
 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 11:37:33 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=    -293.7879877     RMS force=    0.8478311649E-06
 OPTIM> Final energy  =    -293.5739354     RMS force=    0.7649488188E-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=     1497.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.44     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4182 Dev= 0.62% S= 14.61 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     498 steps. Energy=    -293.7879877       time=       0.41
 Minus side of path:                     471 steps. Energy=    -293.9068789       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877 0.90487         -292.8831180  1.0238         -293.9068789   2.847   2.684  28.437   2.778
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1207.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.32     4     3        4.79     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9802 Dev= 0.33% S= 12.91 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     538 steps. Energy=    -293.9068789       time=       0.45
 Minus side of path:                     537 steps. Energy=    -291.0054140       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9068789  4.4829         -289.4240116  1.5814         -291.0054140  11.420   8.569   8.496   9.298
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 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= 0.6993 Dev= 0.36% S= 7.50 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.15

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     547 steps. Energy=    -291.4769962       time=       0.46
 Minus side of path:                     495 steps. Energy=    -291.9598361       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  1.1904         -290.2866120  1.6732         -291.9598361  13.706  12.962   2.580  30.623
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     265.66    
 decide> The unconnected minima in the chain and their distances are:
     2        4.64     5     4        5.49     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1204 Dev= 0.59% S= 5.23 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     531 steps. Energy=    -291.0054140       time=       0.45
 Minus side of path:                     518 steps. Energy=    -289.9978466       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0054140  1.1267         -289.8786905 0.11916         -289.9978466  11.254  10.898   2.747  28.756
        Known (#5)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.4064 Dev= 2.40% S= 8.22 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     509 steps. Energy=    -293.7879877       time=       0.42
 Minus side of path:                     484 steps. Energy=    -293.9068789       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877 0.90487         -292.8831180  1.0238         -293.9068789   2.847   2.684  28.485   2.773
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     420.11    
 decide> The unconnected minima in the chain and their distances are:
     2        4.64     5     3        4.79     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 5_U using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0095 Dev= 3.28% S= 6.64 time= 2.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:   10  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     521 steps. Energy=    -293.5739354       time=       0.44
 Minus side of path:                     444 steps. Energy=    -291.0054140       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5739354  2.5698         -291.0041715 0.12426E-02     -291.0054140   4.900   4.644  22.234   3.553
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 1_S and 3_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 385 RMS= 0.2247 Dev= 4.77% S= 15.34 time= 2.72
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=   1.92

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     560 steps. Energy=    -291.4769962       time=       0.47
 Minus side of path:                     495 steps. Energy=    -291.9598361       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  1.1904         -290.2866120  1.6732         -291.9598361  13.706  12.962   2.580  30.626
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     633 steps. Energy=    -293.7879877       time=       0.56
 Minus side of path:                     491 steps. Energy=    -289.4342316       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877  7.7657         -286.0222525  3.4120         -289.4342316  18.014  12.082   2.719  29.052
        Known (#3)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     330.32    
 decide> The unconnected minima in the chain and their distances are:
     3        4.79     1 
 

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 1_S and 3_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 700 RMS= 0.1856 Dev= 5.83% S= 27.95 time= 8.21
 Following    3 images are candidates for TS:    4    8   13  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         31
 DNEB run yielded 3 true transition state(s) time=   2.30
 isnewts> transition state is the same as number        7 energy=     -290.2866119591
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        8 energy=     -286.0222524758
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     573 steps. Energy=    -291.4769962       time=       0.49
 Minus side of path:                     518 steps. Energy=    -291.9598361       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  1.1904         -290.2866120  1.6732         -291.9598361  13.706  12.963   2.575  30.674
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     501 steps. Energy=    -289.4342316       time=       0.41
 Minus side of path:                     533 steps. Energy=    -288.8993551       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4342316  3.0650         -286.3692014  2.5302         -288.8993551  10.643   9.880   5.753  13.732
        Known (#11)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     637 steps. Energy=    -293.7879877       time=       0.56
 Minus side of path:                     490 steps. Energy=    -289.4342316       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877  7.7657         -286.0222525  3.4120         -289.4342316  18.015  12.085   2.708  29.172
        Known (#3)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     331.42    
 decide> The unconnected minima in the chain and their distances are:
     4        5.49     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 4_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 420 RMS= 0.3195 Dev= 7.80% S= 17.78 time= 2.95
 Following    3 images are candidates for TS:    4    7   12  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         14
 DNEB run yielded 3 true transition state(s) time=   2.16
 isnewts> transition state is the same as number        8 energy=     -286.0222524758
 tryconnect> Will not repeat search for TS      2 same as TS      8
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      3 same as TS      1

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     549 steps. Energy=    -291.9598361       time=       0.47
 Minus side of path:                     575 steps. Energy=    -289.4342316       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361  6.1420         -285.8178610  3.6164         -289.4342316  16.794  15.229   3.155  25.037
        Known (#10)                                             Known (#11)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     234.35    
 decide> The unconnected minima in the chain and their distances are:
    10        6.17     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2293 Dev= 0.53% S= 6.47 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=   0.83
 isnewts> transition state is the same as number        7 energy=     -290.2866119591
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     468.70    
 decide> The unconnected minima in the chain and their distances are:
    10        6.17     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 10_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 490 RMS= 0.1074 Dev= 4.96% S= 9.11 time= 4.04
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        7 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     497.13    
 decide> The unconnected minima in the chain and their distances are:
     4        5.49     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.1626 Dev= 4.06% S= 26.60 time= 10.80
 Following    4 images are candidates for TS:    6    9   15   22  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         11
 DNEB run yielded 4 true transition state(s) time=   2.78
 isnewts> transition state is the same as number       10 energy=     -286.3692014048
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        8 energy=     -286.0222524758
 tryconnect> Will not repeat search for TS      3 same as TS      8
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      4 same as TS      1

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     520 steps. Energy=    -291.9598361       time=       0.43
 Minus side of path:                     513 steps. Energy=    -288.9089771       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361  3.6164         -288.3434208 0.56556         -288.9089771  13.824  13.241   2.229  35.438
        Known (#10)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     496 steps. Energy=    -289.4342316       time=       0.40
 Minus side of path:                     535 steps. Energy=    -288.8993551       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4342316  3.0650         -286.3692014  2.5302         -288.8993551  10.643   9.880   5.750  13.740
        Known (#11)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     558.06    
 decide> The unconnected minima in the chain and their distances are:
     9        4.79     6     7        7.65     1 
 

 checkpair> Energies of the minima in the pair     6    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6473 Dev= 0.83% S= 7.21 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=   0.96
 isnewts> transition state is the same as number        7 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3949 Dev= 1.81% S= 9.86 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number        7 energy=     -290.2866119591
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     703.04    
 decide> The unconnected minima in the chain and their distances are:
    10        6.17     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 10_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.0728 Dev= 5.13% S= 8.92 time= 10.83
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number        7 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     977.47    
 decide> The unconnected minima in the chain and their distances are:
     5        9.92     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0351 Dev= 0.51% S= 12.28 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     482 steps. Energy=    -290.8891513       time=       0.39
 Minus side of path:                     489 steps. Energy=    -291.0054140       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8891513 0.90316         -289.9859885  1.0194         -291.0054140   2.874   2.710  28.288   2.793
        *NEW* (Placed in 14)                                    Known (#5)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     874.95    
 decide> The unconnected minima in the chain and their distances are:
    14        9.56     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3081 Dev= 0.50% S= 11.95 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     526 steps. Energy=    -293.7879877       time=       0.44
 Minus side of path:                     524 steps. Energy=    -290.8891513       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877  4.4857         -289.3023254  1.5868         -290.8891513  11.407   8.572   8.500   9.294
        Known (#3)                                              Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1006.3    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79     7     7        7.65     1 
 

 checkpair> Energies of the minima in the pair     7   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7504 Dev= 1.13% S= 7.46 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     514 steps. Energy=    -291.9598361       time=       0.43
 Minus side of path:                     527 steps. Energy=    -291.4769962       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361  1.3563         -290.6035439 0.87345         -291.4769962  13.318  12.991   2.649  29.820
        Known (#7)                                              Known (#9)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 7_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 595 RMS= 0.3530 Dev= 3.63% S= 15.61 time= 5.96
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     612 steps. Energy=    -291.4769962       time=       0.54
 Minus side of path:                     510 steps. Energy=    -292.7722361       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  3.1466         -288.3304014  4.4418         -292.7722361  17.176  13.045   3.808  20.746
        Known (#9)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1344.1    
 decide> The unconnected minima in the chain and their distances are:
     7        7.65     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 805 RMS= 0.6498 Dev= 3.21% S= 13.43 time= 10.86
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.83
 isnewts> transition state is the same as number       18 energy=     -288.3304013823
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     608 steps. Energy=    -291.4769962       time=       0.53
 Minus side of path:                     517 steps. Energy=    -292.7722361       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  3.1466         -288.3304014  4.4418         -292.7722361  17.177  13.045   3.817  20.699
        Known (#9)                                              Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1446.0    
 decide> The unconnected minima in the chain and their distances are:
    11       11.31     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5077 Dev= 0.51% S= 11.94 time= 0.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=   2.19

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     782 steps. Energy=    -289.4342316       time=       0.76
 Minus side of path:                     473 steps. Energy=    -286.2483639       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4342316  6.0161         -283.4181802  2.8302         -286.2483639  25.992  25.459   3.659  21.589
        Known (#11)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1609.0    
 decide> The unconnected minima in the chain and their distances are:
     9       11.72     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2090 Dev= 0.10% S= 11.95 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     564 steps. Energy=    -291.4769962       time=       0.47
 Minus side of path:                     597 steps. Energy=    -293.7879877       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962 0.55395         -290.9230414  2.8649         -293.7879877  12.949  11.723   2.156  36.644
        Known (#9)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  21     -293.7879877  2.8649        -290.9230414 0.55395        -291.4769962  12.949  11.723   2.156  36.644
   7     -291.4769962  1.1904        -290.2866120  1.6732        -291.9598361  13.706  12.962   2.580  30.626
  12     -291.9598361  6.1420        -285.8178610  3.6164        -289.4342316  16.794  15.229   3.155  25.037
   8     -289.4342316  3.4120        -286.0222525  7.7657        -293.7879877  18.014  12.082   2.719  29.052
   1     -293.7879877 0.90487        -292.8831180  1.0238        -293.9068789   2.847   2.684  28.437   2.778
   2     -293.9068789  4.4829        -289.4240116  1.5814        -291.0054140  11.420   8.569   8.496   9.298
   6     -291.0054140 0.12426E-02    -291.0041715  2.5698        -293.5739354   4.900   4.644  22.234   3.553

 Number of TS in the path       =      7
 Number of cycles               =     17

 Elapsed time=                               106.00
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            141191 time=          77.96 %= 73.5
 OPTIM> # of energy+gradient+Hessian calls=      1162 time=           1.27 %=  1.2
