
 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: 5:50 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=    -293.1340417     RMS force=    0.9936640285E-06
 OPTIM> Final energy  =    -296.8912080     RMS force=    0.9536360059E-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=     17788.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.10     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 598 RMS= 12.3670 Dev= 0.21% S= 27.46 time= 2.33
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     35576.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.10     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1030.346764    
 Double-ended search iterations= 805 RMS= 2.2490 Dev= 0.08% S= 27.85 time= 9.99
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        216
 DNEB run yielded 1 true transition state(s) time=   4.12

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     526 steps. Energy=    -297.4336217       time=       0.41
 Minus side of path:                     482 steps. Energy=    -296.4211694       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4336217  1.0396         -296.3940674 0.27102E-01     -296.4211694   6.154   6.026  13.539   5.835
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     17627.    
 decide> The unconnected minima in the chain and their distances are:
     2        6.86     4     4       25.87     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.3723 Dev= 1.22% S= 7.17 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     537 steps. Energy=    -296.8912080       time=       0.42
 Minus side of path:                     526 steps. Energy=    -296.4211694       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  2.8394         -294.0517830  2.3694         -296.4211694   7.606   6.865   5.608  14.088
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 4_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 663 RMS= 61.0269 Dev= 0.26% S= 27.11 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   1.44

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     531 steps. Energy=    -292.3554352       time=       0.41
 Minus side of path:                     708 steps. Energy=    -297.5068749       time=       0.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3554352 0.87229         -291.4831457  6.0237         -297.5068749  20.027  17.360   1.951  40.499
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     11102.    
 decide> The unconnected minima in the chain and their distances are:
     4        8.90     5     5       21.83     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 3.1011 Dev= 5.46% S= 11.11 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.08

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     527 steps. Energy=    -290.3650447       time=       0.40
 Minus side of path:                     561 steps. Energy=    -296.8912080       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3650447 0.32623         -290.0388174  6.8524         -296.8912080  11.360   9.691   4.850  16.289
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 5_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 583 RMS= 34.3138 Dev= 0.44% S= 22.37 time= 1.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     607 steps. Energy=    -295.8774157       time=       0.52
 Minus side of path:                     473 steps. Energy=    -293.5892183       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8774157  2.4079         -293.4694979 0.11972         -293.5892183   8.980   8.706   6.628  11.919
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     4129.7    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     8     7        7.03     5     6       14.38     9    10        8.89     1 
 

 checkpair> Energies of the minima in the pair     2    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9788 Dev= 1.39% S= 7.35 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number        2 energy=     -294.0517830062
 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:                     535 steps. Energy=    -296.8912080       time=       0.45
 Minus side of path:                     536 steps. Energy=    -296.4211694       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  2.8394         -294.0517830  2.3694         -296.4211694   7.606   6.865   5.606  14.092
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.5523 Dev= 2.12% S= 7.43 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=   0.71

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     537 steps. Energy=    -290.3650447       time=       0.42
 Minus side of path:                     551 steps. Energy=    -292.3554352       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3650447  2.2212         -288.1438649  4.2116         -292.3554352   9.301   7.028   4.815  16.406
        Known (#7)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 6_U and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 439 RMS= 7.5448 Dev= 1.33% S= 14.48 time= 0.98
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     490 steps. Energy=    -295.8774157       time=       0.38
 Minus side of path:                     530 steps. Energy=    -297.3253153       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8774157 0.74047         -295.1369480  2.1884         -297.3253153  11.158  10.849   1.951  40.494
        Known (#9)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 11.4169 Dev= 61.38% S= 13.05 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     496 steps. Energy=    -297.5208981       time=       0.39
 Minus side of path:                     471 steps. Energy=    -293.1340417       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5208981  4.4000         -293.1209041 0.13138E-01     -293.1340417   4.839   4.481  17.049   4.634
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     858.71    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     8     6        5.76    11    10        7.65    12 
 

 checkpair> Energies of the minima in the pair     2    8 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 8_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 385 RMS= 0.7244 Dev= 2.25% S= 8.33 time= 2.38
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   1.38
 isnewts> transition state is the same as number        2 energy=     -294.0517830062
 tryconnect> Will not repeat search for TS      1 same as TS      2

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     537 steps. Energy=    -296.8912080       time=       0.42
 Minus side of path:                     541 steps. Energy=    -296.4211694       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  3.0244         -293.8667956  2.5544         -296.4211694  10.692   8.215   9.721   8.127
        Known (#8)                                              Known (#4)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 78 RMS= 13.8663 Dev= 34.37% S= 31.25 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     505 steps. Energy=    -297.3253153       time=       0.39
 Minus side of path:                     520 steps. Energy=    -297.5068749       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3253153 0.15615         -297.1691607 0.33771         -297.5068749   5.933   5.759   7.031  11.236
        Known (#11)                                             Known (#6)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 79 RMS= 9.1132 Dev= 74.48% S= 8.98 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=   2.08

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     452 steps. Energy=    -295.9551461       time=       0.35
 Minus side of path:                     521 steps. Energy=    -297.5208981       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9551461 0.47439E-02     -295.9504022  1.5705         -297.5208981   3.408   3.338   6.367  12.408
        *NEW* (Placed in 13)                                    Known (#12)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     774.86    
 decide> The unconnected minima in the chain and their distances are:
    10        9.18    13 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 78 RMS= 12.8974 Dev= 47.32% S= 18.64 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     544 steps. Energy=    -294.9474512       time=       0.44
 Minus side of path:                     499 steps. Energy=    -295.9563437       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9474512 0.13386         -294.8135866  1.1428         -295.9563437   9.112   8.612   6.022  13.119
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     894.87    
 decide> The unconnected minima in the chain and their distances are:
    10        7.65    12 
 

 tryconnect> 595-iteration DNEB run for minima 10_F and 12_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 595 RMS= 0.0633 Dev= 2.85% S= 9.08 time= 5.55
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     531 steps. Energy=    -297.5208981       time=       0.43
 Minus side of path:                     473 steps. Energy=    -293.5892183       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5208981  4.1651         -293.3558028 0.23342         -293.5892183   8.275   7.649   3.684  21.446
        Known (#12)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -293.1340417 0.13138E-01    -293.1209041  4.4000        -297.5208981   4.839   4.481  17.049   4.634
  14     -297.5208981  4.1651        -293.3558028 0.23342        -293.5892183   8.275   7.649   3.684  21.446
   5     -293.5892183 0.11972        -293.4694979  2.4079        -295.8774157   8.980   8.706   6.628  11.919
   8     -295.8774157 0.74047        -295.1369480  2.1884        -297.3253153  11.158  10.849   1.951  40.494
  11     -297.3253153 0.15615        -297.1691607 0.33771        -297.5068749   5.933   5.759   7.031  11.236
   3     -297.5068749  6.0237        -291.4831457 0.87229        -292.3554352  20.027  17.360   1.951  40.499
   7     -292.3554352  4.2116        -288.1438649  2.2212        -290.3650447   9.301   7.028   4.815  16.406
   4     -290.3650447 0.32623        -290.0388174  6.8524        -296.8912080  11.360   9.691   4.850  16.289
  10     -296.8912080  3.0244        -293.8667956  2.5544        -296.4211694  10.692   8.215   9.721   8.127
   2     -296.4211694  2.3694        -294.0517830  2.8394        -296.8912080   7.606   6.865   5.608  14.088

 Number of TS in the path       =     10
 Number of cycles               =      8

 Elapsed time=                                60.31
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             74528 time=          37.94 %= 62.9
 OPTIM> # of energy+gradient+Hessian calls=      1081 time=           1.15 %=  1.9
