
 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 12: 8:51 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=    -293.8499467     RMS force=    0.8807595559E-06
 OPTIM> Final energy  =    -295.5273670     RMS force=    0.7897842151E-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=     2444.6    
 decide> The unconnected minima in the chain and their distances are:
     2       13.47     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 155 RMS= 33.6314 Dev= 19.21% S= 85.22 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        239
 DNEB run yielded 1 true transition state(s) time=   4.63

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     524 steps. Energy=    -297.3472331       time=       0.42
 Minus side of path:                     495 steps. Energy=    -296.9769519       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3472331 0.50138         -296.8458503 0.13110         -296.9769519   7.018   2.472  22.028   3.586
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     3946.9    
 decide> The unconnected minima in the chain and their distances are:
     2        7.61     4     4       15.19     1 
 

 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= 0.6853 Dev= 1.43% S= 7.91 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=   2.52

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     507 steps. Energy=    -291.7730567       time=       0.39
 Minus side of path:                     670 steps. Energy=    -295.5273670       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7730567 0.12962         -291.6434406  3.8839         -295.5273670  14.566  13.279   3.709  21.299
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 25.2873 Dev= 13.17% S= 77.49 time= 0.31
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3759.3    
 decide> The unconnected minima in the chain and their distances are:
     5       15.55     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 140 RMS= 2.2608 Dev= 3.81% S= 18.43 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.25

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     537 steps. Energy=    -293.9148780       time=       0.42
 Minus side of path:                     528 steps. Energy=    -300.0589952       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9148780  2.2555         -291.6593424  8.3997         -300.0589952  13.469  11.823   4.102  19.259
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     1947.3    
 decide> The unconnected minima in the chain and their distances are:
     2        8.31     3     3        8.66     7     6        8.98     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.0321 Dev= 2.45% S= 8.67 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     559 steps. Energy=    -295.5273670       time=       0.45
 Minus side of path:                     548 steps. Energy=    -296.9769519       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5273670  2.0339         -293.4934470  3.4835         -296.9769519  10.494   7.616   6.435  12.277
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 84 RMS= 22.2244 Dev= 34.61% S= 34.02 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        212
 DNEB run yielded 1 true transition state(s) time=   4.16

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1378 steps. Energy=    -297.5100786       time=       2.55
 Minus side of path:                     713 steps. Energy=    -293.1463711       time=       0.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5100786  11.443         -286.0665990  7.0798         -293.1463711  55.989  36.923   1.962  40.256
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 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      8.227024748    
 Double-ended search iterations= 70 RMS= 0.6504 Dev= 2.00% S= 9.38 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.04

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     556 steps. Energy=    -293.8499467       time=       0.44
 Minus side of path:                     458 steps. Energy=    -292.1362322       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8499467  1.7154         -292.1345326 0.16996E-02     -292.1362322  10.344  10.282   2.700  29.261
        Known (#1)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2038.4    
 decide> The unconnected minima in the chain and their distances are:
     4        9.11     7     6       10.87    10 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 118 RMS= 16.2434 Dev= 25.03% S= 22.75 time= 0.13
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     620 steps. Energy=    -297.5100786       time=       0.51
 Minus side of path:                     528 steps. Energy=    -295.5273670       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5100786  6.4553         -291.0547408  4.4726         -295.5273670  22.049  21.332   2.389  33.069
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_U and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.9193 Dev= 1.39% S= 10.99 time= 0.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     495 steps. Energy=    -293.4365098       time=       0.39
 Minus side of path:                     517 steps. Energy=    -292.1362322       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4365098  1.6920         -291.7444696 0.39176         -292.1362322   4.537   3.786   6.539  12.081
        *NEW* (Placed in 11)                                    Known (#10)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2231.4    
 decide> The unconnected minima in the chain and their distances are:
     3        8.66     7     6        9.77    11 
 

 tryconnect> 665-iteration DNEB run for minima 3_F and 7_U using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 665 RMS= 3.5985 Dev= 2.08% S= 13.11 time= 6.83
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     548 steps. Energy=    -296.9769519       time=       0.44
 Minus side of path:                     562 steps. Energy=    -295.5273670       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9769519  3.4835         -293.4934470  2.0339         -295.5273670  10.494   7.616   6.430  12.286
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 70 RMS= 0.7144 Dev= 3.69% S= 9.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     514 steps. Energy=    -293.4365098       time=       0.41
 Minus side of path:                     534 steps. Energy=    -293.9148780       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4365098 0.45578         -292.9807251 0.93415         -293.9148780  10.427   9.772   2.092  37.765
        Known (#11)                                             Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     576.05    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79    12    12        7.75     7 
 

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9194 Dev= 0.48% S= 7.51 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number        9 energy=     -293.4934470283
 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:                     541 steps. Energy=    -296.9769519       time=       0.44
 Minus side of path:                     575 steps. Energy=    -295.5273670       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9769519  3.4835         -293.4934470  2.0339         -295.5273670  10.494   7.617   6.412  12.321
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 113 RMS= 22.0978 Dev= 48.19% S= 15.51 time= 0.13
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.61
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1041.9    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    13    12        7.75     7 
 

 checkpair> Energies of the minima in the pair     2   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.1289 Dev= 1.01% S= 7.49 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=   0.79
 isnewts> transition state is the same as number        4 energy=     -293.4934470283
 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:                     534 steps. Energy=    -296.9769519       time=       0.43
 Minus side of path:                     571 steps. Energy=    -295.5273670       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9769519  3.4835         -293.4934470  2.0339         -295.5273670  10.494   7.616   6.429  12.289
        Known (#4)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 595-iteration DNEB run for minima 7_S and 12_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      697.3792467    
 Double-ended search iterations= 595 RMS= 1.6578 Dev= 0.43% S= 8.35 time= 5.49
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     522 steps. Energy=    -297.4645652       time=       0.41
 Minus side of path:                     502 steps. Energy=    -300.0589952       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4645652  3.5921         -293.8724328  6.1866         -300.0589952  10.845   6.687   4.397  17.966
        *NEW* (Placed in 14)                                    Known (#7)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     454.99    
 decide> The unconnected minima in the chain and their distances are:
     3        7.69    14 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 102 RMS= 15.0288 Dev= 48.59% S= 17.73 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        165
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     521 steps. Energy=    -294.7694525       time=       0.41
 Minus side of path:                     525 steps. Energy=    -295.0437506       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.7694525  2.3426         -292.4268088  2.6169         -295.0437506  16.116  14.896   5.271  14.986
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     489.78    
 decide> The unconnected minima in the chain and their distances are:
     3        5.39    12    12        6.93    14 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.6649 Dev= 1.20% S= 7.72 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.83
 isnewts> transition state is the same as number        4 energy=     -293.4934470283
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 70-iteration DNEB run for minima 12_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 113 RMS= 11.3743 Dev= 38.55% S= 13.02 time= 0.13
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     472 steps. Energy=    -296.7762081       time=       0.36
 Minus side of path:                     492 steps. Energy=    -296.9769519       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.7762081 0.19051         -296.5856941 0.39126         -296.9769519   6.431   6.178   7.451  10.602
        *NEW* (Placed in 17)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     235.18    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79    12    17        2.45    14 
 

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_F and 12_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 385 RMS= 0.0410 Dev= 5.21% S= 16.38 time= 2.47
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=   1.36

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     527 steps. Energy=    -295.5273670       time=       0.42
 Minus side of path:                     591 steps. Energy=    -296.9769519       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5273670  2.0309         -293.4964868  3.4805         -296.9769519  13.854   8.897  10.918   7.236
        Known (#13)                                             Known (#4)
 Unconnected minimum 13 found its way to F set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     452 steps. Energy=    -293.6265095       time=       0.34
 Minus side of path:                     571 steps. Energy=    -295.5273670       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6265095 0.22957E-01     -293.6035523  1.9238         -295.5273670  10.249  10.066   2.418  32.672
        *NEW* (Placed in 18)                                    Known (#13)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5708 Dev= 0.48% S= 2.53 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     472 steps. Energy=    -296.7762081       time=       0.36
 Minus side of path:                     512 steps. Energy=    -297.4645652       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.7762081 0.86099E-01     -296.6901088 0.77446         -297.4645652   6.755   2.450  22.988   3.437
        Known (#17)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -293.8499467  1.7154        -292.1345326 0.16996E-02    -292.1362322  10.344  10.282   2.700  29.261
   8     -292.1362322 0.39176        -291.7444696  1.6920        -293.4365098   4.537   3.786   6.539  12.081
  10     -293.4365098 0.45578        -292.9807251 0.93415        -293.9148780  10.427   9.772   2.092  37.765
   3     -293.9148780  2.2555        -291.6593424  8.3997        -300.0589952  13.469  11.823   4.102  19.259
  13     -300.0589952  6.1866        -293.8724328  3.5921        -297.4645652  10.845   6.687   4.397  17.966
  18     -297.4645652 0.77446        -296.6901088 0.86099E-01    -296.7762081   6.755   2.450  22.988   3.437
  15     -296.7762081 0.19051        -296.5856941 0.39126        -296.9769519   6.431   6.178   7.451  10.602
   9     -296.9769519  3.4835        -293.4934470  2.0339        -295.5273670  10.494   7.616   6.430  12.286
  16     -295.5273670  2.0309        -293.4964868  3.4805        -296.9769519  13.854   8.897  10.918   7.236
   4     -296.9769519  3.4835        -293.4934470  2.0339        -295.5273670  10.494   7.616   6.435  12.277

 Number of TS in the path       =     10
 Number of cycles               =     11

 Elapsed time=                                71.65
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             68648 time=          34.96 %= 48.8
 OPTIM> # of energy+gradient+Hessian calls=      1834 time=           1.96 %=  2.7
