
 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 12:13:27 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -297.5163877     RMS force=    0.9999373215E-06
 OPTIM> Final energy  =    -284.1966262     RMS force=    0.8114358453E-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=     4587.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.62     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.7421 Dev= 0.90% S= 19.09 time= 0.38
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.46

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     446 steps. Energy=    -296.1356096       time=       0.37
 Minus side of path:                     452 steps. Energy=    -296.1763251       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096 0.99453         -295.1410792  1.0352         -296.1763251   2.668   2.504  27.643   2.858
        *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=     7807.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.16     3     3       12.19     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.6372 Dev= 1.15% S= 21.29 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.34

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     452 steps. Energy=    -298.2648238       time=       0.37
 Minus side of path:                     523 steps. Energy=    -296.1356096       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2648238  4.9887         -293.2761454  2.8595         -296.1356096  10.574   8.403   5.659  13.959
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5211 Dev= 0.56% S= 13.54 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     500 steps. Energy=    -295.3452315       time=       0.42
 Minus side of path:                     517 steps. Energy=    -296.1356096       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3452315  4.6107         -290.7344880  5.4011         -296.1356096   8.721   6.573   9.114   8.668
        *NEW* (Placed in 6)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3562.8    
 decide> The unconnected minima in the chain and their distances are:
     2       14.32     5     6        8.56     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 3.2694 Dev= 1.31% S= 15.76 time= 0.38
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   1.79

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     464 steps. Energy=    -289.7491199       time=       0.38
 Minus side of path:                     489 steps. Energy=    -288.2595323       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199  2.4106         -287.3384868 0.92105         -288.2595323   6.943   4.360  12.720   6.210
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     437 steps. Energy=    -298.0864036       time=       0.35
 Minus side of path:                     550 steps. Energy=    -290.7273986       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0864036  11.013         -287.0733825  3.6540         -290.7273986  11.344   8.454   7.757  10.185
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 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= 0.4977 Dev= 0.24% S= 9.30 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     470 steps. Energy=    -297.5163877       time=       0.38
 Minus side of path:                     450 steps. Energy=    -297.0102490       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5163877  2.4511         -295.0652543  1.9450         -297.0102490   9.945   8.786   7.823  10.098
        Known (#1)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     1654.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     7     7        4.94    10     9        2.25     5     6        7.31    11 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1570 Dev= 0.28% S= 10.74 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   1.17
 isnewts> transition state is the same as number        4 energy=     -287.3384867502
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     473 steps. Energy=    -289.7491199       time=       0.40
 Minus side of path:                     490 steps. Energy=    -288.2595323       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199  2.4106         -287.3384868 0.92105         -288.2595323   6.944   4.362  12.666   6.237
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0628 Dev= 0.07% S= 4.96 time= 0.12
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     402 steps. Energy=    -289.7491199       time=       0.32
 Minus side of path:                     475 steps. Energy=    -290.7273986       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199 0.13706E-01     -289.7354136 0.99199         -290.7273986   5.033   4.937   7.853  10.060
        Known (#7)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0280 Dev= 0.02% S= 2.26 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.40

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     439 steps. Energy=    -298.9779488       time=       0.36
 Minus side of path:                     362 steps. Energy=    -298.0864036       time=       0.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9779488 0.91707         -298.0608838 0.25520E-01     -298.0864036   4.762   4.663   7.909   9.989
        *NEW* (Placed in 12)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4462 Dev= 0.42% S= 8.12 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=   0.59
 isnewts> transition state is the same as number        6 energy=     -295.0652543444
 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:                     479 steps. Energy=    -297.5163877       time=       0.39
 Minus side of path:                     444 steps. Energy=    -297.0102490       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5163877  2.4511         -295.0652543  1.9450         -297.0102490   9.945   8.789   7.746  10.199
        Known (#1)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1783.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.96     8     9        7.75    11 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3154 Dev= 0.39% S= 11.40 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.23
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4584 Dev= 0.41% S= 8.46 time= 0.12
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     2331.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.79    10     9        2.25     5     5        8.75    11 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3541 Dev= 0.15% S= 12.25 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.25
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 175-iteration DNEB run for minima 5_U and 9_U using 5 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0174 Dev= 0.43% S= 2.33 time= 0.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.39
 isnewts> transition state is the same as number        9 energy=     -298.0608837868
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     438 steps. Energy=    -298.9779488       time=       0.35
 Minus side of path:                     378 steps. Energy=    -298.0864036       time=       0.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9779488 0.91707         -298.0608838 0.25520E-01     -298.0864036   4.763   4.664   7.910   9.988
        Known (#12)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8479 Dev= 0.28% S= 9.43 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   1.55

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     435 steps. Energy=    -297.1179669       time=       0.35
 Minus side of path:                     435 steps. Energy=    -297.0102490       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1179669 0.38452         -296.7334504 0.27680         -297.0102490   3.806   3.669   7.034  11.230
        *NEW* (Placed in 13)                                    Known (#11)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2842.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     7     9        2.25     5     6        8.16    13 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0237 Dev= 2.61% S= 13.78 time= 11.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     460 steps. Energy=    -286.2206742       time=       0.44
 Minus side of path:                     628 steps. Energy=    -290.5464070       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.2206742 0.37926         -285.8414128  4.7050         -290.5464070  10.054   9.483   3.303  23.921
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 5_U and 9_U using 9 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0067 Dev= 3.68% S= 2.57 time= 1.74
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=   0.32
 isnewts> transition state is the same as number        9 energy=     -298.0608837868
 tryconnect> Will not repeat search for TS      1 same as TS      9

 tryconnect> 70-iteration DNEB run for minima 6_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6960 Dev= 0.37% S= 8.97 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=   0.68

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     451 steps. Energy=    -297.1179669       time=       0.36
 Minus side of path:                     519 steps. Energy=    -296.8312323       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1179669  1.9294         -295.1885499  1.6427         -296.8312323  10.482   8.797   7.440  10.619
        Known (#13)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2024.9    
 decide> The unconnected minima in the chain and their distances are:
     2        6.75    14    15       10.41     8     9        8.39    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5353 Dev= 0.69% S= 7.59 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     511 steps. Energy=    -290.6495483       time=       0.43
 Minus side of path:                     438 steps. Energy=    -284.1966262       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6495483  7.3843         -283.2652648 0.93136         -284.1966262   7.879   7.420   2.600  30.387
        *NEW* (Placed in 17)                                    Known (#2)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6666 Dev= 0.02% S= 10.72 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     517 steps. Energy=    -288.2595323       time=       0.44
 Minus side of path:                     576 steps. Energy=    -290.5464070       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2595323  1.2798         -286.9797435  3.5667         -290.5464070  11.222  10.414   2.938  26.888
        Known (#8)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5477 Dev= 0.37% S= 9.10 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number       12 energy=     -296.7334503823
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     444 steps. Energy=    -297.0102490       time=       0.36
 Minus side of path:                     434 steps. Energy=    -297.1179669       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0102490 0.27680         -296.7334504 0.38452         -297.1179669   3.806   3.669   7.029  11.239
        Known (#11)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     753.57    
 decide> The unconnected minima in the chain and their distances are:
    17        2.50    15    12        3.45     5     3        8.87    11 
 

 tryconnect> 70-iteration DNEB run for minima 15_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0176 Dev= 0.01% S= 2.51 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=   0.35

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     425 steps. Energy=    -290.6495483       time=       0.34
 Minus side of path:                     430 steps. Energy=    -290.5464070       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6495483 0.18378         -290.4657715 0.80635E-01     -290.5464070   2.514   2.505   6.034  13.092
        Known (#17)                                             Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1098 Dev= 0.04% S= 3.46 time= 0.11
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     428 steps. Energy=    -298.9779488       time=       0.34
 Minus side of path:                     383 steps. Energy=    -298.2648238       time=       0.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9779488 0.71384         -298.2641047 0.71909E-03     -298.2648238   3.518   3.450   7.528  10.495
        Known (#12)                                             Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4476 Dev= 0.15% S= 9.57 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     464 steps. Energy=    -294.3853815       time=       0.38
 Minus side of path:                     461 steps. Energy=    -297.0102490       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3853815  1.0587         -293.3266752  3.6836         -297.0102490   6.492   6.273   5.678  13.913
        *NEW* (Placed in 18)                                    Known (#11)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     458.86    
 decide> The unconnected minima in the chain and their distances are:
     3        7.71    18 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.9429 Dev= 0.62% S= 8.59 time= 0.12
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     656.19    
 decide> The unconnected minima in the chain and their distances are:
     9        8.69    18 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5801 Dev= 0.78% S= 9.42 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     501 steps. Energy=    -296.1356096       time=       0.42
 Minus side of path:                     414 steps. Energy=    -298.0864036       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096  2.7625         -293.3730714  4.7133         -298.0864036   9.796   7.745   7.577  10.426
        Known (#3)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     663.37    
 decide> The unconnected minima in the chain and their distances are:
     4        8.72    18 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4926 Dev= 0.69% S= 9.71 time= 0.11
 Following    1 images are candidates for TS:    1  
 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        1 energy=     -295.1410791988
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     456 steps. Energy=    -296.1763251       time=       0.37
 Minus side of path:                     439 steps. Energy=    -296.1356096       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1763251  1.0352         -295.1410792 0.99453         -296.1356096   2.668   2.505  27.684   2.854
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     705.52    
 decide> The unconnected minima in the chain and their distances are:
     6        8.90    16 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5276 Dev= 0.23% S= 9.64 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=   0.61

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     434 steps. Energy=    -297.5163877       time=       0.35
 Minus side of path:                     406 steps. Energy=    -296.8312323       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5163877 0.69712         -296.8192667 0.11966E-01     -296.8312323   2.829   2.762   6.676  11.833
        Known (#1)                                              Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     735.80    
 decide> The unconnected minima in the chain and their distances are:
     5        9.03    13 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4990 Dev= 0.22% S= 9.66 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.13

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     457 steps. Energy=    -295.4592227       time=       0.37
 Minus side of path:                     480 steps. Energy=    -297.1179669       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4592227 0.11944         -295.3397777  1.7782         -297.1179669   4.486   4.111   4.832  16.349
        *NEW* (Placed in 19)                                    Known (#13)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     780.82    
 decide> The unconnected minima in the chain and their distances are:
     6        7.31    11 
 

 tryconnect> 560-iteration DNEB run for minima 6_F and 11_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 560 RMS= 0.2027 Dev= 2.60% S= 10.45 time= 5.33
 Following    2 images are candidates for TS:    1   12  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   1.12

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     453 steps. Energy=    -295.3452315       time=       0.37
 Minus side of path:                     482 steps. Energy=    -297.3561118       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3452315 0.16599E-04     -295.3452149  2.0109         -297.3561118   3.212   3.186  18.798   4.202
        Known (#6)                                              *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     470 steps. Energy=    -298.0864036       time=       0.39
 Minus side of path:                     438 steps. Energy=    -294.1949139       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0864036  9.2148         -288.8716211  5.3233         -294.1949139   9.648   8.225  11.785   6.704
        Known (#9)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     209.74    
 decide> The unconnected minima in the chain and their distances are:
    21        5.94    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3759 Dev= 0.14% S= 6.06 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     421 steps. Energy=    -294.1949139       time=       0.34
 Minus side of path:                     435 steps. Energy=    -297.0102490       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1949139 0.33511         -293.8598010  3.1504         -297.0102490   6.079   5.942   6.767  11.674
        Known (#21)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -297.5163877  2.4511        -295.0652543  1.9450        -297.0102490   9.945   8.786   7.823  10.098
  27     -297.0102490  3.1504        -293.8598010 0.33511        -294.1949139   6.079   5.942   6.767  11.674
  26     -294.1949139  5.3233        -288.8716211  9.2148        -298.0864036   9.648   8.225  11.785   6.704
   5     -298.0864036  11.013        -287.0733825  3.6540        -290.7273986  11.344   8.454   7.757  10.185
   8     -290.7273986 0.99199        -289.7354136 0.13706E-01    -289.7491199   5.033   4.937   7.853  10.060
   4     -289.7491199  2.4106        -287.3384868 0.92105        -288.2595323   6.943   4.360  12.720   6.210
  16     -288.2595323  1.2798        -286.9797435  3.5667        -290.5464070  11.222  10.414   2.938  26.888
  18     -290.5464070 0.80635E-01    -290.4657715 0.18378        -290.6495483   2.514   2.505   6.034  13.092
  15     -290.6495483  7.3843        -283.2652648 0.93136        -284.1966262   7.879   7.420   2.600  30.387

 Number of TS in the path       =      9
 Number of cycles               =     16

 Elapsed time=                                77.95
 OPTIM> # of energy calls=                        234 time=           0.14 %=  0.2
 OPTIM> # of energy+gradient calls=             80594 time=          45.86 %= 58.8
 OPTIM> # of energy+gradient+Hessian calls=      1519 time=           1.76 %=  2.3
