
 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 11:59:10 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -293.7428787     RMS force=    0.8922507917E-06
 OPTIM> Final energy  =    -291.0262394     RMS force=    0.7086740179E-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=     20077.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.18     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.3719 Dev= 1.20% S= 34.00 time= 1.19
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   1.69

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     550 steps. Energy=    -294.7737219       time=       0.46
 Minus side of path:                     553 steps. Energy=    -293.2164479       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.7737219  4.5625         -290.2112212  3.0052         -293.2164479  12.148   9.909   8.265   9.559
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     40153.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.18     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.2684 Dev= 6.13% S= 52.23 time= 9.80
 Following    4 images are candidates for TS:   10   14   20   22  
 Converged to TS (number of iterations):         98
 Converged to TS (number of iterations):         46
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         37
 DNEB run yielded 4 true transition state(s) time=   4.68

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     526 steps. Energy=    -293.2164479       time=       0.49
 Minus side of path:                     499 steps. Energy=    -290.1707478       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2164479  5.0772         -288.1392502  2.0315         -290.1707478  12.197   9.052   7.078  11.162
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     660 steps. Energy=    -291.7279649       time=       0.59
 Minus side of path:                     540 steps. Energy=    -289.2134500       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7279649  5.6624         -286.0655627  3.1479         -289.2134500  15.241  12.982   3.271  24.150
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     517 steps. Energy=    -293.3951978       time=       0.40
 Minus side of path:                     522 steps. Energy=    -292.1754554       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3951978  1.2596         -292.1355514 0.39904E-01     -292.1754554   7.437   7.197  12.358   6.393
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     720 steps. Energy=    -295.5186524       time=       0.63
 Minus side of path:                     542 steps. Energy=    -292.8548049       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5186524  6.2628         -289.2558720  3.5989         -292.8548049  16.721  11.773   4.390  17.994
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     15669.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.02    12    11       24.63     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2538 Dev= 0.28% S= 9.27 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     507 steps. Energy=    -291.0262394       time=       0.39
 Minus side of path:                     687 steps. Energy=    -295.5186524       time=       0.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0262394  1.4290         -289.5972582  5.9214         -295.5186524  16.848  14.184   4.127  19.141
        Known (#2)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 11_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.4623 Dev= 2.35% S= 33.35 time= 0.92
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   2.18

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     643 steps. Energy=    -294.4329309       time=       0.56
 Minus side of path:                     669 steps. Energy=    -290.0807679       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  7.3230         -287.1099624  2.9708         -290.0807679  26.840  23.644   2.065  38.251
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     10958.    
 decide> The unconnected minima in the chain and their distances are:
    11       20.80    14    14       12.52     1 
 

 tryconnect> 210-iteration DNEB run for minima 11_F and 14_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4788 Dev= 1.06% S= 27.35 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.20

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     529 steps. Energy=    -295.5186524       time=       0.41
 Minus side of path:                     524 steps. Energy=    -295.5186524       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5186524  5.4207         -290.0979124  5.4207         -295.5186524   8.163   4.814  19.526   4.046
        Known (#11)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3904 Dev= 0.45% S= 14.12 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     529 steps. Energy=    -288.9935711       time=       0.42
 Minus side of path:                     538 steps. Energy=    -290.0807679       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9935711  2.6553         -286.3382372  3.7425         -290.0807679   8.937   5.310  13.271   5.953
        *NEW* (Placed in 16)                                    Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     10036.    
 decide> The unconnected minima in the chain and their distances are:
    15       20.87    14    16        9.82     1 
 

 tryconnect> 210-iteration DNEB run for minima 14_U and 15_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.4303 Dev= 1.00% S= 24.57 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   1.64

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     710 steps. Energy=    -293.3619237       time=       0.63
 Minus side of path:                     786 steps. Energy=    -295.5186524       time=       0.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3619237  2.0632         -291.2987572  4.2199         -295.5186524  33.299  22.985   2.528  31.255
        *NEW* (Placed in 17)                                    Known (#15)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5120 Dev= 1.21% S= 11.13 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.52

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     567 steps. Energy=    -293.1367332       time=       0.46
 Minus side of path:                     696 steps. Energy=    -291.3921861       time=       0.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1367332  6.6795         -286.4572073  4.9350         -291.3921861  20.339  14.323   1.820  43.410
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1683.2    
 decide> The unconnected minima in the chain and their distances are:
    17        4.40    14    13        9.56    19    18        8.98     1 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2801 Dev= 1.33% S= 4.53 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     503 steps. Energy=    -290.0807679       time=       0.39
 Minus side of path:                     506 steps. Energy=    -293.3619237       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0807679 0.18533         -289.8954412  3.4665         -293.3619237   4.616   4.401   1.809  43.664
        Known (#14)                                             Known (#17)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7898 Dev= 0.69% S= 11.34 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     524 steps. Energy=    -293.4462626       time=       0.42
 Minus side of path:                     503 steps. Energy=    -292.1563107       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4462626  1.9681         -291.4782111 0.67810         -292.1563107   6.102   5.950   6.310  12.519
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1782 Dev= 0.10% S= 9.05 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     509 steps. Energy=    -293.7428787       time=       0.40
 Minus side of path:                     491 steps. Energy=    -293.1367332       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7428787 0.62072         -293.1221626 0.14571E-01     -293.1367332   9.118   8.978   3.738  21.136
        Known (#1)                                              Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1002.6    
 decide> The unconnected minima in the chain and their distances are:
    13        8.06    20    20        7.82    18 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.6528 Dev= 0.81% S= 8.51 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     535 steps. Energy=    -293.4462626       time=       0.44
 Minus side of path:                     500 steps. Energy=    -294.4329309       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4462626  1.6497         -291.7965372  2.6364         -294.4329309  10.407   8.066   4.505  17.535
        Known (#20)                                             Known (#13)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 18_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2010 Dev= 0.09% S= 7.96 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number       14 energy=     -293.1221625705
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     526 steps. Energy=    -293.7428787       time=       0.42
 Minus side of path:                     514 steps. Energy=    -293.1367332       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7428787 0.62072         -293.1221626 0.14571E-01     -293.1367332   9.118   8.979   3.735  21.151
        Known (#1)                                              Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     552.98    
 decide> The unconnected minima in the chain and their distances are:
    21        8.21    19 
 

 tryconnect> 70-iteration DNEB run for minima 19_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4503 Dev= 0.29% S= 8.67 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     533 steps. Energy=    -291.3921861       time=       0.44
 Minus side of path:                     564 steps. Energy=    -293.4462626       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3921861 0.84307         -290.5491178  2.8971         -293.4462626  11.290   8.981   3.689  21.412
        Known (#19)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -293.7428787 0.62072        -293.1221626 0.14571E-01    -293.1367332   9.118   8.978   3.738  21.136
  11     -293.1367332  6.6795        -286.4572073  4.9350        -291.3921861  20.339  14.323   1.820  43.410
  17     -291.3921861 0.84307        -290.5491178  2.8971        -293.4462626  11.290   8.981   3.689  21.412
  15     -293.4462626  1.6497        -291.7965372  2.6364        -294.4329309  10.407   8.066   4.505  17.535
   7     -294.4329309  7.3230        -287.1099624  2.9708        -290.0807679  26.840  23.644   2.065  38.251
  12     -290.0807679 0.18533        -289.8954412  3.4665        -293.3619237   4.616   4.401   1.809  43.664
  10     -293.3619237  2.0632        -291.2987572  4.2199        -295.5186524  33.299  22.985   2.528  31.255
   8     -295.5186524  5.4207        -290.0979124  5.4207        -295.5186524   8.163   4.814  19.526   4.046
   6     -295.5186524  5.9214        -289.5972582  1.4290        -291.0262394  16.848  14.184   4.127  19.141

 Number of TS in the path       =      9
 Number of cycles               =      8

 Elapsed time=                                52.05
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             57447 time=          29.20 %= 56.1
 OPTIM> # of energy+gradient+Hessian calls=       979 time=           1.05 %=  2.0
