
 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 12:21:29 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=    -293.0566499     RMS force=    0.8703029428E-06
 OPTIM> Final energy  =    -289.8562633     RMS force=    0.8843603068E-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=     4932.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.02     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.5357 Dev= 0.85% S= 19.43 time= 0.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     533 steps. Energy=    -293.0566499       time=       0.42
 Minus side of path:                     544 steps. Energy=    -294.2952430       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0566499  4.5441         -288.5125840  5.7827         -294.2952430  11.274   6.663  11.770   6.712
        *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=     3841.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.51     4     4        4.80     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3744 Dev= 0.57% S= 16.97 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.29

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     554 steps. Energy=    -293.9328302       time=       0.45
 Minus side of path:                     630 steps. Energy=    -293.0566499       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9328302  5.6156         -288.3172303  4.7394         -293.0566499  22.448  19.663   2.301  34.331
        *NEW* (Placed in 5)                                     Known (#3)
 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      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6288 Dev= 0.84% S= 5.17 time= 0.10
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=   2.65

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     511 steps. Energy=    -291.4009566       time=       0.39
 Minus side of path:                     597 steps. Energy=    -293.0566499       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4009566 0.11748         -291.2834719  1.7732         -293.0566499  19.507  18.967   2.250  35.118
        *NEW* (Placed in 6)                                     Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     608.45    
 decide> The unconnected minima in the chain and their distances are:
     2        7.93     5     3        4.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 4.5361 Dev= 0.57% S= 8.43 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 4 ...
 Plus  side of path:                     508 steps. Energy=    -293.9218658       time=       0.41
 Minus side of path:                     737 steps. Energy=    -291.4427769       time=       0.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9218658  5.9937         -287.9281555  3.5146         -291.4427769  24.931  21.355   2.124  37.192
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 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= 1.4822 Dev= 1.23% S= 7.30 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     526 steps. Energy=    -294.2952430       time=       0.41
 Minus side of path:                     525 steps. Energy=    -293.0566499       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2952430  5.7827         -288.5125840  4.5441         -293.0566499  11.275   6.665  11.685   6.761
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1060.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.66     7     8        3.67     3     3        4.80     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5071 Dev= 0.20% S= 9.95 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   0.99
 isnewts> transition state is the same as number        4 energy=     -287.9281555218
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     529 steps. Energy=    -293.9218658       time=       0.43
 Minus side of path:                     735 steps. Energy=    -291.4427769       time=       0.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9218658  5.9937         -287.9281555  3.5146         -291.4427769  24.994  21.424   2.067  38.227
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6248 Dev= 3.19% S= 4.34 time= 0.10
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   1.66

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     568 steps. Energy=    -291.6026825       time=       0.47
 Minus side of path:                     511 steps. Energy=    -291.4427769       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6026825 0.69493         -290.9077514 0.53503         -291.4427769  22.508  21.544   2.232  35.389
        *NEW* (Placed in 10)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8079 Dev= 0.76% S= 5.19 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=   5.91

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     507 steps. Energy=    -291.4009566       time=       0.39
 Minus side of path:                     591 steps. Energy=    -293.0566499       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4009566 0.11748         -291.2834719  1.7732         -293.0566499  19.507  18.967   2.251  35.100
        *NEW* (Placed in 11)                                    Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1106.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.93     5    11        4.80     6 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 5_U using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 630 RMS= 0.1751 Dev= 1.55% S= 10.71 time= 6.31
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=   1.32
 isnewts> transition state is the same as number        4 energy=     -287.9281555218
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     500 steps. Energy=    -293.9328302       time=       0.40
 Minus side of path:                     490 steps. Energy=    -293.9218658       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9328302  5.8595         -288.0733108  5.8486         -293.9218658   6.424   4.719   2.852  27.701
        Known (#5)                                              Known (#7)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     6   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5260 Dev= 0.98% S= 7.36 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=   0.77

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     515 steps. Energy=    -294.9525338       time=       0.40
 Minus side of path:                     501 steps. Energy=    -291.4009566       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9525338  3.6494         -291.3031638 0.97793E-01     -291.4009566   5.827   5.504   1.974  40.025
        *NEW* (Placed in 12)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1604.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.93     5     4        4.80     9 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0814 Dev= 2.10% S= 13.09 time= 10.26
 Following    2 images are candidates for TS:    8   19  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   1.35
 isnewts> transition state is the same as number        9 energy=     -288.0733108152
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     482 steps. Energy=    -293.9218658       time=       0.38
 Minus side of path:                     437 steps. Energy=    -292.5447136       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9218658  1.4523         -292.4696007 0.75113E-01     -292.5447136   5.213   4.952  18.107   4.363
        Known (#7)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     499 steps. Energy=    -293.9218658       time=       0.40
 Minus side of path:                     493 steps. Energy=    -293.9328302       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9218658  5.8486         -288.0733108  5.8595         -293.9328302   6.424   4.719   2.848  27.738
        Known (#7)                                              Known (#5)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     4    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6686 Dev= 0.70% S= 7.56 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   1.70

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     571 steps. Energy=    -288.5852341       time=       0.45
 Minus side of path:                     844 steps. Energy=    -294.2952430       time=       0.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5852341  2.2599         -286.3253320  7.9699         -294.2952430  23.976  20.298   2.749  28.737
        *NEW* (Placed in 14)                                    Known (#9)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     668.61    
 decide> The unconnected minima in the chain and their distances are:
     2        7.93    13     8        5.54     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1690 Dev= 0.05% S= 8.01 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=   0.61

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     472 steps. Energy=    -292.5447136       time=       0.37
 Minus side of path:                     514 steps. Energy=    -289.8562633       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5447136  4.0751         -288.4696262  1.3866         -289.8562633   9.053   7.932   4.079  19.369
        Known (#13)                                             Known (#2)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4189 Dev= 0.25% S= 6.33 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     506 steps. Energy=    -292.9722438       time=       0.39
 Minus side of path:                     516 steps. Energy=    -291.4427769       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9722438  3.5767         -289.3955009  2.0473         -291.4427769   5.345   4.936  16.309   4.844
        *NEW* (Placed in 15)                                    Known (#8)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     41.792    
 decide> The unconnected minima in the chain and their distances are:
    15        3.47     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3002 Dev= 2.53% S= 4.23 time= 0.11
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=   3.39

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     902 steps. Energy=    -292.9722438       time=       0.88
 Minus side of path:                     504 steps. Energy=    -289.7162079       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9722438  3.2934         -289.6787973 0.37411E-01     -289.7162079  25.671  24.944   2.282  34.616
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     83.585    
 decide> The unconnected minima in the chain and their distances are:
    15        3.47     9 
 

 tryconnect> 245-iteration DNEB run for minima 9_S and 15_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.1468 Dev= 2.51% S= 5.34 time= 0.94
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     492 steps. Energy=    -293.6083757       time=       0.39
 Minus side of path:                     507 steps. Energy=    -296.5082389       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6083757  3.3999         -290.2084601  6.2998         -296.5082389   6.339   5.222   2.517  31.391
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     125.38    
 decide> The unconnected minima in the chain and their distances are:
    15        3.47     9 
 

 tryconnect> 490-iteration DNEB run for minima 9_S and 15_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 490 RMS= 0.0407 Dev= 4.75% S= 6.89 time= 3.66
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number       17 energy=     -290.2084600607
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     488 steps. Energy=    -293.6083757       time=       0.38
 Minus side of path:                     513 steps. Energy=    -296.5082389       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6083757  3.3999         -290.2084601  6.2998         -296.5082389   6.339   5.222   2.516  31.395
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     219.54    
 decide> The unconnected minima in the chain and their distances are:
     8        6.03     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 4.5465 Dev= 3.21% S= 8.65 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     500 steps. Energy=    -294.2952430       time=       0.38
 Minus side of path:                     520 steps. Energy=    -293.0566499       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2952430  3.3947         -290.9004940  2.1562         -293.0566499   5.244   4.799  18.766   4.210
        Known (#4)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  19     -293.0566499  2.1562        -290.9004940  3.3947        -294.2952430   5.244   4.799  18.766   4.210
   1     -294.2952430  5.7827        -288.5125840  4.5441        -293.0566499  11.274   6.663  11.770   6.712
   2     -293.0566499  4.7394        -288.3172303  5.6156        -293.9328302  22.448  19.663   2.301  34.331
   9     -293.9328302  5.8595        -288.0733108  5.8486        -293.9218658   6.424   4.719   2.852  27.701
  11     -293.9218658  1.4523        -292.4696007 0.75113E-01    -292.5447136   5.213   4.952  18.107   4.363
  14     -292.5447136  4.0751        -288.4696262  1.3866        -289.8562633   9.053   7.932   4.079  19.369

 Number of TS in the path       =      6
 Number of cycles               =     11

 Elapsed time=                                68.20
 OPTIM> # of energy calls=                        190 time=           0.10 %=  0.2
 OPTIM> # of energy+gradient calls=             77500 time=          39.57 %= 58.0
 OPTIM> # of energy+gradient+Hessian calls=      1053 time=           1.12 %=  1.6
