
 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 11:45:44 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=    -291.6616450     RMS force=    0.9072009528E-06
 OPTIM> Final energy  =    -289.4440445     RMS force=    0.9288028499E-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=     8454.2    
 decide> The unconnected minima in the chain and their distances are:
     2       20.37     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.2836 Dev= 0.69% S= 24.19 time= 0.74
 Following    3 images are candidates for TS:    1    3    6  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         40
 DNEB run yielded 3 true transition state(s) time=   2.46

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     514 steps. Energy=    -295.7527847       time=       0.42
 Minus side of path:                     516 steps. Energy=    -291.6616450       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7527847  5.4122         -290.3406228  1.3210         -291.6616450  12.109  10.927   5.088  15.526
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     534 steps. Energy=    -296.5341232       time=       0.44
 Minus side of path:                     569 steps. Energy=    -295.7527847       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.5341232  4.6957         -291.8383973  3.9144         -295.7527847  11.803   6.198  13.326   5.928
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     495 steps. Energy=    -289.4440445       time=       0.41
 Minus side of path:                     494 steps. Energy=    -295.8841731       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4440445 0.18944         -289.2546042  6.6296         -295.8841731   6.858   6.579   4.298  18.380
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4050.3    
 decide> The unconnected minima in the chain and their distances are:
     5       15.94     3 
 

 tryconnect> 140-iteration DNEB run for minima 3_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3820 Dev= 1.09% S= 17.50 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     494 steps. Energy=    -297.8094388       time=       0.41
 Minus side of path:                     506 steps. Energy=    -295.8880239       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388  3.7047         -294.1047683  1.7833         -295.8880239  11.645  10.794   6.425  12.296
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1497.0    
 decide> The unconnected minima in the chain and their distances are:
     5        5.56     7     6       10.98     3 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.3173 Dev= 2.01% S= 7.99 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     470 steps. Energy=    -295.8841731       time=       0.38
 Minus side of path:                     471 steps. Energy=    -293.5736524       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731  3.4622         -292.4220082  1.1516         -293.5736524   5.749   5.465   6.502  12.150
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1059 Dev= 0.03% S= 11.12 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     513 steps. Energy=    -297.8094388       time=       0.43
 Minus side of path:                     475 steps. Energy=    -295.7527847       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388  2.1727         -295.6367798 0.11600         -295.7527847  11.440  10.989   2.474  31.931
        Known (#6)                                              Known (#3)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     132.55    
 decide> The unconnected minima in the chain and their distances are:
     5        4.79     8     8        2.83     7 
 

 checkpair> Energies of the minima in the pair     5    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.1666 Dev= 2.64% S= 7.56 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number        5 energy=     -292.4220081987
 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:                     469 steps. Energy=    -295.8841731       time=       0.38
 Minus side of path:                     463 steps. Energy=    -293.5736524       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731  3.4622         -292.4220082  1.1516         -293.5736524   5.750   5.465   6.499  12.155
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0494 Dev= 0.01% S= 2.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.44

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     420 steps. Energy=    -295.8841731       time=       0.33
 Minus side of path:                     460 steps. Energy=    -295.8880239       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731 0.23832         -295.6458574 0.24217         -295.8880239   2.864   2.829   2.208  35.779
        Known (#8)                                              Known (#7)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     219.81    
 decide> The unconnected minima in the chain and their distances are:
     5        4.79     8 
 

 checkpair> Energies of the minima in the pair     5    8 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 5_F and 8_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 385 RMS= 0.4358 Dev= 4.37% S= 21.93 time= 2.72
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.00
 tryconnect> Transition state with energy     -177.1173545     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     329.71    
 decide> The unconnected minima in the chain and their distances are:
     5        4.79     8 
 

 checkpair> Energies of the minima in the pair     5    8 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 5_F and 8_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 700 RMS= 0.0782 Dev= 3.76% S= 24.26 time= 8.23
 Following    3 images are candidates for TS:    1    9   20  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         13
 DNEB run yielded 3 true transition state(s) time=   1.51

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     446 steps. Energy=    -295.8841731       time=       0.36
 Minus side of path:                     453 steps. Energy=    -297.5765646       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731 0.16744         -295.7167372  1.8598         -297.5765646   4.608   4.268   7.405  10.668
        Known (#5)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     485 steps. Energy=    -297.8361683       time=       0.40
 Minus side of path:                     659 steps. Energy=    -293.5743936       time=       0.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8361683  6.8082         -291.0280100  2.5464         -293.5743936  14.513  11.980   5.456  14.481
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     470 steps. Energy=    -295.8841731       time=       0.38
 Minus side of path:                     459 steps. Energy=    -297.5765646       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731 0.16744         -295.7167372  1.8598         -297.5765646   4.608   4.268   7.405  10.668
        Known (#8)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     110.03    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79    13 
 

 checkpair> Energies of the minima in the pair    10   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.1787 Dev= 4.69% S= 7.48 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     601 steps. Energy=    -297.8361683       time=       0.52
 Minus side of path:                     678 steps. Energy=    -291.8129372       time=       0.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8361683  9.3077         -288.5284416  3.2845         -291.8129372  24.038  18.818   4.602  17.166
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.06    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79    13 
 

 checkpair> Energies of the minima in the pair    10   13 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 10_F and 13_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 385 RMS= 0.8995 Dev= 3.53% S= 20.55 time= 2.73
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=   2.15
 tryconnect> Transition state with energy     -175.4577460     ignored

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     504 steps. Energy=    -294.3560707       time=       0.42
 Minus side of path:                     489 steps. Energy=    -294.8695125       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3560707  1.9074         -292.4486668  2.4208         -294.8695125  12.189  11.713   6.603  11.965
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     262.93    
 decide> The unconnected minima in the chain and their distances are:
     5        6.41    13 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 4.2669 Dev= 6.88% S= 8.80 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     477 steps. Energy=    -297.8361683       time=       0.39
 Minus side of path:                     633 steps. Energy=    -293.5743936       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8361683  5.0004         -292.8358073 0.73859         -293.5743936  13.567  11.305   5.852  13.501
        Known (#14)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     262.93    
 decide> The unconnected minima in the chain and their distances are:
    10        6.41     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.3873 Dev= 2.39% S= 8.65 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     491 steps. Energy=    -297.8361683       time=       0.40
 Minus side of path:                     632 steps. Energy=    -293.5743936       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8361683  5.0004         -292.8358073 0.73859         -293.5743936  13.567  11.305   5.855  13.493
        Known (#11)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     330.10    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79    13 
 

 checkpair> Energies of the minima in the pair    10   13 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 10_F and 13_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 3617 RMS= 2.3619 Dev= 8.55% S= 23.27 time= 42.91
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=   2.04
 tryconnect> Transition state with energy     -176.9757840     ignored
 isnewts> transition state is the same as number       10 energy=     -291.0280099794
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     494 steps. Energy=    -297.8361683       time=       0.40
 Minus side of path:                     670 steps. Energy=    -293.5743936       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8361683  6.8082         -291.0280100  2.5464         -293.5743936  14.515  11.983   5.460  14.469
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     343.23    
 decide> The unconnected minima in the chain and their distances are:
     5        5.56     7 
 

 tryconnect> 420-iteration DNEB run for minima 5_F and 7_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 420 RMS= 0.4352 Dev= 4.25% S= 10.40 time= 2.95
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number        5 energy=     -292.4220081987
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     355.27    
 decide> The unconnected minima in the chain and their distances are:
     5        7.08     9 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.0462 Dev= 0.68% S= 9.18 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     475 steps. Energy=    -293.5743936       time=       0.39
 Minus side of path:                     508 steps. Energy=    -293.5736524       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5743936 0.52550         -293.0488966 0.52476         -293.5736524   8.157   5.753   3.539  22.324
        Known (#12)                                             Known (#9)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     230.64    
 decide> The unconnected minima in the chain and their distances are:
    10        6.13    11 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0807 Dev= 0.01% S= 6.14 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     442 steps. Energy=    -297.5765646       time=       0.36
 Minus side of path:                     465 steps. Energy=    -297.8361683       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5765646 0.13595E-01     -297.5629693 0.27320         -297.8361683   6.198   6.133   2.548  31.007
        Known (#10)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -291.6616450  1.3210        -290.3406228  5.4122        -295.7527847  12.109  10.927   5.088  15.526
   6     -295.7527847 0.11600        -295.6367798  2.1727        -297.8094388  11.440  10.989   2.474  31.931
   4     -297.8094388  3.7047        -294.1047683  1.7833        -295.8880239  11.645  10.794   6.425  12.296
   8     -295.8880239 0.24217        -295.6458574 0.23832        -295.8841731   2.864   2.829   2.208  35.779
   5     -295.8841731  3.4622        -292.4220082  1.1516        -293.5736524   5.749   5.465   6.502  12.150
  17     -293.5736524 0.52476        -293.0488966 0.52550        -293.5743936   8.157   5.753   3.539  22.324
  10     -293.5743936  2.5464        -291.0280100  6.8082        -297.8361683  14.513  11.980   5.456  14.481
  18     -297.8361683 0.27320        -297.5629693 0.13595E-01    -297.5765646   6.198   6.133   2.548  31.007
   9     -297.5765646  1.8598        -295.7167372 0.16744        -295.8841731   4.608   4.268   7.405  10.668
   3     -295.8841731  6.6296        -289.2546042 0.18944        -289.4440445   6.858   6.579   4.298  18.380

 Number of TS in the path       =     10
 Number of cycles               =     14

 Elapsed time=                                97.18
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            134528 time=          75.32 %= 77.5
 OPTIM> # of energy+gradient+Hessian calls=       842 time=           0.94 %=  1.0
