
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 12:16:14 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=    -292.0043164     RMS force=    0.9940524128E-06
 OPTIM> Final energy  =    -290.9119713     RMS force=    0.9919190538E-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=     42868.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.00     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 350 RMS= 0.2860 Dev= 2.30% S= 50.05 time= 2.04
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         62
 DNEB run yielded 2 true transition state(s) time=   1.95

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     555 steps. Energy=    -289.2909295       time=       0.44
 Minus side of path:                     647 steps. Energy=    -290.5381935       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  2.3578         -286.9331673  3.6050         -290.5381935  13.998  10.955   5.882  13.431
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     511 steps. Energy=    -290.9119713       time=       0.43
 Minus side of path:                     597 steps. Energy=    -293.9590557       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9119713  5.6572         -285.2547614  8.7043         -293.9590557  13.546  11.253   4.933  16.014
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     28303.    
 decide> The unconnected minima in the chain and their distances are:
     5       29.49     3     4       13.85     1 
 

 tryconnect> 280-iteration DNEB run for minima 3_U and 5_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 0.4850 Dev= 2.06% S= 35.48 time= 1.31
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):        114
 Converged to TS (number of iterations):         81
 DNEB run yielded 2 true transition state(s) time=   3.43

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     940 steps. Energy=    -289.2909295       time=       0.95
 Minus side of path:                     487 steps. Energy=    -284.8772097       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295  4.7753         -284.5156742 0.36154         -284.8772097  29.516  27.407   3.436  22.991
        Known (#3)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     734 steps. Energy=    -294.0852495       time=       0.68
 Minus side of path:                     773 steps. Energy=    -294.0852495       time=       0.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0852495  6.6340         -287.4512616  6.6340         -294.0852495  33.796   4.904  18.305   4.316
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2864 Dev= 0.48% S= 16.55 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     512 steps. Energy=    -289.0233449       time=       0.40
 Minus side of path:                     641 steps. Energy=    -292.6027764       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0233449  2.6012         -286.4221028  6.1807         -292.6027764  12.014  10.166   3.741  21.116
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     2637.3    
 decide> The unconnected minima in the chain and their distances are:
     5        2.68     7     7        9.80     6     4        9.84     9    10        8.98     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1062 Dev= 0.11% S= 2.85 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     479 steps. Energy=    -293.9590557       time=       0.40
 Minus side of path:                     472 steps. Energy=    -294.0852495       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9590557 0.89050         -293.0685513  1.0167         -294.0852495   2.848   2.685  28.691   2.754
        Known (#5)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1556 Dev= 1.17% S= 11.19 time= 0.11
 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 7 ...
 Plus  side of path:                     512 steps. Energy=    -288.7989521       time=       0.43
 Minus side of path:                     527 steps. Energy=    -291.9689031       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7989521  2.2661         -286.5328994  5.4360         -291.9689031  15.695   8.490   2.605  30.325
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3225 Dev= 0.63% S= 10.06 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     510 steps. Energy=    -287.0162422       time=       0.41
 Minus side of path:                     560 steps. Energy=    -289.0233449       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.0162422 0.41605         -286.6001965  2.4231         -289.0233449  12.000  11.121   2.303  34.301
        *NEW* (Placed in 13)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8874 Dev= 0.13% S= 10.86 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     543 steps. Energy=    -292.6027764       time=       0.44
 Minus side of path:                     491 steps. Energy=    -292.0043164       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6027764  1.1621         -291.4406295 0.56369         -292.0043164   8.066   7.647   2.950  26.776
        *NEW* (Placed in 14)                                    Known (#1)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     2742.3    
 decide> The unconnected minima in the chain and their distances are:
     7        6.40    12    12        7.74     6     4        9.84     9    10        4.79    14 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4807 Dev= 0.58% S= 8.64 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     525 steps. Energy=    -289.5177191       time=       0.43
 Minus side of path:                     563 steps. Energy=    -291.9689031       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5177191  1.8481         -287.6695864  4.2993         -291.9689031  12.717  10.806   3.123  25.296
        *NEW* (Placed in 15)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2663 Dev= 0.12% S= 7.97 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number        7 energy=     -286.5328994164
 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:                     528 steps. Energy=    -291.9689031       time=       0.45
 Minus side of path:                     536 steps. Energy=    -288.7989521       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9689031  5.4360         -286.5328994  2.2661         -288.7989521  15.695   8.488   2.620  30.149
        Known (#12)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 770-iteration DNEB run for minima 4_U and 9_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 770 RMS= 0.0690 Dev= 4.90% S= 12.15 time= 9.14
 Following    2 images are candidates for TS:   14   16  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   1.18
 isnewts> transition state is the same as number        5 energy=     -286.4221028451
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     500 steps. Energy=    -290.5381935       time=       0.38
 Minus side of path:                     549 steps. Energy=    -292.6027764       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  1.8026         -288.7355695  3.8672         -292.6027764  13.393  12.727   2.323  34.013
        Known (#4)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     521 steps. Energy=    -289.0233449       time=       0.41
 Minus side of path:                     642 steps. Energy=    -292.6027764       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0233449  2.6012         -286.4221028  6.1807         -292.6027764  12.014  10.167   3.738  21.136
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5601 Dev= 0.40% S= 7.42 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     509 steps. Energy=    -292.6027764       time=       0.40
 Minus side of path:                     500 steps. Energy=    -292.6027764       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6027764  6.2197         -286.3830836  6.2197         -292.6027764   8.640   4.818  19.407   4.071
        Known (#14)                                             Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     998.99    
 decide> The unconnected minima in the chain and their distances are:
     5       10.00     6 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.6346 Dev= 1.35% S= 11.35 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     484 steps. Energy=    -284.8772097       time=       0.39
 Minus side of path:                     495 steps. Energy=    -285.0509281       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.8772097 0.18797         -284.6892373 0.36169         -285.0509281   7.063   6.911   2.190  36.080
        Known (#6)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1160.7    
 decide> The unconnected minima in the chain and their distances are:
     5        6.98    12    11        9.36     6 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6033 Dev= 0.44% S= 9.11 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=   1.01
 isnewts> transition state is the same as number       10 energy=     -287.6695864289
 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:                     492 steps. Energy=    -289.5177191       time=       0.40
 Minus side of path:                     547 steps. Energy=    -291.9689031       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5177191  1.8481         -287.6695864  4.2993         -291.9689031  12.717  10.806   3.122  25.302
        Known (#15)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5625 Dev= 0.23% S= 9.47 time= 0.11
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     467 steps. Energy=    -284.8772097       time=       0.38
 Minus side of path:                     519 steps. Energy=    -288.7989521       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.8772097 0.16193         -284.7152805  4.0837         -288.7989521   9.775   9.366   2.477  31.891
        Known (#6)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     497.14    
 decide> The unconnected minima in the chain and their distances are:
     8        7.92    12 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8016 Dev= 0.81% S= 11.01 time= 0.11
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   7.94
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     525.51    
 decide> The unconnected minima in the chain and their distances are:
     7        6.40    12 
 

 tryconnect> 490-iteration DNEB run for minima 7_F and 12_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 490 RMS= 0.2319 Dev= 7.29% S= 12.40 time= 4.11
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     480 steps. Energy=    -293.8435278       time=       0.40
 Minus side of path:                     487 steps. Energy=    -291.5475368       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8435278  4.2669         -289.5766449  1.9709         -291.5475368  12.994   9.142   3.631  21.756
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     679.49    
 decide> The unconnected minima in the chain and their distances are:
     5        6.98    12 
 

 tryconnect> 560-iteration DNEB run for minima 5_F and 12_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 560 RMS= 0.2539 Dev= 9.20% S= 14.33 time= 5.34
 Following    2 images are candidates for TS:    2   11  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=   1.63
 isnewts> transition state is the same as number        6 energy=     -293.0685513399
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     467 steps. Energy=    -294.0852495       time=       0.38
 Minus side of path:                     484 steps. Energy=    -293.9590557       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0852495  1.0167         -293.0685513 0.89050         -293.9590557   2.848   2.685  28.650   2.757
        Known (#7)                                              Known (#5)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     563 steps. Energy=    -293.8435278       time=       0.49
 Minus side of path:                     723 steps. Energy=    -291.9689031       time=       0.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8435278  7.8504         -285.9931023  5.9758         -291.9689031  20.953  15.409   3.954  19.978
        Known (#17)                                             Known (#12)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     244.84    
 decide> The unconnected minima in the chain and their distances are:
     2        6.26    18 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1956 Dev= 0.06% S= 6.37 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     485 steps. Energy=    -290.9119713       time=       0.41
 Minus side of path:                     480 steps. Energy=    -291.0136190       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9119713 0.90113         -290.0108388  1.0028         -291.0136190   2.883   2.719  28.299   2.792
        Known (#2)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     190.22    
 decide> The unconnected minima in the chain and their distances are:
    19        5.75    18 
 

 tryconnect> 70-iteration DNEB run for minima 18_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1056 Dev= 0.02% S= 5.80 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     490 steps. Energy=    -291.5475368       time=       0.41
 Minus side of path:                     501 steps. Energy=    -291.0136190       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5475368  1.1864         -290.3611302 0.65249         -291.0136190   6.084   5.752   3.987  19.812
        Known (#18)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -292.0043164 0.56369        -291.4406295  1.1621        -292.6027764   8.066   7.647   2.950  26.776
  14     -292.6027764  6.2197        -286.3830836  6.2197        -292.6027764   8.640   4.818  19.407   4.071
  12     -292.6027764  3.8672        -288.7355695  1.8026        -290.5381935  13.393  12.727   2.323  34.013
   1     -290.5381935  3.6050        -286.9331673  2.3578        -289.2909295  13.998  10.955   5.882  13.431
   3     -289.2909295  4.7753        -284.5156742 0.36154        -284.8772097  29.516  27.407   3.436  22.991
  17     -284.8772097 0.16193        -284.7152805  4.0837        -288.7989521   9.775   9.366   2.477  31.891
   7     -288.7989521  2.2661        -286.5328994  5.4360        -291.9689031  15.695   8.490   2.605  30.325
  20     -291.9689031  5.9758        -285.9931023  7.8504        -293.8435278  20.953  15.409   3.954  19.978
  18     -293.8435278  4.2669        -289.5766449  1.9709        -291.5475368  12.994   9.142   3.631  21.756
  22     -291.5475368  1.1864        -290.3611302 0.65249        -291.0136190   6.084   5.752   3.987  19.812
  21     -291.0136190  1.0028        -290.0108388 0.90113        -290.9119713   2.883   2.719  28.299   2.792

 Number of TS in the path       =     11
 Number of cycles               =     11

 Elapsed time=                                73.24
 OPTIM> # of energy calls=                        200 time=           0.11 %=  0.1
 OPTIM> # of energy+gradient calls=             80020 time=          43.05 %= 58.8
 OPTIM> # of energy+gradient+Hessian calls=      1176 time=           1.32 %=  1.8
