
 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)@comp34.ch.
                 Created on  5/28/12 at 11:41: 3 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=    -285.7833124     RMS force=    0.9343957674E-06
 OPTIM> Final energy  =    -293.7879877     RMS force=    0.8478311649E-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=     6548.3    
 decide> The unconnected minima in the chain and their distances are:
     2       18.71     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 175 RMS= 1.0086 Dev= 1.19% S= 19.47 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.14

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     502 steps. Energy=    -293.0797732       time=       0.41
 Minus side of path:                     597 steps. Energy=    -293.7879877       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0797732 0.72018E-01     -293.0077550 0.78023         -293.7879877  10.653  10.186   5.181  15.248
        *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      3 steps with      2 missing connections, weight=     1681.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     4     3       11.63     1 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.9412 Dev= 1.49% S= 7.51 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     491 steps. Energy=    -291.9598361       time=       0.40
 Minus side of path:                     560 steps. Energy=    -291.4769962       time=       0.47

         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   2.580  30.622
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 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      27.85962590    
 Double-ended search iterations= 143 RMS= 8.5895 Dev= 4.35% S= 44.69 time= 0.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     496 steps. Energy=    -285.7833124       time=       0.39
 Minus side of path:                     530 steps. Energy=    -286.2169592       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7833124 0.37203         -285.4112796 0.80568         -286.2169592   7.608   7.202   1.822  43.364
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     704.37    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     4     3        7.85     7 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 4_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 385 RMS= 0.7802 Dev= 13.32% S= 15.72 time= 2.69
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=   1.62

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     504 steps. Energy=    -289.4342316       time=       0.41
 Minus side of path:                     585 steps. Energy=    -293.7879877       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4342316  3.3908         -286.0434043  7.7446         -293.7879877  12.869  11.310   2.973  26.569
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     630 steps. Energy=    -293.7879877       time=       0.56
 Minus side of path:                     508 steps. Energy=    -289.4342316       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877  7.7657         -286.0222525  3.4120         -289.4342316  18.014  12.082   2.720  29.042
        Known (#4)                                              Known (#8)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 111 RMS= 7.9928 Dev= 18.90% S= 12.23 time= 0.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     525 steps. Energy=    -287.4267411       time=       0.42
 Minus side of path:                     559 steps. Energy=    -286.2169592       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.4267411  2.3219         -285.1047978  1.1122         -286.2169592  21.071  18.338   3.602  21.933
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     556.98    
 decide> The unconnected minima in the chain and their distances are:
     8        8.23     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.2269 Dev= 0.83% S= 9.71 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     695 steps. Energy=    -294.0593986       time=       0.62
 Minus side of path:                     764 steps. Energy=    -293.7879877       time=       0.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0593986  13.733         -280.3266071  13.461         -293.7879877  41.732  33.918   2.479  31.873
        *NEW* (Placed in 10)                                    Known (#4)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     685.19    
 decide> The unconnected minima in the chain and their distances are:
     4        6.17     5     6        7.67     7 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.7187 Dev= 0.65% S= 6.45 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number        2 energy=     -290.2866119592
 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:                     576 steps. Energy=    -291.4769962       time=       0.49
 Minus side of path:                     512 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  12.963   2.577  30.662
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 8.4935 Dev= 0.83% S= 7.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.13

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     506 steps. Energy=    -287.1787669       time=       0.40
 Minus side of path:                     724 steps. Energy=    -291.4769962       time=       0.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.1787669 0.10571         -287.0730586  4.4039         -291.4769962   9.654   8.747   2.536  31.156
        *NEW* (Placed in 11)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     677.59    
 decide> The unconnected minima in the chain and their distances are:
     2        7.65     5    11        6.12     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.0304 Dev= 0.93% S= 9.79 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=   0.93

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     554 steps. Energy=    -291.4769962       time=       0.47
 Minus side of path:                     518 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  12.962   2.580  30.618
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 119 RMS= 9.1337 Dev= 41.47% S= 9.05 time= 0.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     722 steps. Energy=    -291.4769962       time=       0.66
 Minus side of path:                     507 steps. Energy=    -286.2169592       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  5.4790         -285.9979648 0.21899         -286.2169592   8.626   7.671   3.073  25.710
        Known (#6)                                              Known (#7)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     344.36    
 decide> The unconnected minima in the chain and their distances are:
     2        6.17    13    12        4.79     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.9369 Dev= 2.28% S= 6.48 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.83
 isnewts> transition state is the same as number       10 energy=     -290.2866119592
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     587 steps. Energy=    -291.4769962       time=       0.50
 Minus side of path:                     503 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  13.707  12.963   2.576  30.669
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     6   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9426 Dev= 0.86% S= 7.20 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=   0.99
 isnewts> transition state is the same as number       10 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     468.70    
 decide> The unconnected minima in the chain and their distances are:
     4        6.17     5 
 

 tryconnect> 490-iteration DNEB run for minima 4_F and 5_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 490 RMS= 1.4710 Dev= 5.25% S= 9.92 time= 4.02
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.62
 isnewts> transition state is the same as number        2 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     503.74    
 decide> The unconnected minima in the chain and their distances are:
     3        7.96     6 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 99 RMS= 9.8709 Dev= 46.09% S= 10.24 time= 0.12
 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=   4.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     558.27    
 decide> The unconnected minima in the chain and their distances are:
     4        7.65    13    13        4.79     5 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.1251 Dev= 0.79% S= 9.77 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=   0.90
 isnewts> transition state is the same as number        2 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS      2

 checkpair> Energies of the minima in the pair     5   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4926 Dev= 1.18% S= 7.48 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=   0.99

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     523 steps. Energy=    -291.4769962       time=       0.43
 Minus side of path:                     512 steps. Energy=    -291.9598361       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962 0.87345         -290.6035439  1.3563         -291.9598361  13.318  12.991   2.649  29.823
        Known (#12)                                             Known (#5)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     468.70    
 decide> The unconnected minima in the chain and their distances are:
     2        6.17    13 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 13_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 490 RMS= 0.0539 Dev= 7.25% S= 10.46 time= 4.01
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number       10 energy=     -290.2866119591
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     597.21    
 decide> The unconnected minima in the chain and their distances are:
     3        8.42    12 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 14.6116 Dev= 47.59% S= 18.21 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        169
 DNEB run yielded 1 true transition state(s) time=   6.00

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     681 steps. Energy=    -292.5811204       time=       0.60
 Minus side of path:                     609 steps. Energy=    -291.5444320       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5811204  8.3984         -284.1827639  7.3617         -291.5444320  30.345  25.086   2.807  28.141
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     611.43    
 decide> The unconnected minima in the chain and their distances are:
     8        8.49    12 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.8480 Dev= 3.47% S= 8.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     538 steps. Energy=    -289.7813545       time=       0.44
 Minus side of path:                     524 steps. Energy=    -289.4342316       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7813545  4.6028         -285.1785151  4.2557         -289.4342316  12.066  10.684   4.059  19.463
        *NEW* (Placed in 16)                                    Known (#8)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     51.414    
 decide> The unconnected minima in the chain and their distances are:
    16        3.72    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6813 Dev= 2.46% S= 3.96 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     512 steps. Energy=    -289.5528948       time=       0.41
 Minus side of path:                     486 steps. Energy=    -289.7813545       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5528948 0.13640         -289.4164923 0.36486         -289.7813545   5.637   5.451   8.260   9.564
        *NEW* (Placed in 17)                                    Known (#16)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     102.83    
 decide> The unconnected minima in the chain and their distances are:
    16        3.72    12 
 

 tryconnect> 280-iteration DNEB run for minima 12_S and 16_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 280 RMS= 0.1448 Dev= 3.72% S= 4.53 time= 1.26
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.96
 isnewts> transition state is the same as number       10 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     154.24    
 decide> The unconnected minima in the chain and their distances are:
    16        3.72    12 
 

 tryconnect> 525-iteration DNEB run for minima 12_S and 16_F using 15 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 525 RMS= 0.1849 Dev= 5.30% S= 5.17 time= 4.43
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.16
 isnewts> transition state is the same as number       10 energy=     -290.2866119592
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     197.68    
 decide> The unconnected minima in the chain and their distances are:
    16        5.83     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.8367 Dev= 1.98% S= 7.14 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.13

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     608 steps. Energy=    -291.9598361       time=       0.53
 Minus side of path:                     507 steps. Energy=    -289.7286701       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361  2.2556         -289.7042368 0.24433E-01     -289.7286701  11.375  11.168   2.232  35.393
        Known (#13)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     52.128    
 decide> The unconnected minima in the chain and their distances are:
    16        3.74    18 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0420 Dev= 0.07% S= 3.74 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     481 steps. Energy=    -289.7813545       time=       0.38
 Minus side of path:                     478 steps. Energy=    -289.7286701       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7813545 0.54560E-01     -289.7267944 0.18757E-02     -289.7286701   3.745   3.736   4.630  17.064
        Known (#16)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -285.7833124 0.37203        -285.4112796 0.80568        -286.2169592   7.608   7.202   1.822  43.364
  11     -286.2169592 0.21899        -285.9979648  5.4790        -291.4769962   8.626   7.671   3.073  25.710
   2     -291.4769962  1.1904        -290.2866120  1.6732        -291.9598361  13.706  12.962   2.580  30.622
  13     -291.9598361  1.3563        -290.6035439 0.87345        -291.4769962  13.318  12.991   2.649  29.823
  10     -291.4769962  1.1904        -290.2866120  1.6732        -291.9598361  13.706  12.962   2.580  30.618
  17     -291.9598361  2.2556        -289.7042368 0.24433E-01    -289.7286701  11.375  11.168   2.232  35.393
  18     -289.7286701 0.18757E-02    -289.7267944 0.54560E-01    -289.7813545   3.745   3.736   4.630  17.064
  15     -289.7813545  4.6028        -285.1785151  4.2557        -289.4342316  12.066  10.684   4.059  19.463
   4     -289.4342316  3.3908        -286.0434043  7.7446        -293.7879877  12.869  11.310   2.973  26.569

 Number of TS in the path       =      9
 Number of cycles               =     18

 Elapsed time=                                68.37
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             69121 time=          37.53 %= 54.9
 OPTIM> # of energy+gradient+Hessian calls=      1414 time=           1.56 %=  2.3
