
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 12:23:26 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 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=    -291.6371306     RMS force=    0.9655167600E-06
 OPTIM> Final energy  =    -290.5582750     RMS force=    0.7923790745E-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=     7599.8    
 decide> The unconnected minima in the chain and their distances are:
     2       19.66     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= 0.3872 Dev= 0.81% S= 23.95 time= 0.51
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.37
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     15200.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.66     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.2132 Dev= 5.11% S= 39.80 time= 9.84
 Following    3 images are candidates for TS:    4   12   17  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         48
 DNEB run yielded 3 true transition state(s) time=   3.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     506 steps. Energy=    -291.6371306       time=       0.41
 Minus side of path:                     525 steps. Energy=    -291.9949069       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6371306 0.11480         -291.5223275 0.47258         -291.9949069   6.220   5.865  11.419   6.918
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     576 steps. Energy=    -294.3161561       time=       0.47
 Minus side of path:                     527 steps. Energy=    -292.9669812       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3161561  2.9507         -291.3654568  1.6015         -292.9669812  16.633  15.742   2.530  31.221
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     558 steps. Energy=    -287.8035394       time=       0.45
 Minus side of path:                    1018 steps. Energy=    -293.4723152       time=       1.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8035394  2.3116         -285.4919091  7.9804         -293.4723152  29.350  26.489   2.749  28.736
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4407.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.65     6     6       15.20     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7948 Dev= 0.18% S= 9.83 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     532 steps. Energy=    -290.5582750       time=       0.42
 Minus side of path:                     579 steps. Energy=    -290.8309941       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.3346         -288.2236622  2.6073         -290.8309941  11.811   9.457   7.251  10.895
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5370 Dev= 0.60% S= 17.38 time= 0.33
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=   1.74
 isnewts> transition state is the same as number        3 energy=     -285.4919091068
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     524 steps. Energy=    -293.9340462       time=       0.47
 Minus side of path:                     533 steps. Energy=    -291.9949069       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  8.0185         -285.9155039  6.0794         -291.9949069   9.883   7.611   5.118  15.434
        *NEW* (Placed in 9)                                     Known (#3)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     564 steps. Energy=    -287.8035394       time=       0.56
 Minus side of path:                    1028 steps. Energy=    -293.4723152       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8035394  2.3116         -285.4919091  7.9804         -293.4723152  29.332  26.467   2.823  27.986
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3264.8    
 decide> The unconnected minima in the chain and their distances are:
     2        9.65     6     6       11.37     9 
 

 tryconnect> 770-iteration DNEB run for minima 2_F and 6_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8886708483E-02
 Double-ended search iterations= 770 RMS= 0.0193 Dev= 5.60% S= 12.50 time= 9.12
 Following    1 images are candidates for TS:   22  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   0.39

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     490 steps. Energy=    -287.8035394       time=       0.37
 Minus side of path:                     590 steps. Energy=    -290.5582750       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8035394 0.72198E-02     -287.7963196  2.7620         -290.5582750  10.261   9.647   2.966  26.634
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6723 Dev= 1.28% S= 13.84 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.43

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     624 steps. Energy=    -290.5582750       time=       0.51
 Minus side of path:                     644 steps. Energy=    -293.9362025       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  3.6222         -286.9361095  7.0001         -293.9362025  19.304  12.232   2.897  27.268
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     497.98    
 decide> The unconnected minima in the chain and their distances are:
    10        7.93     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.0330 Dev= 0.32% S= 8.78 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     609 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     514 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.796  14.662   4.790  16.493
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     771.93    
 decide> The unconnected minima in the chain and their distances are:
     8        9.17    11 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8135 Dev= 0.40% S= 11.75 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     504 steps. Energy=    -298.2628286       time=       0.39
 Minus side of path:                     513 steps. Energy=    -289.8968539       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  8.6139         -289.6489283 0.24793         -289.8968539   8.269   7.723   9.228   8.561
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     301.56    
 decide> The unconnected minima in the chain and their distances are:
     8        3.70    13    12        6.31    11 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1557 Dev= 0.58% S= 3.73 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     483 steps. Energy=    -289.8968539       time=       0.36
 Minus side of path:                     537 steps. Energy=    -290.8309941       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8968539 0.14007E-01     -289.8828466 0.94815         -290.8309941   3.838   3.703   1.479  53.420
        Known (#13)                                             Known (#8)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.6947 Dev= 0.96% S= 10.31 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     507 steps. Energy=    -298.2628286       time=       0.39
 Minus side of path:                     539 steps. Energy=    -291.0059327       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  9.2534         -289.0094734  1.9965         -291.0059327   9.740   6.686   6.054  13.049
        Known (#12)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     501.92    
 decide> The unconnected minima in the chain and their distances are:
    12        6.31    11 
 

 tryconnect> 490-iteration DNEB run for minima 11_S and 12_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 490 RMS= 0.0588 Dev= 6.21% S= 23.20 time= 3.71
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.64

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     529 steps. Energy=    -295.5507221       time=       0.42
 Minus side of path:                     512 steps. Energy=    -298.2628286       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5507221  3.1744         -292.3763145  5.8865         -298.2628286  10.850   6.477   7.732  10.217
        *NEW* (Placed in 15)                                    Known (#12)
 Unconnected minimum 15 found its way to F set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     480 steps. Energy=    -290.8103298       time=       0.37
 Minus side of path:                     529 steps. Energy=    -298.2628286       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8103298  1.1465         -289.6637903  8.5990         -298.2628286  11.438   9.719   2.748  28.750
        *NEW* (Placed in 16)                                    Known (#12)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     44.923    
 decide> The unconnected minima in the chain and their distances are:
    15        3.55    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1425 Dev= 0.40% S= 3.66 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     503 steps. Energy=    -295.2805367       time=       0.39
 Minus side of path:                     521 steps. Energy=    -295.5507221       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367 0.82108         -294.4594607  1.0913         -295.5507221   9.555   3.556  17.386   4.544
        Known (#11)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -291.6371306 0.11480        -291.5223275 0.47258        -291.9949069   6.220   5.865  11.419   6.918
   5     -291.9949069  6.0794        -285.9155039  8.0185        -293.9340462   9.883   7.611   5.118  15.434
   9     -293.9340462  4.1813        -289.7527459  5.5278        -295.2805367  15.796  14.662   4.790  16.493
  15     -295.2805367 0.82108        -294.4594607  1.0913        -295.5507221   9.555   3.556  17.386   4.544
  13     -295.5507221  3.1744        -292.3763145  5.8865        -298.2628286  10.850   6.477   7.732  10.217
  10     -298.2628286  8.6139        -289.6489283 0.24793        -289.8968539   8.269   7.723   9.228   8.561
  11     -289.8968539 0.14007E-01    -289.8828466 0.94815        -290.8309941   3.838   3.703   1.479  53.420
   4     -290.8309941  2.6073        -288.2236622  2.3346        -290.5582750  11.811   9.457   7.251  10.895

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

 Elapsed time=                                58.20
 OPTIM> # of energy calls=                        166 time=           0.08 %=  0.1
 OPTIM> # of energy+gradient calls=             72356 time=          36.32 %= 62.4
 OPTIM> # of energy+gradient+Hessian calls=       840 time=           0.89 %=  1.5
