
 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)@comp32.ch.
                 Created on  5/28/12 at 11:34:20 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=    -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= 0.4301 Dev= 2.68% S= 23.03 time= 0.47
 Following    2 images are candidates for TS:    1    4  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.43

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     478 steps. Energy=    -290.2507461       time=       0.37
 Minus side of path:                     538 steps. Energy=    -293.9362025       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2507461 0.11594         -290.1348023  3.8014         -293.9362025  10.022   9.604   2.032  38.885
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4120.8    
 decide> The unconnected minima in the chain and their distances are:
     2       10.56     3     4       14.33     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7571 Dev= 0.53% S= 11.39 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     592 steps. Energy=    -290.5582750       time=       0.48
 Minus side of path:                     535 steps. Energy=    -293.9362025       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.8832         -287.6750529  6.2611         -293.9362025  13.883  12.129   3.277  24.106
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3264 Dev= 1.68% S= 16.52 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.98

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     544 steps. Energy=    -291.6371306       time=       0.43
 Minus side of path:                     599 steps. Energy=    -293.9362025       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6371306  5.5558         -286.0813502  7.8549         -293.9362025  18.254  13.913   3.303  23.919
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     110.24    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     5 
 

 checkpair> Energies of the minima in the pair     4    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.8066 Dev= 5.00% S= 7.28 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=   0.68

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     507 steps. Energy=    -293.9362025       time=       0.39
 Minus side of path:                     595 steps. Energy=    -295.2805367       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  2.4132         -291.5229632  3.7576         -295.2805367  13.317   8.355   5.017  15.747
        Known (#4)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     220.48    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     5 
 

 checkpair> Energies of the minima in the pair     4    5 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_F and 5_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 455 RMS= 1.1009 Dev= 8.32% S= 20.12 time= 2.90
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.05
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     330.72    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     5 
 

 checkpair> Energies of the minima in the pair     4    5 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 4_F and 5_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 3008 RMS= 1.6029 Dev= 23.78% S= 54.40 time= 31.88
 Following    6 images are candidates for TS:    2    4    7   10   17   20  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):        134
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         17
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 4 true transition state(s) time=  15.18
 tryconnect> Transition state with energy      185.3602283     ignored

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     506 steps. Energy=    -293.9340462       time=       0.39
 Minus side of path:                     508 steps. Energy=    -289.7427968       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.4569         -288.4771748  1.2656         -289.7427968   8.190   6.179   4.258  18.553
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     569 steps. Energy=    -284.8725451       time=       0.46
 Minus side of path:                     615 steps. Energy=    -289.7427968       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.8725451 0.94396         -283.9285809  5.8142         -289.7427968  25.234  21.910   4.192  18.843
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     500 steps. Energy=    -293.9340462       time=       0.38
 Minus side of path:                     513 steps. Energy=    -289.7427968       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.4569         -288.4771748  1.2656         -289.7427968   8.190   6.179   4.259  18.551
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     509.17    
 decide> The unconnected minima in the chain and their distances are:
     4        5.85     8     8        4.79    11    11        5.85     5 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1143 Dev= 1.40% S= 6.28 time= 0.08
 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=   4.62

 checkpair> Energies of the minima in the pair     8   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.9350 Dev= 5.77% S= 7.23 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     476 steps. Energy=    -289.7427968       time=       0.36
 Minus side of path:                     579 steps. Energy=    -292.4461043       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7427968 0.25487E-01     -289.7173100  2.7288         -292.4461043   7.254   6.666   9.505   8.311
        Known (#8)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.4402 Dev= 1.26% S= 6.41 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     535 steps. Energy=    -292.4461043       time=       0.42
 Minus side of path:                     559 steps. Energy=    -291.3573265       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4461043  5.1049         -287.3411967  4.0161         -291.3573265  13.697  13.047   3.984  19.829
        Known (#12)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     699.88    
 decide> The unconnected minima in the chain and their distances are:
     6        6.80    13     8        7.27     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 7.8134 Dev= 1.23% S= 8.45 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     546 steps. Energy=    -293.9362025       time=       0.43
 Minus side of path:                     501 steps. Energy=    -291.3573265       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  3.7078         -290.2283594  1.1290         -291.3573265   8.754   7.997   3.701  21.345
        Known (#5)                                              Known (#13)
 Unconnected minimum 13 found its way to S set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.1320 Dev= 0.24% S= 9.02 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        8 energy=     -289.7173099889
 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:                     486 steps. Energy=    -289.7427968       time=       0.37
 Minus side of path:                     588 steps. Energy=    -292.4461043       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7427968 0.25487E-01     -289.7173100  2.7288         -292.4461043   7.250   6.661   9.641   8.195
        Known (#8)                                              Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     343.18    
 decide> The unconnected minima in the chain and their distances are:
     4        7.00     7 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3736 Dev= 0.34% S= 7.24 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     608 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     514 steps. Energy=    -293.9340462       time=       0.39

         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
        Known (#6)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -291.6371306  5.5558        -286.0813502  7.8549        -293.9362025  18.254  13.913   3.303  23.919
  10     -293.9362025  3.7078        -290.2283594  1.1290        -291.3573265   8.754   7.997   3.701  21.345
   9     -291.3573265  4.0161        -287.3411967  5.1049        -292.4461043  13.697  13.047   3.984  19.829
   8     -292.4461043  2.7288        -289.7173100 0.25487E-01    -289.7427968   7.254   6.666   9.505   8.311
   5     -289.7427968  1.2656        -288.4771748  5.4569        -293.9340462   8.190   6.179   4.258  18.553
  12     -293.9340462  4.1813        -289.7527459  5.5278        -295.2805367  15.796  14.662   4.790  16.493
   4     -295.2805367  3.7576        -291.5229632  2.4132        -293.9362025  13.317   8.355   5.017  15.747
   2     -293.9362025  6.2611        -287.6750529  2.8832        -290.5582750  13.883  12.129   3.277  24.106

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

 Elapsed time=                                83.83
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             97814 time=          49.10 %= 58.6
 OPTIM> # of energy+gradient+Hessian calls=      1827 time=           1.95 %=  2.3
