
 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: 3:37 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=    -287.4599974     RMS force=    0.8514778919E-06
 OPTIM> Final energy  =    -288.8590457     RMS force=    0.9299205492E-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=     825.66    
 decide> The unconnected minima in the chain and their distances are:
     2        9.38     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 97 RMS= 19.6209 Dev= 40.28% S= 23.48 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     474 steps. Energy=    -290.8421919       time=       0.37
 Minus side of path:                     484 steps. Energy=    -295.3774082       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8421919  3.2670         -287.5752204  7.8022         -295.3774082   9.926   8.379   3.864  20.445
        *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=     1280.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.47     3     3        5.08     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 123 RMS= 21.4578 Dev= 21.79% S= 58.28 time= 0.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     471 steps. Energy=    -294.4001970       time=       0.36
 Minus side of path:                     475 steps. Energy=    -295.3561958       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4001970 0.44836         -293.9518415  1.4044         -295.3561958   4.145   4.017   5.686  13.893
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.8894 Dev= 0.44% S= 5.14 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     485 steps. Energy=    -290.8421919       time=       0.38
 Minus side of path:                     453 steps. Energy=    -287.4599974       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8421919  3.3850         -287.4572119 0.27855E-02     -287.4599974   5.156   5.080   2.657  29.737
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1651.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.38     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 735 RMS= 0.3352 Dev= 5.97% S= 17.67 time= 8.84
 Following    3 images are candidates for TS:    8   14   18  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=   2.28

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     520 steps. Energy=    -295.3774082       time=       0.41
 Minus side of path:                     483 steps. Energy=    -290.8421919       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3774082  6.7126         -288.6648270  2.1774         -290.8421919  12.864   9.363   4.456  17.728
        *NEW* (Placed in 7)                                     Known (#3)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     505 steps. Energy=    -294.5486664       time=       0.41
 Minus side of path:                     497 steps. Energy=    -292.0224053       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5486664  4.5967         -289.9519244  2.0705         -292.0224053  11.047   9.968   4.253  18.574
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     517 steps. Energy=    -293.7003601       time=       0.42
 Minus side of path:                     479 steps. Energy=    -288.8590457       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7003601  7.7850         -285.9153269  2.9437         -288.8590457   7.683   6.880   3.342  23.636
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1381.0    
 decide> The unconnected minima in the chain and their distances are:
    10       11.14     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 130 RMS= 34.1162 Dev= 32.25% S= 47.70 time= 0.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     527 steps. Energy=    -290.3356707       time=       0.44
 Minus side of path:                     510 steps. Energy=    -286.8837714       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3356707  4.9263         -285.4093681  1.4744         -286.8837714   6.419   5.727  11.364   6.952
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1849.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.24    11    11        9.18     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 109 RMS= 15.5716 Dev= 30.47% S= 23.15 time= 0.19
 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 8 ...
 Plus  side of path:                     484 steps. Energy=    -291.2678816       time=       0.39
 Minus side of path:                     480 steps. Energy=    -289.9554460       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2678816  1.3997         -289.8681833 0.87263E-01     -289.9554460   4.069   3.731   3.003  26.311
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5944 Dev= 0.37% S= 9.58 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     565 steps. Energy=    -291.7173474       time=       0.49
 Minus side of path:                     470 steps. Energy=    -287.4599974       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7173474  4.6994         -287.0179599 0.44204         -287.4599974  14.024  11.068   3.652  21.630
        *NEW* (Placed in 15)                                    Known (#1)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     785.39    
 decide> The unconnected minima in the chain and their distances are:
     2        4.34    13    14        7.25    11    11        6.86    15 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1471 Dev= 0.35% S= 4.36 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     472 steps. Energy=    -288.8590457       time=       0.38
 Minus side of path:                     468 steps. Energy=    -291.2678816       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8590457 0.12108         -288.7379659  2.5299         -291.2678816   4.570   4.342   2.324  33.992
        Known (#2)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 102 RMS= 12.3497 Dev= 36.94% S= 11.91 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     528 steps. Energy=    -293.9333040       time=       0.44
 Minus side of path:                     527 steps. Energy=    -290.3356707       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040  7.4328         -286.5004989  3.8352         -290.3356707  13.533   7.590   8.754   9.024
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2090 Dev= 0.99% S= 6.93 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     501 steps. Energy=    -290.3356707       time=       0.41
 Minus side of path:                     479 steps. Energy=    -292.8117171       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3356707 0.63842         -289.6972511  3.1145         -292.8117171   9.807   8.138   3.097  25.505
        Known (#11)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     360.64    
 decide> The unconnected minima in the chain and their distances are:
    14        5.44    17    17        4.79    11    18        4.47    15 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 104 RMS= 5.7792 Dev= 27.01% S= 8.11 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     481 steps. Energy=    -289.9554460       time=       0.39
 Minus side of path:                     508 steps. Energy=    -290.3356707       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9554460 0.54406E-01     -289.9010404 0.43463         -290.3356707   5.656   5.443   7.630  10.354
        Known (#14)                                             Known (#17)
 Unconnected minimum 17 found its way to F set.

 checkpair> Energies of the minima in the pair    11   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6040 Dev= 1.19% S= 7.71 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     465 steps. Energy=    -292.4960392       time=       0.36
 Minus side of path:                     496 steps. Energy=    -290.3356707       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4960392  2.5551         -289.9409788 0.39469         -290.3356707  10.038   9.860   1.728  45.709
        *NEW* (Placed in 19)                                    Known (#17)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 15_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5519 Dev= 0.73% S= 4.48 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     478 steps. Energy=    -291.7173474       time=       0.39
 Minus side of path:                     487 steps. Energy=    -292.8117171       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7173474 0.81473E-01     -291.6358744  1.1758         -292.8117171   5.099   4.472   3.891  20.301
        Known (#15)                                             Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     220.47    
 decide> The unconnected minima in the chain and their distances are:
    17        4.79    11 
 

 checkpair> Energies of the minima in the pair    11   17 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 11_S and 17_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 385 RMS= 0.1063 Dev= 1.73% S= 11.82 time= 2.66
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time=   1.31

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     522 steps. Energy=    -293.9333040       time=       0.43
 Minus side of path:                     517 steps. Energy=    -290.3356707       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040  7.4328         -286.5004989  3.8352         -290.3356707  13.533   7.592   8.706   9.074
        *NEW* (Placed in 20)                                    Known (#11)
 Unconnected minimum 20 found its way to S set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     477 steps. Energy=    -291.8374630       time=       0.37
 Minus side of path:                     474 steps. Energy=    -292.4960392       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8374630  1.3680         -290.4694753  2.0266         -292.4960392   6.621   5.644   7.400  10.676
        *NEW* (Placed in 21)                                    Known (#19)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.22    
 decide> The unconnected minima in the chain and their distances are:
    16        4.79    20 
 

 checkpair> Energies of the minima in the pair    16   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.4361 Dev= 1.09% S= 7.39 time= 0.08
 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=   5.15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     220.44    
 decide> The unconnected minima in the chain and their distances are:
    16        4.79    20 
 

 checkpair> Energies of the minima in the pair    16   20 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 16_F and 20_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 385 RMS= 0.7023 Dev= 5.88% S= 11.71 time= 2.62
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   1.46
 isnewts> transition state is the same as number       17 energy=     -290.4694753482
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     484 steps. Energy=    -293.9333040       time=       0.39
 Minus side of path:                     486 steps. Energy=    -292.4752365       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040  5.9654         -287.9679063  4.5073         -292.4752365  10.846   6.245  11.743   6.727
        Known (#16)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     465 steps. Energy=    -291.8374630       time=       0.36
 Minus side of path:                     469 steps. Energy=    -292.4960392       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8374630  1.3680         -290.4694753  2.0266         -292.4960392   6.621   5.645   7.386  10.696
        Known (#21)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     67.941    
 decide> The unconnected minima in the chain and their distances are:
    22        4.08    20 
 

 tryconnect> 70-iteration DNEB run for minima 20_S and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.1193 Dev= 1.39% S= 4.49 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     471 steps. Energy=    -293.9333040       time=       0.38
 Minus side of path:                     475 steps. Energy=    -292.4752365       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040  3.5236         -290.4097423  2.0655         -292.4752365   4.623   4.084  24.211   3.263
        Known (#20)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -287.4599974 0.44204        -287.0179599  4.6994        -291.7173474  14.024  11.068   3.652  21.630
  15     -291.7173474 0.81473E-01    -291.6358744  1.1758        -292.8117171   5.099   4.472   3.891  20.301
  12     -292.8117171  3.1145        -289.6972511 0.63842        -290.3356707   9.807   8.138   3.097  25.505
  16     -290.3356707  3.8352        -286.5004989  7.4328        -293.9333040  13.533   7.592   8.706   9.074
  20     -293.9333040  3.5236        -290.4097423  2.0655        -292.4752365   4.623   4.084  24.211   3.263
  18     -292.4752365  4.5073        -287.9679063  5.9654        -293.9333040  10.846   6.245  11.743   6.727
  11     -293.9333040  7.4328        -286.5004989  3.8352        -290.3356707  13.533   7.590   8.754   9.024
  13     -290.3356707 0.43463        -289.9010404 0.54406E-01    -289.9554460   5.656   5.443   7.630  10.354
   8     -289.9554460 0.87263E-01    -289.8681833  1.3997        -291.2678816   4.069   3.731   3.003  26.311
  10     -291.2678816  2.5299        -288.7379659 0.12108        -288.8590457   4.570   4.342   2.324  33.992

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

 Elapsed time=                                53.74
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             59469 time=          32.18 %= 59.9
 OPTIM> # of energy+gradient+Hessian calls=       892 time=           1.00 %=  1.9
