
 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 11:38:26 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -288.5233623     RMS force=    0.9929384981E-06
 OPTIM> Final energy  =    -288.3199581     RMS force=    0.9685577300E-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=     778.20    
 decide> The unconnected minima in the chain and their distances are:
     2        9.20     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 2.0685 Dev= 1.09% S= 14.31 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     469 steps. Energy=    -292.4752365       time=       0.37
 Minus side of path:                     464 steps. Energy=    -293.9333040       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4752365  2.0655         -290.4097423  3.5236         -293.9333040   4.622   4.083  24.344   3.245
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1556.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.20     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 735 RMS= 0.4674 Dev= 5.47% S= 24.13 time= 8.80
 Following    4 images are candidates for TS:    5   12   15   19  
 Converged to TS (number of iterations):         85
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         46
 DNEB run yielded 4 true transition state(s) time=   3.97

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     539 steps. Energy=    -290.6403572       time=       0.44
 Minus side of path:                     513 steps. Energy=    -289.7275972       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6403572  1.5430         -289.0973710 0.63023         -289.7275972   5.613   4.816  10.872   7.266
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     485 steps. Energy=    -290.8684196       time=       0.39
 Minus side of path:                     452 steps. Energy=    -293.9669114       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8684196  1.5904         -289.2780235  4.6889         -293.9669114   5.664   5.085  15.886   4.973
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     434 steps. Energy=    -293.9669114       time=       0.34
 Minus side of path:                     450 steps. Energy=    -293.9333040       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9669114  1.0027         -292.9641667 0.96914         -293.9333040   2.885   2.720  28.002   2.821
        Known (#8)                                              Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     494 steps. Energy=    -289.0776385       time=       0.39
 Minus side of path:                     566 steps. Energy=    -289.8828362       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0776385  3.8010         -285.2766275  4.6062         -289.8828362  16.478  15.619   1.996  39.579
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     924.31    
 decide> The unconnected minima in the chain and their distances are:
     2        4.29     9     9        9.46     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3723 Dev= 0.33% S= 4.70 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     496 steps. Energy=    -288.3199581       time=       0.40
 Minus side of path:                     496 steps. Energy=    -288.2735181       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3199581 0.27138         -288.0485743 0.22494         -288.2735181   5.696   5.481   7.838  10.079
        Known (#2)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.9468 Dev= 1.45% S= 14.18 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     500 steps. Energy=    -285.8030515       time=       0.40
 Minus side of path:                     495 steps. Energy=    -285.8111777       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.8030515 0.98526         -284.8177929 0.99338         -285.8111777   2.870   2.705  27.382   2.885
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     843.93    
 decide> The unconnected minima in the chain and their distances are:
     2        9.17    12    13        4.17     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.0415 Dev= 1.07% S= 12.60 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     519 steps. Energy=    -288.3353430       time=       0.42
 Minus side of path:                     529 steps. Energy=    -289.4229935       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3353430  2.2785         -286.0568023  3.3662         -289.4229935   5.608   4.923  18.692   4.226
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1898 Dev= 0.16% S= 4.32 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     483 steps. Energy=    -285.8111777       time=       0.38
 Minus side of path:                     481 steps. Energy=    -288.5233623       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.8111777 0.28595         -285.5252227  2.9981         -288.5233623   5.559   4.172  11.013   7.174
        Known (#13)                                             Known (#1)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     880.19    
 decide> The unconnected minima in the chain and their distances are:
     2        9.58    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.5875 Dev= 1.19% S= 12.97 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number        8 energy=     -286.0568023075
 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:                     535 steps. Energy=    -288.3353430       time=       0.44
 Minus side of path:                     530 steps. Energy=    -289.4229935       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3353430  2.2785         -286.0568023  3.3662         -289.4229935   5.608   4.923  18.783   4.206
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     967.02    
 decide> The unconnected minima in the chain and their distances are:
    11        9.89    13 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.6304 Dev= 0.83% S= 13.13 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     497 steps. Energy=    -290.5725518       time=       0.40
 Minus side of path:                     500 steps. Energy=    -291.2122216       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5725518  2.5732         -287.9993959  3.2128         -291.2122216   5.724   5.033  16.943   4.663
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1026.3    
 decide> The unconnected minima in the chain and their distances are:
    11       10.09     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 1.3741 Dev= 0.85% S= 15.66 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.05
 isnewts> transition state is the same as number        3 energy=     -289.2780234826
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     483 steps. Energy=    -290.8684196       time=       0.38
 Minus side of path:                     475 steps. Energy=    -293.9669114       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8684196  1.5904         -289.2780235  4.6889         -293.9669114   5.664   5.086  15.791   5.003
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1032.1    
 decide> The unconnected minima in the chain and their distances are:
     2        4.29     9     9        9.56    12 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 9_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 315 RMS= 0.0644 Dev= 5.20% S= 5.86 time= 1.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     500 steps. Energy=    -289.0776385       time=       0.40
 Minus side of path:                     505 steps. Energy=    -288.3199581       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0776385  2.9063         -286.1713776  2.1486         -288.3199581   4.786   4.287  16.949   4.661
        Known (#9)                                              Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.9157 Dev= 1.88% S= 12.68 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     547 steps. Energy=    -287.3761330       time=       0.45
 Minus side of path:                     526 steps. Energy=    -288.3353430       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.3761330  2.5421         -284.8340502  3.5013         -288.3353430   9.861   8.754  11.817   6.685
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     559.74    
 decide> The unconnected minima in the chain and their distances are:
     9        6.15    15    14        4.79    19    18        6.01    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4274 Dev= 1.09% S= 6.33 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     503 steps. Energy=    -288.8200986       time=       0.40
 Minus side of path:                     505 steps. Energy=    -289.4229935       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8200986  1.9144         -286.9057430  2.5173         -289.4229935   5.465   4.776   8.766   9.012
        *NEW* (Placed in 20)                                    Known (#15)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair    14   19 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_U and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4668 Dev= 1.60% S= 7.47 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     501 steps. Energy=    -288.3353430       time=       0.40
 Minus side of path:                     506 steps. Energy=    -289.4229935       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3353430  2.2785         -286.0568023  3.3662         -289.4229935   5.608   4.922  18.836   4.194
        Known (#19)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.4719 Dev= 0.44% S= 6.69 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     552 steps. Energy=    -287.3761330       time=       0.46
 Minus side of path:                     562 steps. Energy=    -285.8030515       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.3761330  1.7545         -285.6216360 0.18142         -285.8030515   8.648   6.006  10.273   7.690
        Known (#18)                                             Known (#12)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     124.85    
 decide> The unconnected minima in the chain and their distances are:
     9        2.44    20    15        4.79    21 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0438 Dev= 0.08% S= 2.46 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     491 steps. Energy=    -289.0776385       time=       0.39
 Minus side of path:                     475 steps. Energy=    -288.8200986       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0776385 0.38546         -288.6921813 0.12792         -288.8200986   2.505   2.445  10.582   7.465
        Known (#9)                                              Known (#20)
 Unconnected minimum 20 found its way to F set.

 checkpair> Energies of the minima in the pair    15   21 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 15_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5203 Dev= 0.70% S= 7.59 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        201
 DNEB run yielded 1 true transition state(s) time=   3.45

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     507 steps. Energy=    -289.4229935       time=       0.41
 Minus side of path:                     486 steps. Energy=    -288.9142590       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4229935  1.1498         -288.2731471 0.64111         -288.9142590   7.626   6.507   3.731  21.175
        Known (#15)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     220.31    
 decide> The unconnected minima in the chain and their distances are:
    14        4.79    19 
 

 checkpair> Energies of the minima in the pair    14   19 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 14_F and 19_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 385 RMS= 1.6753 Dev= 2.48% S= 9.00 time= 2.59
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   1.26
 isnewts> transition state is the same as number       16 energy=     -286.0568023075
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     534 steps. Energy=    -289.4229935       time=       0.43
 Minus side of path:                     531 steps. Energy=    -288.3353430       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4229935  4.9008         -284.5222237  3.8131         -288.3353430  11.633   6.780  10.894   7.251
        Known (#21)                                             Known (#14)

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     535 steps. Energy=    -288.3353430       time=       0.44
 Minus side of path:                     524 steps. Energy=    -289.4229935       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3353430  2.2785         -286.0568023  3.3662         -289.4229935   5.608   4.922  18.830   4.196
        Known (#19)                                             Known (#21)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -288.5233623  2.9981        -285.5252227 0.28595        -285.8111777   5.559   4.172  11.013   7.174
   7     -285.8111777 0.99338        -284.8177929 0.98526        -285.8030515   2.870   2.705  27.382   2.885
  17     -285.8030515 0.18142        -285.6216360  1.7545        -287.3761330   8.648   6.006  10.273   7.690
  14     -287.3761330  2.5421        -284.8340502  3.5013        -288.3353430   9.861   8.754  11.817   6.685
  16     -288.3353430  2.2785        -286.0568023  3.3662        -289.4229935   5.608   4.922  18.836   4.194
  20     -289.4229935  4.9008        -284.5222237  3.8131        -288.3353430  11.633   6.780  10.894   7.251
   8     -288.3353430  2.2785        -286.0568023  3.3662        -289.4229935   5.608   4.923  18.692   4.226
  15     -289.4229935  2.5173        -286.9057430  1.9144        -288.8200986   5.465   4.776   8.766   9.012
  18     -288.8200986 0.12792        -288.6921813 0.38546        -289.0776385   2.505   2.445  10.582   7.465
  13     -289.0776385  2.9063        -286.1713776  2.1486        -288.3199581   4.786   4.287  16.949   4.661

 Number of TS in the path       =     10
 Number of cycles               =     11

 Elapsed time=                                53.22
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             58479 time=          31.20 %= 58.6
 OPTIM> # of energy+gradient+Hessian calls=       905 time=           0.98 %=  1.8
