
 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 11:28:42 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=    -288.6106968     RMS force=    0.8524236804E-06
 OPTIM> Final energy  =    -291.3189291     RMS force=    0.9233815372E-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=     10247.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.72     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3010 Dev= 2.43% S= 25.37 time= 0.67
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   1.91

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     531 steps. Energy=    -290.6358241       time=       0.42
 Minus side of path:                     529 steps. Energy=    -291.6978854       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6358241  3.8423         -286.7935132  4.9044         -291.6978854   6.148   5.783   8.150   9.693
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     546 steps. Energy=    -290.4085861       time=       0.43
 Minus side of path:                     614 steps. Energy=    -292.8230375       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861  2.9467         -287.4618970  5.3611         -292.8230375  16.508  11.419   6.849  11.534
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     6289.8    
 decide> The unconnected minima in the chain and their distances are:
     2        6.61     5     5       18.17     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1038 Dev= 0.04% S= 6.65 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     583 steps. Energy=    -291.3189291       time=       0.47
 Minus side of path:                     493 steps. Energy=    -290.4085861       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3189291 0.92507         -290.3938626 0.14724E-01     -290.4085861   7.538   6.612   3.775  20.928
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6325 Dev= 1.26% S= 20.97 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.37
 isnewts> transition state is the same as number        1 energy=     -286.7935132459
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     501 steps. Energy=    -290.6358241       time=       0.39
 Minus side of path:                     528 steps. Energy=    -291.6978854       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6358241  3.8423         -286.7935132  4.9044         -291.6978854   6.150   5.785   8.174   9.665
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     7506.4    
 decide> The unconnected minima in the chain and their distances are:
     5       18.24     4     3       11.29     1 
 

 tryconnect> 175-iteration DNEB run for minima 4_U and 5_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.4072 Dev= 1.25% S= 20.59 time= 0.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     554 steps. Energy=    -291.4803329       time=       0.44
 Minus side of path:                     543 steps. Energy=    -290.4085861       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4803329  3.9009         -287.5793931  2.8292         -290.4085861  11.499   7.984   6.673  11.839
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2846 Dev= 0.37% S= 11.78 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     669 steps. Energy=    -290.6358241       time=       0.62
 Minus side of path:                     523 steps. Energy=    -288.5382693       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6358241  2.4113         -288.2244795 0.31379         -288.5382693  16.303  10.042   3.757  21.030
        Known (#3)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     5611.9    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80     8     8       17.65     1 
 

 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      10.00000000    
 Double-ended search iterations= 70 RMS= 1.3691 Dev= 5.93% S= 7.18 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        2 energy=     -287.4618969751
 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:                     547 steps. Energy=    -290.4085861       time=       0.43
 Minus side of path:                     614 steps. Energy=    -292.8230375       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861  2.9467         -287.4618970  5.3611         -292.8230375  16.504  11.410   6.930  11.400
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1341 Dev= 0.91% S= 18.75 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.95
 isnewts> transition state is the same as number        6 energy=     -288.2244794827
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     680 steps. Energy=    -290.6358241       time=       0.58
 Minus side of path:                     539 steps. Energy=    -288.5382693       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6358241  2.4113         -288.2244795 0.31379         -288.5382693  16.302  10.042   3.774  20.934
        Known (#3)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     5766.3    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80     8     8       17.30     9     9        7.14     1 
 

 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_U 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= 0.1305 Dev= 5.15% S= 9.43 time= 2.41
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=   1.62
 isnewts> transition state is the same as number        5 energy=     -287.5793931026
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     509 steps. Energy=    -291.4803329       time=       0.40
 Minus side of path:                     524 steps. Energy=    -290.0394008       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4803329  2.5555         -288.9248048  1.1146         -290.0394008   5.892   5.535   6.213  12.716
        Known (#7)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     564 steps. Energy=    -291.4803329       time=       0.45
 Minus side of path:                     554 steps. Energy=    -290.4085861       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4803329  3.9009         -287.5793931  2.8292         -290.4085861  11.505   7.997   6.598  11.973
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2885 Dev= 1.05% S= 18.58 time= 0.47
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time=   1.46
 isnewts> transition state is the same as number        6 energy=     -288.2244794827
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     505 steps. Energy=    -290.4085861       time=       0.39
 Minus side of path:                     569 steps. Energy=    -291.3189291       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861 0.14724E-01     -290.3938626 0.92507         -291.3189291   7.538   6.612   3.755  21.040
        Known (#8)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2125 Dev= 0.13% S= 7.41 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     519 steps. Energy=    -288.6106968       time=       0.40
 Minus side of path:                     528 steps. Energy=    -288.5382693       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6106968 0.42296         -288.1877330 0.35054         -288.5382693   7.569   7.143  12.888   6.130
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5678.7    
 decide> The unconnected minima in the chain and their distances are:
     5       17.84     9 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 9_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 1.4002 Dev= 1.64% S= 20.50 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   1.77
 isnewts> transition state is the same as number        1 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     5716.6    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    11     8       17.76     4 
 

 checkpair> Energies of the minima in the pair     2   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.4755 Dev= 2.07% S= 7.30 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     525 steps. Energy=    -292.8230375       time=       0.41
 Minus side of path:                     515 steps. Energy=    -291.3189291       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8230375  5.6577         -287.1653015  4.1536         -291.3189291   9.785   6.871  10.398   7.598
        Known (#6)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.2641 Dev= 0.23% S= 18.92 time= 0.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number       11 energy=     -290.3938626024
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     488 steps. Energy=    -290.4085861       time=       0.37
 Minus side of path:                     564 steps. Energy=    -291.3189291       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861 0.14724E-01     -290.3938626 0.92507         -291.3189291   7.538   6.612   3.764  20.988
        Known (#8)                                              Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     7725.8    
 decide> The unconnected minima in the chain and their distances are:
     6        5.12    11     7       19.65     4 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2761 Dev= 0.20% S= 5.47 time= 0.07
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   7.32

 tryconnect> 175-iteration DNEB run for minima 4_S and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2234 Dev= 0.18% S= 22.24 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.92
 isnewts> transition state is the same as number        5 energy=     -287.5793931026
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     8262.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    11     7       20.03     1 
 

 checkpair> Energies of the minima in the pair     2   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 11_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 385 RMS= 2.0333 Dev= 3.43% S= 9.08 time= 2.38
 Following    2 images are candidates for TS:    2    8  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.09

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     520 steps. Energy=    -291.3189291       time=       0.40
 Minus side of path:                     492 steps. Energy=    -292.8230375       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3189291  2.0474         -289.2715418  3.5515         -292.8230375   5.507   5.122  15.658   5.045
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     512 steps. Energy=    -291.3189291       time=       0.39
 Minus side of path:                     517 steps. Energy=    -292.8230375       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3189291  4.1536         -287.1653015  5.6577         -292.8230375   9.785   6.871  10.398   7.597
        Known (#11)                                             Known (#12)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 7_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.4912 Dev= 1.46% S= 23.06 time= 0.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.99

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     577 steps. Energy=    -291.3189291       time=       0.46
 Minus side of path:                     610 steps. Energy=    -289.7369687       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3189291  5.7959         -285.5229978  4.2140         -289.7369687  13.826   7.151  12.136   6.509
        Known (#11)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5719.0    
 decide> The unconnected minima in the chain and their distances are:
    13       17.88     9 
 

 tryconnect> 175-iteration DNEB run for minima 9_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.5575 Dev= 0.09% S= 18.46 time= 0.46
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55
 isnewts> transition state is the same as number        6 energy=     -288.2244794827
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6909.9    
 decide> The unconnected minima in the chain and their distances are:
    13       19.05     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1538 Dev= 0.16% S= 19.73 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.76
 isnewts> transition state is the same as number        6 energy=     -288.2244794827
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8224.0    
 decide> The unconnected minima in the chain and their distances are:
     7       20.18     9 
 

 tryconnect> 210-iteration DNEB run for minima 7_F and 9_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.2786 Dev= 1.66% S= 23.30 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     528 steps. Energy=    -290.6851565       time=       0.42
 Minus side of path:                     499 steps. Energy=    -291.4803329       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6851565  4.6517         -286.0335046  5.4468         -291.4803329   7.828   6.279  15.293   5.166
        *NEW* (Placed in 14)                                    Known (#7)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     7850.6    
 decide> The unconnected minima in the chain and their distances are:
    14       19.87     9 
 

 tryconnect> 175-iteration DNEB run for minima 9_S and 14_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2403 Dev= 0.99% S= 22.09 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     674 steps. Energy=    -289.7369687       time=       0.58
 Minus side of path:                     669 steps. Energy=    -295.2767835       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7369687  3.9440         -285.7929439  9.4838         -295.2767835  18.078   9.793   5.975  13.221
        Known (#13)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8079.0    
 decide> The unconnected minima in the chain and their distances are:
    14       20.07     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 14_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.5899 Dev= 1.14% S= 22.39 time= 0.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.20

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     653 steps. Energy=    -290.6358241       time=       0.55
 Minus side of path:                     534 steps. Energy=    -289.7369687       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6358241  1.1066         -289.5292056 0.20776         -289.7369687  25.573  23.983   2.397  32.953
        Known (#3)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -288.6106968 0.42296        -288.1877330 0.35054        -288.5382693   7.569   7.143  12.888   6.130
   6     -288.5382693 0.31379        -288.2244795  2.4113        -290.6358241  16.303  10.042   3.757  21.030
  20     -290.6358241  1.1066        -289.5292056 0.20776        -289.7369687  25.573  23.983   2.397  32.953
  17     -289.7369687  4.2140        -285.5229978  5.7959        -291.3189291  13.826   7.151  12.136   6.509
  16     -291.3189291  4.1536        -287.1653015  5.6577        -292.8230375   9.785   6.871  10.398   7.597
  15     -292.8230375  3.5515        -289.2715418  2.0474        -291.3189291   5.507   5.122  15.658   5.045

 Number of TS in the path       =      6
 Number of cycles               =     14

 Elapsed time=                                60.77
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             63932 time=          31.71 %= 52.2
 OPTIM> # of energy+gradient+Hessian calls=      1235 time=           1.30 %=  2.1
