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.1421268 0.68812         -286.4540039  4.0842         -290.5381935   8.829   7.935   3.643  21.683
        *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:                    1089 steps. Energy=    -290.6048816       time=       1.30
 Minus side of path:                     491 steps. Energy=    -284.7739506       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6048816  6.1333         -284.4715742 0.30238         -284.7739506  34.280  32.163   2.866  27.569
        *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      5 steps with      3 missing connections, weight=     3619.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.84     6     5        5.50     4     3       12.97     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4760 Dev= 0.21% S= 11.93 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     477 steps. Energy=    -284.7739506       time=       0.40
 Minus side of path:                     511 steps. Energy=    -288.7862708       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.7739506 0.15745         -284.6164959  4.1698         -288.7862708   9.756   9.351   2.477  31.892
        Known (#6)                                              *NEW* (Placed in 7)
 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      5.568374182    
 Double-ended search iterations= 70 RMS= 1.3229 Dev= 1.23% S= 8.02 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     535 steps. Energy=    -289.8183137       time=       0.44
 Minus side of path:                     534 steps. Energy=    -290.6048816       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8183137  3.3687         -286.4496016  4.1553         -290.6048816  12.173   8.755   5.828  13.556
        *NEW* (Placed in 8)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2476 Dev= 0.37% S= 13.64 time= 0.17
 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

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     543 steps. Energy=    -289.6307097       time=       0.43
 Minus side of path:                     498 steps. Energy=    -287.1421268       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6307097  4.5293         -285.1013963  2.0407         -287.1421268  11.075  10.498   2.454  32.193
        *NEW* (Placed in 9)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     4553.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.84     6     5        5.50     4     9       11.88     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.4899 Dev= 4.60% S= 16.31 time= 10.91
 Following    2 images are candidates for TS:    5   22  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   1.24
 isnewts> transition state is the same as number        3 energy=     -284.6164959002
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     494 steps. Energy=    -290.9119713       time=       0.42
 Minus side of path:                     581 steps. Energy=    -290.0098907       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9119713  4.6321         -286.2798550  3.7300         -290.0098907  10.953   6.874   6.087  12.979
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     527 steps. Energy=    -288.7862708       time=       0.44
 Minus side of path:                     490 steps. Energy=    -284.7739506       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7862708  4.1698         -284.6164959 0.15745         -284.7739506   9.756   9.351   2.477  31.888
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 4_U and 5_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 420 RMS= 0.1085 Dev= 2.84% S= 11.79 time= 2.69
 Following    2 images are candidates for TS:    2    9  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   1.28
 isnewts> transition state is the same as number        4 energy=     -286.4496016259
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     507 steps. Energy=    -290.5381935       time=       0.41
 Minus side of path:                     491 steps. Energy=    -290.6048816       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935 0.97273         -289.5654598  1.0394         -290.6048816   2.858   2.691  27.944   2.827
        Known (#4)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     554 steps. Energy=    -289.8183137       time=       0.44
 Minus side of path:                     542 steps. Energy=    -290.6048816       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8183137  3.3687         -286.4496016  4.1553         -290.6048816  12.173   8.755   5.829  13.553
        Known (#8)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1837 Dev= 0.17% S= 12.35 time= 0.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     538 steps. Energy=    -289.6307097       time=       0.43
 Minus side of path:                     516 steps. Energy=    -292.6027764       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6307097  1.0912         -288.5395121  4.0633         -292.6027764   8.433   6.563   5.026  15.718
        Known (#9)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     1118.1    
 decide> The unconnected minima in the chain and their distances are:
    10        8.25     6     5        4.80    11    12        7.65     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2229 Dev= 0.26% S= 8.45 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     525 steps. Energy=    -291.8682792       time=       0.44
 Minus side of path:                     545 steps. Energy=    -288.7862708       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8682792  5.4400         -286.4283252  2.3579         -288.7862708  15.923   8.594   2.593  30.469
        *NEW* (Placed in 13)                                    Known (#7)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     5   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9494 Dev= 0.61% S= 7.34 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
 isnewts> transition state is the same as number        4 energy=     -286.4496016259
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2423 Dev= 0.01% S= 7.69 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     485 steps. Energy=    -292.0043164       time=       0.38
 Minus side of path:                     520 steps. Energy=    -292.6027764       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0043164 0.56369         -291.4406295  1.1621         -292.6027764   8.066   7.647   2.950  26.777
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     951.22    
 decide> The unconnected minima in the chain and their distances are:
    10        9.01    13     5        4.80    11 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1900 Dev= 0.07% S= 9.12 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=   0.90

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     504 steps. Energy=    -290.0098907       time=       0.42
 Minus side of path:                     505 steps. Energy=    -291.8682792       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0098907  1.1619         -288.8479653  3.0203         -291.8682792  11.360   9.014   3.153  25.055
        Known (#10)                                             Known (#13)
 Unconnected minimum 13 found its way to F set.

 checkpair> Energies of the minima in the pair     5   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 5_F and 11_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      9.523809524    
 lbfgs> Final DNEB force constant     0.1759507494E-01
 lbfgs> Final DNEB force constant     0.2475803739E-01
 lbfgs> Final DNEB force constant     0.2475803739E-01
 lbfgs> Final DNEB force constant     0.2599593925E-01
 lbfgs> Final DNEB force constant     0.2866052303E-01
 lbfgs> Final DNEB force constant     0.3009354918E-01
 lbfgs> Final DNEB force constant     0.3159822664E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2245626974E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2729573622E-01
 lbfgs> Final DNEB force constant     0.2138692356E-01
 lbfgs> Final DNEB force constant     0.1939857012E-01
 lbfgs> Final DNEB force constant     0.1847482869E-01
 lbfgs> Final DNEB force constant     0.1759507494E-01
 lbfgs> Final DNEB force constant     0.1675721423E-01
 lbfgs> Final DNEB force constant     0.1759507494E-01
 lbfgs> Final DNEB force constant     0.1847482869E-01
 lbfgs> Final DNEB force constant     0.1939857012E-01
 lbfgs> Final DNEB force constant     0.2036849863E-01
 lbfgs> Final DNEB force constant     0.2245626974E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2729573622E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2245626974E-01
 lbfgs> Final DNEB force constant     0.2245626974E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2599593925E-01
 lbfgs> Final DNEB force constant     0.3317813797E-01
 lbfgs> Final DNEB force constant     0.3317813797E-01
 lbfgs> Final DNEB force constant     0.3159822664E-01
 lbfgs> Final DNEB force constant     0.2599593925E-01
 lbfgs> Final DNEB force constant     0.2475803739E-01
 lbfgs> Final DNEB force constant     0.2475803739E-01
 lbfgs> Final DNEB force constant     0.2475803739E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2245626974E-01
 lbfgs> Final DNEB force constant     0.1939857012E-01
 lbfgs> Final DNEB force constant     0.1939857012E-01
 lbfgs> Final DNEB force constant     0.1847482869E-01
 lbfgs> Final DNEB force constant     0.1759507494E-01
 lbfgs> Final DNEB force constant     0.1675721423E-01
 lbfgs> Final DNEB force constant     0.1759507494E-01
 lbfgs> Final DNEB force constant     0.1759507494E-01
 lbfgs> Final DNEB force constant     0.1847482869E-01
 lbfgs> Final DNEB force constant     0.1939857012E-01
 lbfgs> Final DNEB force constant     0.2036849863E-01
 lbfgs> Final DNEB force constant     0.2138692356E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2357908322E-01
 lbfgs> Final DNEB force constant     0.2599593925E-01
 lbfgs> Final DNEB force constant     0.3159822664E-01
 lbfgs> Final DNEB force constant     0.3159822664E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1028747591E-01
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.1028747591E-01
 lbfgs> Final DNEB force constant     0.1028747591E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1190903930E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.5455668118E-02
 lbfgs> Final DNEB force constant     0.5455668118E-02
 lbfgs> Final DNEB force constant     0.5455668118E-02
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.4948451808E-02
 lbfgs> Final DNEB force constant     0.4948451808E-02
 lbfgs> Final DNEB force constant     0.4948451808E-02
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.5455668118E-02
 lbfgs> Final DNEB force constant     0.5455668118E-02
 lbfgs> Final DNEB force constant     0.5455668118E-02
 lbfgs> Final DNEB force constant     0.5455668118E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.1028747591E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1190903930E-01
 lbfgs> Final DNEB force constant     0.1250449126E-01
 lbfgs> Final DNEB force constant     0.1312971583E-01
 lbfgs> Final DNEB force constant     0.1378620162E-01
 lbfgs> Final DNEB force constant     0.1312971583E-01
 lbfgs> Final DNEB force constant     0.1250449126E-01
 lbfgs> Final DNEB force constant     0.1250449126E-01
 lbfgs> Final DNEB force constant     0.1250449126E-01
 lbfgs> Final DNEB force constant     0.1190903930E-01
 lbfgs> Final DNEB force constant     0.1190903930E-01
 lbfgs> Final DNEB force constant     0.1190903930E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1134194219E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1080184970E-01
 lbfgs> Final DNEB force constant     0.1028747591E-01
 lbfgs> Final DNEB force constant     0.1028747591E-01
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.9797596102E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.5728451524E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6014874100E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6315617805E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6631398695E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.6962968630E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7311117062E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.7676672915E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8060506560E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8463531889E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.8886708483E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9331043907E-02
 lbfgs> Final DNEB force constant     0.9797596102E-02
 Double-ended search iterations= 3851 RMS= 0.0006 Dev= 5.01% S= 19.10 time= 24.58
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     507 steps. Energy=    -289.0819408       time=       0.40
 Minus side of path:                     651 steps. Energy=    -292.5978244       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0819408  2.6085         -286.4734354  6.1244         -292.5978244  12.177  10.326   3.755  21.037
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     330.83    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80    11 
 

 checkpair> Energies of the minima in the pair     5   11 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 5_F and 11_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      546.4148878    
 Double-ended search iterations= 719 RMS= 4.7889 Dev= 1.88% S= 8.13 time= 7.63
 Following    3 images are candidates for TS:    7    9   11  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         43
 DNEB run yielded 3 true transition state(s) time=   2.66
 isnewts> transition state is the same as number        4 energy=     -286.4496016259
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        4 energy=     -286.4496016259
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     532 steps. Energy=    -289.8183137       time=       0.42
 Minus side of path:                     563 steps. Energy=    -290.6048816       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8183137  2.3817         -287.4366276  3.1683         -290.6048816  12.447   9.873   9.340   8.458
        Known (#8)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -292.0043164 0.56369        -291.4406295  1.1621        -292.6027764   8.066   7.647   2.950  26.777
  10     -292.6027764  4.0633        -288.5395121  1.0912        -289.6307097   8.433   6.563   5.026  15.718
   5     -289.6307097  4.5293        -285.1013963  2.0407        -287.1421268  11.075  10.498   2.454  32.193
   1     -287.1421268 0.68812        -286.4540039  4.0842        -290.5381935   8.829   7.935   3.643  21.683
   8     -290.5381935 0.97273        -289.5654598  1.0394        -290.6048816   2.858   2.691  27.944   2.827
  15     -290.6048816  3.1683        -287.4366276  2.3817        -289.8183137  12.447   9.873   9.340   8.458
   4     -289.8183137  3.3687        -286.4496016  4.1553        -290.6048816  12.173   8.755   5.828  13.556
   2     -290.6048816  6.1333        -284.4715742 0.30238        -284.7739506  34.280  32.163   2.866  27.569
   3     -284.7739506 0.15745        -284.6164959  4.1698        -288.7862708   9.756   9.351   2.477  31.892
  11     -288.7862708  2.3579        -286.4283252  5.4400        -291.8682792  15.923   8.594   2.593  30.469
  13     -291.8682792  3.0203        -288.8479653  1.1619        -290.0098907  11.360   9.014   3.153  25.055
   6     -290.0098907  3.7300        -286.2798550  4.6321        -290.9119713  10.953   6.874   6.087  12.979

 Number of TS in the path       =     12
 Number of cycles               =      6

 Elapsed time=                                79.35
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            115832 time=          59.90 %= 75.5
 OPTIM> # of energy+gradient+Hessian calls=       721 time=           0.77 %=  1.0
