
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 12: 3:12 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=    -288.1209397     RMS force=    0.8160641774E-06
 OPTIM> Final energy  =    -285.4525873     RMS force=    0.7315029654E-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=     7493.6    
 decide> The unconnected minima in the chain and their distances are:
     2       19.57     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 175 RMS= 0.8344 Dev= 0.97% S= 21.18 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   1.92

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     485 steps. Energy=    -291.3286379       time=       0.39
 Minus side of path:                     465 steps. Energy=    -288.7590943       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3286379  2.6654         -288.6632532 0.95841E-01     -288.7590943   5.688   5.634   2.939  26.880
        *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      2 steps with      2 missing connections, weight=     11819.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.73     3     3        4.29     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 0.6262 Dev= 0.91% S= 24.70 time= 0.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   1.74
 isnewts> transition state is the same as number        1 energy=     -288.6632531587
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     469 steps. Energy=    -288.7590943       time=       0.36
 Minus side of path:                     491 steps. Energy=    -291.3286379       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7590943 0.95841E-01     -288.6632532  2.6654         -291.3286379   5.688   5.634   2.943  26.846
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.2809 Dev= 2.22% S= 4.69 time= 0.08
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     503 steps. Energy=    -288.1209397       time=       0.40
 Minus side of path:                     521 steps. Energy=    -290.6341062       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1209397 0.40673         -287.7142062  2.9199         -290.6341062   7.856   6.865   7.503  10.530
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     12185.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.93     4     3        5.08     5 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 210 RMS= 0.6476 Dev= 0.62% S= 24.98 time= 0.71
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   1.41

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     520 steps. Energy=    -288.1209397       time=       0.42
 Minus side of path:                     551 steps. Energy=    -291.7812384       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1209397 0.49394E-01     -288.0715462  3.7097         -291.7812384   9.717   9.472   1.681  46.987
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5008 Dev= 1.54% S= 5.46 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     490 steps. Energy=    -290.6341062       time=       0.39
 Minus side of path:                     507 steps. Energy=    -289.9427137       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6341062  1.1875         -289.4466276 0.49609         -289.9427137   7.267   6.260   3.519  22.451
        Known (#5)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     6989.7    
 decide> The unconnected minima in the chain and their distances are:
     2       19.02     6     6        4.80     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 175 RMS= 0.3115 Dev= 1.21% S= 19.42 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   1.84

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     554 steps. Energy=    -287.1659218       time=       0.44
 Minus side of path:                     627 steps. Energy=    -288.1209397       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.1659218  2.6859         -284.4800338  3.6409         -288.1209397  19.555  18.230   1.504  52.536
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7488 Dev= 1.12% S= 7.62 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     576 steps. Energy=    -291.3286379       time=       0.49
 Minus side of path:                     558 steps. Energy=    -288.1209397       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3286379  6.0757         -285.2529674  2.8680         -288.1209397  14.385   6.398  13.300   5.940
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3126.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.50     9     6        4.29    10 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.2444 Dev= 1.04% S= 14.60 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.88
 isnewts> transition state is the same as number        6 energy=     -284.4800338124
 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:                     550 steps. Energy=    -287.1659218       time=       0.44
 Minus side of path:                     625 steps. Energy=    -288.1209397       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.1659218  2.6859         -284.4800338  3.6409         -288.1209397  19.552  18.223   1.504  52.536
        Known (#9)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3767 Dev= 1.98% S= 4.70 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     523 steps. Energy=    -288.1209397       time=       0.42
 Minus side of path:                     508 steps. Energy=    -290.6341062       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1209397 0.40673         -287.7142062  2.9199         -290.6341062   7.855   6.865   7.512  10.517
        Known (#6)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6206.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.50     9    11        4.79     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 9_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0441 Dev= 5.22% S= 19.00 time= 10.17
 Following    2 images are candidates for TS:    3   12  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   1.14

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     485 steps. Energy=    -285.4525873       time=       0.38
 Minus side of path:                     530 steps. Energy=    -285.5723273       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.4525873 0.45380         -284.9987902 0.57354         -285.5723273  11.827  11.254   2.833  27.886
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     593 steps. Energy=    -288.1209397       time=       0.51
 Minus side of path:                     559 steps. Energy=    -285.5723273       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1209397  4.0382         -284.0827780  1.4895         -285.5723273  25.459  22.080   1.706  46.312
        Known (#6)                                              Known (#12)
 Unconnected minimum 6 found its way to F set.

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

 tryconnect> 70-iteration DNEB run for minima 5_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2339 Dev= 2.11% S= 7.44 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     522 steps. Energy=    -290.6341062       time=       0.44
 Minus side of path:                     511 steps. Energy=    -291.3286379       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6341062  3.7459         -286.8882472  4.4404         -291.3286379  11.305   6.873  10.090   7.829
        Known (#5)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     131.10    
 decide> The unconnected minima in the chain and their distances are:
    11        5.08    10 
 

 tryconnect> 70-iteration DNEB run for minima 10_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5399 Dev= 1.08% S= 5.45 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     492 steps. Energy=    -290.6341062       time=       0.40
 Minus side of path:                     500 steps. Energy=    -289.9427137       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6341062  1.1875         -289.4466276 0.49609         -289.9427137   7.267   6.260   3.519  22.447
        Known (#11)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.29    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80     8 
 

 checkpair> Energies of the minima in the pair     8   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.1917 Dev= 0.98% S= 7.27 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     525 steps. Energy=    -290.6604950       time=       0.43
 Minus side of path:                     527 steps. Energy=    -289.9427137       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6604950  3.3886         -287.2719302  2.6708         -289.9427137  10.082   7.173   9.402   8.402
        *NEW* (Placed in 14)                                    Known (#8)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     158.01    
 decide> The unconnected minima in the chain and their distances are:
     6        4.29    10 
 

 tryconnect> 315-iteration DNEB run for minima 6_F and 10_S using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 315 RMS= 0.0932 Dev= 2.66% S= 5.70 time= 1.60
 Following    1 images are candidates for TS:    4  
 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:                     490 steps. Energy=    -291.3286379       time=       0.39
 Minus side of path:                     481 steps. Energy=    -290.6341062       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3286379  3.2257         -288.1029211  2.5312         -290.6341062   5.765   5.082  16.882   4.680
        Known (#10)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -288.1209397  2.8680        -285.2529674  6.0757        -291.3286379  14.385   6.398  13.300   5.940
  15     -291.3286379  3.2257        -288.1029211  2.5312        -290.6341062   5.765   5.082  16.882   4.680
   9     -290.6341062  2.9199        -287.7142062 0.40673        -288.1209397   7.855   6.865   7.512  10.517
  11     -288.1209397  4.0382        -284.0827780  1.4895        -285.5723273  25.459  22.080   1.706  46.312
  10     -285.5723273 0.57354        -284.9987902 0.45380        -285.4525873  11.827  11.254   2.833  27.886

 Number of TS in the path       =      5
 Number of cycles               =      9

 Elapsed time=                                44.34
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             52175 time=          27.47 %= 62.0
 OPTIM> # of energy+gradient+Hessian calls=       748 time=           0.79 %=  1.8
