
 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 12: 0:16 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=    -292.7954373     RMS force=    0.8640859777E-06
 OPTIM> Final energy  =    -291.1876418     RMS force=    0.9967767271E-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=     6445.8    
 decide> The unconnected minima in the chain and their distances are:
     2       18.61     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= 0.4052 Dev= 1.87% S= 22.51 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     483 steps. Energy=    -293.7879877       time=       0.40
 Minus side of path:                     481 steps. Energy=    -293.9068789       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877 0.90487         -292.8831180  1.0238         -293.9068789   2.847   2.684  28.433   2.778
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     8935.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.92     4     4       19.97     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2844 Dev= 0.33% S= 10.30 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     459 steps. Energy=    -291.1876418       time=       0.36
 Minus side of path:                     594 steps. Energy=    -293.9068789       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1876418 0.95403         -290.2336143  3.6733         -293.9068789  10.354   9.925   3.877  20.376
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4244 Dev= 1.91% S= 23.12 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     491 steps. Energy=    -293.7879877       time=       0.40
 Minus side of path:                     477 steps. Energy=    -293.9068789       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877 0.90487         -292.8831180  1.0238         -293.9068789   2.847   2.684  28.436   2.778
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     7422.0    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     6     6       19.41     1 
 

 checkpair> Energies of the minima in the pair     4    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.0939 Dev= 0.35% S= 7.51 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     577 steps. Energy=    -291.5044889       time=       0.49
 Minus side of path:                     469 steps. Energy=    -292.0702484       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  1.0909         -290.4136115  1.6566         -292.0702484  13.554  12.814   2.571  30.733
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1070 Dev= 0.35% S= 20.54 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.90
 isnewts> transition state is the same as number        3 energy=     -292.8831179588
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     499 steps. Energy=    -293.7879877       time=       0.41
 Minus side of path:                     487 steps. Energy=    -293.9068789       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877 0.90487         -292.8831180  1.0238         -293.9068789   2.847   2.684  28.402   2.782
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     7858.0    
 decide> The unconnected minima in the chain and their distances are:
     3        4.79     5     5       19.79     1 
 

 checkpair> Energies of the minima in the pair     3    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.4437 Dev= 0.21% S= 7.50 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     492 steps. Energy=    -291.9598361       time=       0.41
 Minus side of path:                     550 steps. Energy=    -291.4769962       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361  1.6732         -290.2866120  1.1904         -291.4769962  13.706  12.962   2.581  30.612
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1836 Dev= 0.38% S= 20.80 time= 0.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     615 steps. Energy=    -293.7879877       time=       0.54
 Minus side of path:                     505 steps. Energy=    -292.9630606       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877  1.4219         -292.3660478 0.59701         -292.9630606  18.907  17.904   4.408  17.923
        Known (#5)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     186.60    
 decide> The unconnected minima in the chain and their distances are:
     4        5.49     5    11        2.75     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0453 Dev= 1.40% S= 8.08 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.65
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 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:                     515 steps. Energy=    -293.7879877       time=       0.43
 Minus side of path:                     493 steps. Energy=    -293.9068789       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877 0.90487         -292.8831180  1.0238         -293.9068789   2.847   2.684  28.483   2.774
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0676 Dev= 0.13% S= 2.76 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     495 steps. Energy=    -292.9630606       time=       0.39
 Minus side of path:                     496 steps. Energy=    -292.7954373       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9630606 0.30064         -292.6624203 0.13302         -292.7954373   2.902   2.754   2.022  39.068
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     165.71    
 decide> The unconnected minima in the chain and their distances are:
     3        5.49     6 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2569 Dev= 1.09% S= 8.01 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     220.21    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     6 
 

 checkpair> Energies of the minima in the pair     4    6 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_F and 6_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 385 RMS= 0.1705 Dev= 8.00% S= 16.48 time= 2.68
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   1.40

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     498 steps. Energy=    -289.4472750       time=       0.40
 Minus side of path:                     622 steps. Energy=    -293.9068789       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4472750  3.4178         -286.0294930  7.8774         -293.9068789  18.089  12.117   2.697  29.292
        *NEW* (Placed in 12)                                    Known (#4)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     589 steps. Energy=    -289.4472750       time=       0.51
 Minus side of path:                     561 steps. Energy=    -292.0702484       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4472750  3.5103         -285.9369868  6.1333         -292.0702484  16.807  15.229   3.147  25.105
        Known (#12)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     220.22    
 decide> The unconnected minima in the chain and their distances are:
     3        4.79     5 
 

 checkpair> Energies of the minima in the pair     3    5 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 3_F and 5_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 385 RMS= 0.2387 Dev= 5.10% S= 15.29 time= 2.68
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         59
 DNEB run yielded 2 true transition state(s) time=   1.94

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     507 steps. Energy=    -289.4342316       time=       0.41
 Minus side of path:                     621 steps. Energy=    -293.7879877       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4342316  3.4120         -286.0222525  7.7657         -293.7879877  18.015  12.082   2.718  29.069
        *NEW* (Placed in 14)                                    Known (#3)
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     548 steps. Energy=    -291.4769962       time=       0.46
 Minus side of path:                     504 steps. Energy=    -291.9598361       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  1.1904         -290.2866120  1.6732         -291.9598361  13.706  12.962   2.580  30.615
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     232.36    
 decide> The unconnected minima in the chain and their distances are:
    13        6.15     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4751 Dev= 0.42% S= 6.46 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     477 steps. Energy=    -292.0702484       time=       0.39
 Minus side of path:                     566 steps. Energy=    -291.5044889       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0702484  1.6566         -290.4136115  1.0909         -291.5044889  13.554  12.815   2.570  30.735
        Known (#13)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     253.31    
 decide> The unconnected minima in the chain and their distances are:
    17        2.67    15    16        6.17     5 
 

 tryconnect> 70-iteration DNEB run for minima 15_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0923 Dev= 0.86% S= 2.83 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     508 steps. Energy=    -291.4769962       time=       0.41
 Minus side of path:                     502 steps. Energy=    -291.5044889       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962 0.97559         -290.5014109  1.0031         -291.5044889   2.835   2.667  28.172   2.804
        Known (#15)                                             Known (#17)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5466 Dev= 0.46% S= 6.47 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=   0.86
 isnewts> transition state is the same as number       13 energy=     -290.2866119592
 tryconnect> Try the path again for ts      1 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:                     584 steps. Energy=    -291.4769962       time=       0.50
 Minus side of path:                     514 steps. Energy=    -291.9598361       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  1.1904         -290.2866120  1.6732         -291.9598361  13.706  12.963   2.577  30.656
        Known (#15)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     267.49    
 decide> The unconnected minima in the chain and their distances are:
    13        6.44     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3235 Dev= 0.52% S= 6.81 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=   0.87
 isnewts> transition state is the same as number       14 energy=     -290.4136114623
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     585 steps. Energy=    -291.5044889       time=       0.50
 Minus side of path:                     485 steps. Energy=    -292.0702484       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  1.0909         -290.4136115  1.6566         -292.0702484  13.554  12.816   2.565  30.801
        Known (#17)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     330.32    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     6 
 

 checkpair> Energies of the minima in the pair     4    6 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 4_F and 6_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 700 RMS= 0.2463 Dev= 2.52% S= 15.97 time= 8.12
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   1.66
 isnewts> transition state is the same as number       10 energy=     -286.0294929627
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -285.9369867923
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     500 steps. Energy=    -289.4472750       time=       0.40
 Minus side of path:                     617 steps. Energy=    -293.9068789       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4472750  3.4178         -286.0294930  7.8774         -293.9068789  18.089  12.118   2.694  29.322
        Known (#12)                                             Known (#4)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     591 steps. Energy=    -289.4472750       time=       0.51
 Minus side of path:                     558 steps. Energy=    -292.0702484       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4472750  3.5103         -285.9369868  6.1333         -292.0702484  16.807  15.229   3.143  25.133
        Known (#12)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     330.32    
 decide> The unconnected minima in the chain and their distances are:
     3        4.79     5 
 

 checkpair> Energies of the minima in the pair     3    5 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 3_F and 5_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 700 RMS= 0.3022 Dev= 6.97% S= 22.20 time= 8.16
 Following    3 images are candidates for TS:    8   13   16  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         38
 DNEB run yielded 3 true transition state(s) time=   2.33
 isnewts> transition state is the same as number       12 energy=     -286.0222524758
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     507 steps. Energy=    -289.4342316       time=       0.41
 Minus side of path:                     626 steps. Energy=    -293.7879877       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4342316  3.4120         -286.0222525  7.7657         -293.7879877  18.014  12.084   2.712  29.125
        Known (#14)                                             Known (#3)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     543 steps. Energy=    -288.8993551       time=       0.45
 Minus side of path:                     481 steps. Energy=    -289.4342316       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8993551  2.5302         -286.3692014  3.0650         -289.4342316  10.643   9.880   5.755  13.727
        *NEW* (Placed in 18)                                    Known (#14)
 Unconnected minimum 18 found its way to F set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     511 steps. Energy=    -288.9089771       time=       0.41
 Minus side of path:                     542 steps. Energy=    -291.9598361       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9089771 0.56556         -288.3434208  3.6164         -291.9598361  13.830  13.246   2.222  35.546
        *NEW* (Placed in 19)                                    Known (#16)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     331.42    
 decide> The unconnected minima in the chain and their distances are:
     4        5.49     5 
 

 tryconnect> 420-iteration DNEB run for minima 4_F and 5_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 420 RMS= 0.3549 Dev= 7.81% S= 17.12 time= 2.93
 Following    3 images are candidates for TS:    1    6    9  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=   2.01
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       12 energy=     -286.0222524758
 tryconnect> Will not repeat search for TS      2 same as TS     12

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     574 steps. Energy=    -289.4342316       time=       0.49
 Minus side of path:                     551 steps. Energy=    -291.9598361       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4342316  3.6164         -285.8178610  6.1420         -291.9598361  16.794  15.229   3.155  25.037
        Known (#14)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     331.42    
 decide> The unconnected minima in the chain and their distances are:
     3        5.49     6 
 

 tryconnect> 420-iteration DNEB run for minima 3_F and 6_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 420 RMS= 1.6327 Dev= 8.11% S= 13.38 time= 2.92
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         51
 DNEB run yielded 2 true transition state(s) time=   1.98
 isnewts> transition state is the same as number       10 energy=     -286.0294929628
 tryconnect> Will not repeat search for TS      1 same as TS     10

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     524 steps. Energy=    -284.8851329       time=       0.43
 Minus side of path:                     512 steps. Energy=    -286.4288696       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.8851329 0.52123E-01     -284.8330096  1.5959         -286.4288696   3.987   3.893   4.829  16.361
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     340.02    
 decide> The unconnected minima in the chain and their distances are:
    16        6.98     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3569 Dev= 0.58% S= 7.30 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number       13 energy=     -290.2866119591
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     464.73    
 decide> The unconnected minima in the chain and their distances are:
    13        6.15     6 
 

 tryconnect> 490-iteration DNEB run for minima 6_S and 13_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 490 RMS= 0.1093 Dev= 6.22% S= 8.79 time= 4.00
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number       14 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     468.70    
 decide> The unconnected minima in the chain and their distances are:
    16        6.17     5 
 

 tryconnect> 490-iteration DNEB run for minima 5_S and 16_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 490 RMS= 0.1269 Dev= 4.21% S= 8.26 time= 4.01
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number       13 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     497.13    
 decide> The unconnected minima in the chain and their distances are:
     4        5.49     5 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 5_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.1648 Dev= 5.32% S= 19.96 time= 10.77
 Following    3 images are candidates for TS:    3   10   18  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         47
 DNEB run yielded 3 true transition state(s) time=   2.28
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       12 energy=     -286.0222524758
 tryconnect> Will not repeat search for TS      2 same as TS     12
 isnewts> transition state is the same as number       22 energy=     -288.3434207544
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     504 steps. Energy=    -288.9089771       time=       0.40
 Minus side of path:                     534 steps. Energy=    -291.9598361       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9089771 0.56556         -288.3434208  3.6164         -291.9598361  13.823  13.239   2.230  35.425
        Known (#19)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     497.13    
 decide> The unconnected minima in the chain and their distances are:
     3        5.49     6 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 6_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.4357 Dev= 3.23% S= 16.42 time= 10.73
 Following    3 images are candidates for TS:    2   11   18  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         48
 DNEB run yielded 3 true transition state(s) time=   2.46
 isnewts> transition state is the same as number        1 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       10 energy=     -286.0294929627
 tryconnect> Will not repeat search for TS      2 same as TS     10

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     514 steps. Energy=    -288.9253044       time=       0.41
 Minus side of path:                     553 steps. Energy=    -292.0702484       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9253044 0.51842         -288.4068889  3.6634         -292.0702484  13.725  13.155   2.206  35.804
        *NEW* (Placed in 22)                                    Known (#13)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 22 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     534.98    
 decide> The unconnected minima in the chain and their distances are:
    13        6.44     5 
 

 tryconnect> 490-iteration DNEB run for minima 5_S and 13_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 490 RMS= 0.1004 Dev= 5.94% S= 10.80 time= 4.01
 Following    2 images are candidates for TS:    2   12  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   1.15
 isnewts> transition state is the same as number        3 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       14 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      2 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 22 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     555.85    
 decide> The unconnected minima in the chain and their distances are:
    17        4.79     7     8        7.64     6 
 

 checkpair> Energies of the minima in the pair     7   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5880 Dev= 0.84% S= 7.21 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=   0.95
 isnewts> transition state is the same as number       14 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     14

 tryconnect> 70-iteration DNEB run for minima 6_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8712 Dev= 1.69% S= 9.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number       14 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 22 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     558.06    
 decide> The unconnected minima in the chain and their distances are:
    15        4.79    10     9        7.65     5 
 

 checkpair> Energies of the minima in the pair    10   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4630 Dev= 1.05% S= 7.21 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.98
 isnewts> transition state is the same as number       13 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS     13

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7453 Dev= 1.93% S= 9.85 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       13 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 22 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     600.93    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79     8     8        7.89     5 
 

 checkpair> Energies of the minima in the pair     8   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.2428 Dev= 1.44% S= 7.55 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     528 steps. Energy=    -291.5044889       time=       0.43
 Minus side of path:                     510 steps. Energy=    -292.0702484       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889 0.82680         -290.6776876  1.3926         -292.0702484  13.169  12.845   2.628  30.066
        Known (#17)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1279 Dev= 1.61% S= 10.10 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number       13 energy=     -290.2866119591
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 22 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     593.56    
 decide> The unconnected minima in the chain and their distances are:
     7        2.67    10     9        8.31     6 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3757 Dev= 0.73% S= 2.84 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     491 steps. Energy=    -291.4769962       time=       0.39
 Minus side of path:                     496 steps. Energy=    -291.5044889       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962 0.97559         -290.5014109  1.0031         -291.5044889   2.835   2.667  28.173   2.804
        Known (#10)                                             Known (#7)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0047 Dev= 1.34% S= 10.40 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     482 steps. Energy=    -291.9598361       time=       0.39
 Minus side of path:                     471 steps. Energy=    -292.0702484       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361 0.91466         -291.0451761  1.0251         -292.0702484   2.868   2.705  28.221   2.799
        Known (#16)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     680.04    
 decide> The unconnected minima in the chain and their distances are:
    16        6.98     6 
 

 tryconnect> 560-iteration DNEB run for minima 6_S and 16_F using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 560 RMS= 0.0339 Dev= 4.81% S= 12.05 time= 5.23
 Following    2 images are candidates for TS:    2   13  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   1.11
 isnewts> transition state is the same as number        3 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       13 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      2 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     697.09    
 decide> The unconnected minima in the chain and their distances are:
    13        6.15     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 13_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.0721 Dev= 5.32% S= 8.94 time= 10.82
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.76
 isnewts> transition state is the same as number       14 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     703.04    
 decide> The unconnected minima in the chain and their distances are:
    16        6.17     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 16_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 805 RMS= 0.0732 Dev= 5.06% S= 9.04 time= 10.86
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number       13 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     802.47    
 decide> The unconnected minima in the chain and their distances are:
    13        6.44     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 13_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0354 Dev= 4.97% S= 11.13 time= 10.81
 Following    2 images are candidates for TS:    3   18  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.07
 isnewts> transition state is the same as number        3 energy=     -292.8831179587
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       14 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      2 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     891.69    
 decide> The unconnected minima in the chain and their distances are:
     8        7.64     6 
 

 tryconnect> 595-iteration DNEB run for minima 6_S and 8_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 595 RMS= 0.2486 Dev= 4.27% S= 16.84 time= 5.88
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     506 steps. Energy=    -292.8916149       time=       0.42
 Minus side of path:                     623 steps. Energy=    -291.5044889       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8916149  4.4309         -288.4606806  3.0438         -291.5044889  17.089  12.994   3.837  20.587
        *NEW* (Placed in 23)                                    Known (#17)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 23 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     896.10    
 decide> The unconnected minima in the chain and their distances are:
     9        7.65     5 
 

 tryconnect> 595-iteration DNEB run for minima 5_S and 9_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 595 RMS= 0.1597 Dev= 3.91% S= 16.95 time= 5.91
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     609 steps. Energy=    -291.4769962       time=       0.53
 Minus side of path:                     499 steps. Energy=    -292.7722361       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  3.1466         -288.3304014  4.4418         -292.7722361  17.176  13.045   3.808  20.743
        Known (#15)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 24 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     981.42    
 decide> The unconnected minima in the chain and their distances are:
     8        7.89     5 
 

 tryconnect> 630-iteration DNEB run for minima 5_S and 8_F using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 630 RMS= 0.7511 Dev= 4.54% S= 16.82 time= 6.60
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time=   1.51
 isnewts> transition state is the same as number       31 energy=     -288.3304013823
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     622 steps. Energy=    -291.4769962       time=       0.55
 Minus side of path:                     622 steps. Energy=    -291.4769962       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  3.1466         -288.3304014  3.1466         -291.4769962  22.063   0.041   1.618  48.837
        Known (#15)                                             Known (#15)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     611 steps. Energy=    -291.9598361       time=       0.54
 Minus side of path:                     543 steps. Energy=    -292.7722361       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361  3.2252         -288.7346362  4.0376         -292.7722361  12.646   9.180   6.863  11.511
        Known (#9)                                              Known (#24)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 24 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1020.1    
 decide> The unconnected minima in the chain and their distances are:
    16        6.98     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 16_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.0712 Dev= 3.19% S= 10.23 time= 10.79
 Following    2 images are candidates for TS:    4   18  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=   1.20
 isnewts> transition state is the same as number        3 energy=     -292.8831179588
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       13 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      2 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 24 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1149.2    
 decide> The unconnected minima in the chain and their distances are:
     9        8.31     6 
 

 tryconnect> 665-iteration DNEB run for minima 6_S and 9_F using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 665 RMS= 0.3864 Dev= 3.50% S= 15.19 time= 7.35
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       30 energy=     -288.4606805729
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 34 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     608 steps. Energy=    -291.5044889       time=       0.53
 Minus side of path:                     513 steps. Energy=    -292.8916149       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  3.0438         -288.4606806  4.4309         -292.8916149  17.090  12.994   3.843  20.557
        Known (#17)                                             Known (#23)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 24 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1256.7    
 decide> The unconnected minima in the chain and their distances are:
    14       10.79     6 
 

 tryconnect> 105-iteration DNEB run for minima 6_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4999 Dev= 0.54% S= 11.54 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   1.75

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     485 steps. Energy=    -286.2483639       time=       0.40
 Minus side of path:                     770 steps. Energy=    -289.4342316       time=       0.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.2483639  2.8302         -283.4181802  6.0161         -289.4342316  25.988  25.454   3.664  21.559
        *NEW* (Placed in 25)                                    Known (#14)
 Unconnected minimum 25 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 25 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1316.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.96     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4759 Dev= 0.41% S= 12.85 time= 0.18
 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 36 ...
 Plus  side of path:                     614 steps. Energy=    -293.9068789       time=       0.54
 Minus side of path:                     596 steps. Energy=    -293.9068789       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9068789  7.1976         -286.7092702  7.1976         -293.9068789  24.155   4.817  19.436   4.065
        Known (#6)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -292.7954373 0.13302        -292.6624203 0.30064        -292.9630606   2.902   2.754   2.022  39.068
   7     -292.9630606 0.59701        -292.3660478  1.4219        -293.7879877  18.907  17.904   4.408  17.923
   3     -293.7879877 0.90487        -292.8831180  1.0238        -293.9068789   2.847   2.684  28.436   2.778
  36     -293.9068789  7.1976        -286.7092702  7.1976        -293.9068789  24.155   4.817  19.436   4.065
   2     -293.9068789  3.6733        -290.2336143 0.95403        -291.1876418  10.354   9.925   3.877  20.376

 Number of TS in the path       =      5
 Number of cycles               =     36

 Elapsed time=                               223.09
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            311170 time=         171.24 %= 76.8
 OPTIM> # of energy+gradient+Hessian calls=      2080 time=           2.29 %=  1.0
