
 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 12:14: 0 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -288.0992341     RMS force=    0.8674304212E-06
 OPTIM> Final energy  =    -289.2850897     RMS force=    0.8888630436E-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=     725.77    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.8018 Dev= 2.36% S= 10.94 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     541 steps. Energy=    -288.0992341       time=       0.46
 Minus side of path:                     496 steps. Energy=    -289.4238327       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.470   7.869   6.733  11.733
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1451.5    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 700 RMS= 0.3041 Dev= 12.94% S= 20.21 time= 8.22
 Following    3 images are candidates for TS:    5    8   14  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         52
 DNEB run yielded 3 true transition state(s) time=   2.74

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     448 steps. Energy=    -297.8897632       time=       0.37
 Minus side of path:                     414 steps. Energy=    -301.8294941       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8897632  5.2510         -292.6387443  9.1907         -301.8294941   9.571   8.244  11.023   7.167
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     563 steps. Energy=    -289.2850897       time=       0.48
 Minus side of path:                     592 steps. Energy=    -301.8294941       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897  2.1460         -287.1391137  14.690         -301.8294941  15.577  11.727   4.155  19.013
        *NEW* (Placed in 6)                                     Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     490 steps. Energy=    -291.0412270       time=       0.40
 Minus side of path:                     504 steps. Energy=    -289.4636869       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.4130         -286.6281907  2.8355         -289.4636869   7.091   6.737   5.338  14.799
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     549.30    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     6     6        7.60     1 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6741 Dev= 0.23% S= 7.43 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     513 steps. Energy=    -291.0412270       time=       0.43
 Minus side of path:                     517 steps. Energy=    -291.0115445       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  2.4023         -288.6389635  2.3726         -291.0115445  10.946   7.367  11.311   6.985
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8783 Dev= 0.35% S= 8.38 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   0.99
 isnewts> transition state is the same as number        3 energy=     -287.1391136740
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     578 steps. Energy=    -289.2850897       time=       0.50
 Minus side of path:                     617 steps. Energy=    -301.8294941       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897  2.1460         -287.1391137  14.690         -301.8294941  15.622  11.802   3.967  19.912
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      3 missing connections, weight=     822.90    
 decide> The unconnected minima in the chain and their distances are:
     2        4.30     7     7        4.79     9     9        8.59     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3307 Dev= 0.94% S= 4.65 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     513 steps. Energy=    -291.0115445       time=       0.43
 Minus side of path:                     538 steps. Energy=    -289.2850897       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  3.6238         -287.3877097  1.8974         -289.2850897   8.401   7.414   6.931  11.399
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 checkpair> Energies of the minima in the pair     7    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1178 Dev= 0.77% S= 7.41 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     519 steps. Energy=    -291.0115445       time=       0.43
 Minus side of path:                     499 steps. Energy=    -291.0412270       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  4.0417         -286.9698393  4.0714         -291.0412270   7.263   5.871   7.907   9.992
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9398 Dev= 0.23% S= 9.41 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     499 steps. Energy=    -291.0412270       time=       0.41
 Minus side of path:                     518 steps. Energy=    -289.4636869       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.4130         -286.6281907  2.8355         -289.4636869   7.091   6.737   5.339  14.797
        Known (#9)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     521.25    
 decide> The unconnected minima in the chain and their distances are:
    11        8.05     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0281 Dev= 0.43% S= 8.84 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     538 steps. Energy=    -291.0115445       time=       0.45
 Minus side of path:                     492 steps. Energy=    -293.3877298       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.3337         -288.6778713  4.7099         -293.3877298   9.800   7.545   7.179  11.004
        Known (#11)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     749.16    
 decide> The unconnected minima in the chain and their distances are:
    13        9.08     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4607 Dev= 0.37% S= 9.90 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number       10 energy=     -288.6778712980
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     546 steps. Energy=    -291.0115445       time=       0.46
 Minus side of path:                     514 steps. Energy=    -293.3877298       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.3337         -288.6778713  4.7099         -293.3877298   9.797   7.539   7.249  10.898
        Known (#11)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     783.26    
 decide> The unconnected minima in the chain and their distances are:
    12        9.22     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4587 Dev= 0.41% S= 9.94 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     470 steps. Energy=    -291.6256272       time=       0.38
 Minus side of path:                     508 steps. Energy=    -289.3476273       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6256272  4.4124         -287.2132486  2.1344         -289.3476273   7.441   6.900   3.040  25.990
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     551.91    
 decide> The unconnected minima in the chain and their distances are:
    12        5.39    15    15        7.34     1 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8008 Dev= 0.02% S= 5.42 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     508 steps. Energy=    -289.4636869       time=       0.42
 Minus side of path:                     453 steps. Energy=    -289.3476273       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869 0.11981         -289.3438742 0.37531E-02     -289.3476273   5.438   5.391   4.932  16.019
        Known (#12)                                             Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5608 Dev= 0.85% S= 8.04 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     513 steps. Energy=    -289.4636869       time=       0.43
 Minus side of path:                     489 steps. Energy=    -289.2850897       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869  1.1441         -288.3195936 0.96550         -289.2850897   4.780   4.451   6.824  11.577
        Known (#12)                                             Known (#6)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     790.49    
 decide> The unconnected minima in the chain and their distances are:
    15        7.34     1 
 

 tryconnect> 560-iteration DNEB run for minima 1_S and 15_F using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 560 RMS= 2.3070 Dev= 8.61% S= 13.32 time= 5.33
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     496 steps. Energy=    -288.6268076       time=       0.42
 Minus side of path:                     508 steps. Energy=    -291.6256272       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6268076  5.2944         -283.3324240  8.2932         -291.6256272  10.455   9.300   9.651   8.186
        *NEW* (Placed in 16)                                    Known (#14)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     375.14    
 decide> The unconnected minima in the chain and their distances are:
    16        7.21     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.7563 Dev= 0.25% S= 7.59 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     494 steps. Energy=    -292.9909246       time=       0.41
 Minus side of path:                     486 steps. Energy=    -288.6490634       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  4.5009         -288.4900242 0.15904         -288.6490634   7.339   6.935   3.555  22.225
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     561.37    
 decide> The unconnected minima in the chain and their distances are:
    14        7.21    18    18        5.71     1 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6807 Dev= 0.59% S= 7.89 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number       12 energy=     -287.2132486158
 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:                     499 steps. Energy=    -291.6256272       time=       0.41
 Minus side of path:                     508 steps. Energy=    -289.3476273       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6256272  4.4124         -287.2132486  2.1344         -289.3476273   7.441   6.900   3.043  25.965
        Known (#14)                                             Known (#15)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1158 Dev= 0.21% S= 5.79 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     506 steps. Energy=    -288.0992341       time=       0.42
 Minus side of path:                     534 steps. Energy=    -288.6490634       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341 0.80788         -287.2913534  1.3577         -288.6490634   6.655   5.713   4.233  18.663
        Known (#1)                                              Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     384.74    
 decide> The unconnected minima in the chain and their distances are:
    14        7.27    17 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4214 Dev= 0.58% S= 7.90 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     480 steps. Energy=    -287.9897434       time=       0.39
 Minus side of path:                     489 steps. Energy=    -291.6256272       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.9897434 0.68132         -287.3084253  4.3172         -291.6256272  10.057   8.578   2.556  30.910
        *NEW* (Placed in 19)                                    Known (#14)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     385.25    
 decide> The unconnected minima in the chain and their distances are:
    16        7.28    18 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6591 Dev= 0.09% S= 7.55 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.00
 isnewts> transition state is the same as number       16 energy=     -288.4900241954
 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:                     492 steps. Energy=    -292.9909246       time=       0.40
 Minus side of path:                     500 steps. Energy=    -288.6490634       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  4.5009         -288.4900242 0.15904         -288.6490634   7.339   6.935   3.530  22.377
        Known (#17)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     414.20    
 decide> The unconnected minima in the chain and their distances are:
    15        7.45    18 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4975 Dev= 0.47% S= 8.14 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number       12 energy=     -287.2132486158
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     430.30    
 decide> The unconnected minima in the chain and their distances are:
    12        7.55    18 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.5264 Dev= 0.91% S= 8.45 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       12 energy=     -287.2132486158
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     634.26    
 decide> The unconnected minima in the chain and their distances are:
    16        8.59    17 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.6827 Dev= 0.37% S= 8.77 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     477 steps. Energy=    -292.9909246       time=       0.38
 Minus side of path:                     455 steps. Energy=    -288.6268076       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  4.5160         -288.4749498 0.15186         -288.6268076   8.816   8.593   3.931  20.097
        Known (#17)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  18     -288.0992341 0.80788        -287.2913534  1.3577        -288.6490634   6.655   5.713   4.233  18.663
  16     -288.6490634 0.15904        -288.4900242  4.5009        -292.9909246   7.339   6.935   3.555  22.225
  21     -292.9909246  4.5160        -288.4749498 0.15186        -288.6268076   8.816   8.593   3.931  20.097
  15     -288.6268076  5.2944        -283.3324240  8.2932        -291.6256272  10.455   9.300   9.651   8.186
  12     -291.6256272  4.4124        -287.2132486  2.1344        -289.3476273   7.441   6.900   3.040  25.990
  13     -289.3476273 0.37531E-02    -289.3438742 0.11981        -289.4636869   5.438   5.391   4.932  16.019
   9     -289.4636869  2.8355        -286.6281907  4.4130        -291.0412270   7.091   6.737   5.339  14.797
   5     -291.0412270  2.4023        -288.6389635  2.3726        -291.0115445  10.946   7.367  11.311   6.985
   7     -291.0115445  3.6238        -287.3877097  1.8974        -289.2850897   8.401   7.414   6.931  11.399

 Number of TS in the path       =      9
 Number of cycles               =     16

 Elapsed time=                                54.32
 OPTIM> # of energy calls=                        148 time=           0.08 %=  0.2
 OPTIM> # of energy+gradient calls=             59722 time=          33.32 %= 61.3
 OPTIM> # of energy+gradient+Hessian calls=       847 time=           0.92 %=  1.7
