
 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 11:41:32 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -294.0713145     RMS force=    0.8574537845E-06
 OPTIM> Final energy  =    -292.1785850     RMS force=    0.9242589762E-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=     5598.0    
 decide> The unconnected minima in the chain and their distances are:
     2       17.76     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= 0.7289 Dev= 2.11% S= 22.35 time= 0.52
 Following    2 images are candidates for TS:    3    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.80

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     506 steps. Energy=    -292.1785850       time=       0.39
 Minus side of path:                     641 steps. Energy=    -300.9787249       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1785850  2.1215         -290.0570368  10.922         -300.9787249  13.595  12.717   2.200  35.916
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1033.7    
 decide> The unconnected minima in the chain and their distances are:
     3       10.11     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7370 Dev= 0.87% S= 13.90 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   1.44

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     656 steps. Energy=    -297.0337007       time=       0.56
 Minus side of path:                     524 steps. Energy=    -295.8145579       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0337007  4.9688         -292.0648762  3.7497         -295.8145579  15.979  15.229   5.625  14.045
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1524.4    
 decide> The unconnected minima in the chain and their distances are:
     3        6.67     5     5       10.71     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7834 Dev= 0.50% S= 7.27 time= 0.11
 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=  13.25

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5008 Dev= 0.68% S= 12.81 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.21

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     497 steps. Energy=    -294.0504721       time=       0.39
 Minus side of path:                     513 steps. Energy=    -297.0548353       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0504721 0.31287         -293.7376034  3.3172         -297.0548353   9.163   9.053   2.568  30.761
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     904.53    
 decide> The unconnected minima in the chain and their distances are:
     3        6.67     5     4        6.34     7     6        3.80     1 
 

 tryconnect> 525-iteration DNEB run for minima 3_F and 5_U using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 525 RMS= 0.0647 Dev= 5.33% S= 9.56 time= 4.37
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     510 steps. Energy=    -295.8145579       time=       0.40
 Minus side of path:                     503 steps. Energy=    -300.9787249       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579  4.9173         -290.8972799  10.081         -300.9787249   7.684   6.676  10.255   7.704
        Known (#5)                                              Known (#3)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5197 Dev= 0.13% S= 8.69 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.10

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     546 steps. Energy=    -295.0185830       time=       0.44
 Minus side of path:                     564 steps. Energy=    -297.0548353       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0185830  2.9721         -292.0464671  5.0084         -297.0548353  10.818   9.641   4.888  16.163
        *NEW* (Placed in 8)                                     Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4354 Dev= 0.07% S= 3.84 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     502 steps. Energy=    -294.0302214       time=       0.39
 Minus side of path:                     496 steps. Energy=    -294.0713145       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0302214 0.16372         -293.8665028 0.20481         -294.0713145   2.636   2.514   6.468  12.213
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     516.12    
 decide> The unconnected minima in the chain and their distances are:
     4        6.34     7     6        1.77     9 
 

 tryconnect> 490-iteration DNEB run for minima 4_F and 7_U using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 490 RMS= 0.9852 Dev= 5.09% S= 10.12 time= 3.70
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.07
 isnewts> transition state is the same as number        5 energy=     -292.0464670874
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     562 steps. Energy=    -295.0185830       time=       0.46
 Minus side of path:                     560 steps. Energy=    -297.0548353       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0185830  2.9721         -292.0464671  5.0084         -297.0548353  10.818   9.641   4.891  16.151
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0139 Dev= 0.01% S= 1.78 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.42

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     454 steps. Energy=    -294.0504721       time=       0.35
 Minus side of path:                     469 steps. Energy=    -294.0302214       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0504721 0.31092E-01     -294.0193797 0.10842E-01     -294.0302214   1.785   1.773  10.215   7.733
        Known (#6)                                              Known (#9)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     765.83    
 decide> The unconnected minima in the chain and their distances are:
     4        6.34     7 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 7_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.0955 Dev= 2.50% S= 11.74 time= 9.97
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number        5 energy=     -292.0464670874
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1140.4    
 decide> The unconnected minima in the chain and their distances are:
     4       10.45     6 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 6_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7633 Dev= 1.35% S= 11.76 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     573 steps. Energy=    -295.0185830       time=       0.47
 Minus side of path:                     511 steps. Energy=    -292.7652720       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0185830  2.6955         -292.3230810 0.44219         -292.7652720   9.489   9.000   3.006  26.277
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1212.4    
 decide> The unconnected minima in the chain and their distances are:
     3       10.66     9 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.8377 Dev= 0.04% S= 13.83 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     511 steps. Energy=    -293.8001779       time=       0.41
 Minus side of path:                     619 steps. Energy=    -292.7652720       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8001779  3.7380         -290.0621779  2.7031         -292.7652720  11.881  10.992   6.938  11.387
        *NEW* (Placed in 12)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     374.49    
 decide> The unconnected minima in the chain and their distances are:
     5        6.42    12    10        4.79     8 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3270 Dev= 0.21% S= 6.71 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     522 steps. Energy=    -296.7609979       time=       0.42
 Minus side of path:                     500 steps. Energy=    -293.8001779       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.7609979  5.0699         -291.6910510  2.1091         -293.8001779   7.181   6.443   5.481  14.415
        *NEW* (Placed in 13)                                    Known (#12)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     8   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8193 Dev= 0.59% S= 7.27 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number        5 energy=     -292.0464670874
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     396.67    
 decide> The unconnected minima in the chain and their distances are:
     5        5.61    13    10        4.79     8 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0781 Dev= 0.02% S= 5.64 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     467 steps. Energy=    -295.8145579       time=       0.36
 Minus side of path:                     494 steps. Energy=    -296.7609979       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579 0.65392E-01     -295.7491657  1.0118         -296.7609979   5.688   5.612   2.793  28.286
        Known (#5)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 checkpair> Energies of the minima in the pair     8   10 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 8_S and 10_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 385 RMS= 0.0340 Dev= 3.96% S= 14.01 time= 2.56
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   0.97
 isnewts> transition state is the same as number        5 energy=     -292.0464670874
 tryconnect> Will not repeat search for TS      1 same as TS      5

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     512 steps. Energy=    -295.0185830       time=       0.41
 Minus side of path:                     551 steps. Energy=    -297.0548353       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0185830  1.0361         -293.9825126  3.0723         -297.0548353  12.754  10.638   8.001   9.873
        Known (#10)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -294.0713145 0.20481        -293.8665028 0.16372        -294.0302214   2.636   2.514   6.468  12.213
   8     -294.0302214 0.10842E-01    -294.0193797 0.31092E-01    -294.0504721   1.785   1.773  10.215   7.733
   3     -294.0504721 0.31287        -293.7376034  3.3172        -297.0548353   9.163   9.053   2.568  30.761
  13     -297.0548353  3.0723        -293.9825126  1.0361        -295.0185830  12.754  10.638   8.001   9.873
   9     -295.0185830  2.6955        -292.3230810 0.44219        -292.7652720   9.489   9.000   3.006  26.277
  10     -292.7652720  2.7031        -290.0621779  3.7380        -293.8001779  11.881  10.992   6.938  11.387
  11     -293.8001779  2.1091        -291.6910510  5.0699        -296.7609979   7.181   6.443   5.481  14.415
  12     -296.7609979  1.0118        -295.7491657 0.65392E-01    -295.8145579   5.688   5.612   2.793  28.286
   4     -295.8145579  4.9173        -290.8972799  10.081        -300.9787249   7.684   6.676  10.255   7.704
   1     -300.9787249  10.922        -290.0570368  2.1215        -292.1785850  13.595  12.717   2.200  35.916

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

 Elapsed time=                                64.48
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             68500 time=          35.32 %= 54.8
 OPTIM> # of energy+gradient+Hessian calls=      1058 time=           1.13 %=  1.8
