
 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)@comp35.ch.
                 Created on  5/28/12 at 12: 7:40 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=    -293.4804553     RMS force=    0.8685186689E-06
 OPTIM> Final energy  =    -290.8309941     RMS force=    0.9926336652E-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=     2621.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.79     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 140 RMS= 2.4777 Dev= 2.01% S= 17.63 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     692 steps. Energy=    -290.7156690       time=       0.60
 Minus side of path:                     550 steps. Energy=    -289.1575692       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7156690  4.3704         -286.3453169  2.8123         -289.1575692  13.235   9.060   7.435  10.625
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1970.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.24     3     4        9.65     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.7235 Dev= 1.42% S= 10.98 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     673 steps. Energy=    -290.7103035       time=       0.58
 Minus side of path:                     535 steps. Energy=    -288.8126540       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7103035  2.0868         -288.6234811 0.18917         -288.8126540   8.657   7.635   8.392   9.414
        *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 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.0666 Dev= 1.38% S= 11.45 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     535 steps. Energy=    -290.4294499       time=       0.42
 Minus side of path:                     513 steps. Energy=    -291.0216467       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4294499  1.6824         -288.7470986  2.2745         -291.0216467   8.231   5.582  13.271   5.953
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     2695.4    
 decide> The unconnected minima in the chain and their distances are:
     2        4.71     6     5        9.01     7     7        4.03     3     4        9.65     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2561 Dev= 0.59% S= 4.73 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     518 steps. Energy=    -290.8309941       time=       0.40
 Minus side of path:                     524 steps. Energy=    -288.8126540       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8309941  2.1816         -288.6493474 0.16331         -288.8126540   5.374   4.711   6.478  12.196
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 124 RMS= 18.3765 Dev= 50.49% S= 16.49 time= 0.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.28

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     507 steps. Energy=    -290.7156690       time=       0.39
 Minus side of path:                     509 steps. Energy=    -291.1163635       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7156690 0.78587E-01     -290.6370819 0.47928         -291.1163635   5.511   5.304   7.582  10.419
        Known (#3)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0578 Dev= 0.37% S= 4.04 time= 0.08
 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:                     502 steps. Energy=    -290.4294499       time=       0.39
 Minus side of path:                     506 steps. Energy=    -290.7156690       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4294499 0.30437         -290.1250816 0.59059         -290.7156690   4.197   4.030   3.130  25.243
        Known (#7)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 770-iteration DNEB run for minima 1_S and 4_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 770 RMS= 0.4717 Dev= 4.35% S= 14.85 time= 9.23
 Following    3 images are candidates for TS:    5   12   17  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         40
 DNEB run yielded 3 true transition state(s) time=   2.53
 isnewts> transition state is the same as number        3 energy=     -288.7470985714
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     613 steps. Energy=    -293.2528373       time=       0.51
 Minus side of path:                     560 steps. Energy=    -293.5018926       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2528373  2.4327         -290.8201104  2.6818         -293.5018926  13.699  10.413   7.301  10.820
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     589 steps. Energy=    -290.5582750       time=       0.48
 Minus side of path:                     643 steps. Energy=    -290.7156690       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.8760         -287.6822552  3.0334         -290.7156690  11.918   6.425   8.142   9.703
        *NEW* (Placed in 12)                                    Known (#3)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     532 steps. Energy=    -290.4294499       time=       0.42
 Minus side of path:                     523 steps. Energy=    -291.0216467       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4294499  1.6824         -288.7470986  2.2745         -291.0216467   8.231   5.582  13.265   5.955
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1767.4    
 decide> The unconnected minima in the chain and their distances are:
     2        8.57    10    11       10.44     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 79 RMS= 4.4920 Dev= 6.84% S= 10.72 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     532 steps. Energy=    -293.2528373       time=       0.42
 Minus side of path:                     500 steps. Energy=    -293.4804553       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2528373 0.47820         -292.7746415 0.70581         -293.4804553  11.596  11.194   1.898  41.633
        Known (#10)                                             Known (#1)
 Unconnected minimum 10 found its way to S set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 2.4260 Dev= 3.97% S= 11.49 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number        7 energy=     -290.8201104082
 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:                     622 steps. Energy=    -293.2528373       time=       0.52
 Minus side of path:                     566 steps. Energy=    -293.5018926       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2528373  2.4327         -290.8201104  2.6818         -293.5018926  13.697  10.407   7.355  10.742
        Known (#10)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     779.83    
 decide> The unconnected minima in the chain and their distances are:
     5        7.49     9    12        7.11    11 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.5533 Dev= 0.64% S= 7.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     578 steps. Energy=    -290.7103035       time=       0.47
 Minus side of path:                     518 steps. Energy=    -291.1163635       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7103035  2.5652         -288.1451001  2.9713         -291.1163635  11.991   8.729   8.002   9.873
        *NEW* (Placed in 13)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 1.8670 Dev= 2.55% S= 7.75 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.20

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     557 steps. Energy=    -293.5018926       time=       0.45
 Minus side of path:                     485 steps. Energy=    -292.2468093       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5018926  1.3054         -292.1964799 0.50329E-01     -292.2468093  11.021  10.887   2.575  30.680
        Known (#11)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     502.36    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80    13     3        7.32    11 
 

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

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.1467 Dev= 1.20% S= 7.66 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     507 steps. Energy=    -291.1163635       time=       0.39
 Minus side of path:                     583 steps. Energy=    -290.7103035       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1163635  3.9747         -287.1416546  3.5686         -290.7103035  10.220   7.501   5.145  15.353
        *NEW* (Placed in 15)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.7264 Dev= 0.78% S= 7.84 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=   4.36
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     644.51    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80    13     7        7.51    11 
 

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

 tryconnect> 385-iteration DNEB run for minima 5_F and 13_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 385 RMS= 0.0860 Dev= 5.99% S= 12.68 time= 2.44
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number       14 energy=     -287.1416545699
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     588 steps. Energy=    -290.7103035       time=       0.48
 Minus side of path:                     523 steps. Energy=    -291.1163635       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7103035  3.5686         -287.1416546  3.9747         -291.1163635  10.220   7.501   5.150  15.338
        Known (#13)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.0460 Dev= 0.84% S= 7.98 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     520 steps. Energy=    -293.5018926       time=       0.41
 Minus side of path:                     503 steps. Energy=    -290.7183726       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5018926  2.9418         -290.5601287 0.15824         -290.7183726   5.502   3.757   8.909   8.868
        Known (#11)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     621.68    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80    13     7        6.62    16 
 

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

 tryconnect> 700-iteration DNEB run for minima 5_F and 13_U using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 700 RMS= 0.2170 Dev= 2.87% S= 12.92 time= 7.51
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.73
 isnewts> transition state is the same as number       14 energy=     -287.1416545699
 tryconnect> Will not repeat search for TS      1 same as TS     14

 tryconnect> 70-iteration DNEB run for minima 7_U and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5710 Dev= 0.89% S= 7.12 time= 0.08
 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 17 ...
 Plus  side of path:                     540 steps. Energy=    -290.7183726       time=       0.43
 Minus side of path:                     522 steps. Energy=    -290.4294499       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7183726  4.8423         -285.8760360  4.5534         -290.4294499   8.419   6.633  13.503   5.851
        Known (#16)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     592.20    
 decide> The unconnected minima in the chain and their distances are:
     2        8.40    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.7081 Dev= 0.76% S= 8.69 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     496 steps. Energy=    -289.1965480       time=       0.39
 Minus side of path:                     554 steps. Energy=    -290.5582750       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1965480 0.13441E-01     -289.1831073  1.3752         -290.5582750   8.478   8.458   2.227  35.467
        *NEW* (Placed in 17)                                    Known (#12)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     652.68    
 decide> The unconnected minima in the chain and their distances are:
     5        8.67    15 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.7552 Dev= 2.93% S= 10.66 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=   0.72
 isnewts> transition state is the same as number       14 energy=     -287.1416545699
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     732.45    
 decide> The unconnected minima in the chain and their distances are:
     6        9.01    13 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 73 RMS= 23.6582 Dev= 34.26% S= 47.76 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number        2 energy=     -288.6234810623
 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:                     666 steps. Energy=    -290.7103035       time=       0.57
 Minus side of path:                     529 steps. Energy=    -288.8126540       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7103035  2.0868         -288.6234811 0.18917         -288.8126540   8.656   7.634   8.380   9.427
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     758.39    
 decide> The unconnected minima in the chain and their distances are:
     6        9.12     7 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.4231 Dev= 2.80% S= 9.90 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number        6 energy=     -290.1250816427
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     516 steps. Energy=    -290.4294499       time=       0.40
 Minus side of path:                     516 steps. Energy=    -290.7156690       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4294499 0.30437         -290.1250816 0.59059         -290.7156690   4.197   4.030   3.129  25.247
        Known (#7)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     805.43    
 decide> The unconnected minima in the chain and their distances are:
     6        9.30     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.8021 Dev= 1.54% S= 9.96 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        2 energy=     -288.6234810623
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     823.99    
 decide> The unconnected minima in the chain and their distances are:
     6        9.38    12 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.8368 Dev= 0.38% S= 9.65 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     494 steps. Energy=    -289.2173307       time=       0.38
 Minus side of path:                     538 steps. Energy=    -290.5582750       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2173307 0.10558         -289.1117535  1.4465         -290.5582750   5.523   4.216   6.817  11.589
        *NEW* (Placed in 18)                                    Known (#12)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     542.63    
 decide> The unconnected minima in the chain and their distances are:
     6        8.16    18 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.7869 Dev= 1.36% S= 8.48 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number       21 energy=     -289.1117535054
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     515 steps. Energy=    -289.2173307       time=       0.40
 Minus side of path:                     536 steps. Energy=    -290.5582750       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2173307 0.10558         -289.1117535  1.4465         -290.5582750   5.524   4.217   6.859  11.517
        Known (#18)                                             Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     814.07    
 decide> The unconnected minima in the chain and their distances are:
     2        9.34    18 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5938 Dev= 0.86% S= 9.59 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number       21 energy=     -289.1117535055
 tryconnect> Will not repeat search for TS      1 same as TS     21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     842.04    
 decide> The unconnected minima in the chain and their distances are:
     5        7.49     9 
 

 tryconnect> 595-iteration DNEB run for minima 5_F and 9_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 595 RMS= 0.1025 Dev= 2.57% S= 9.32 time= 5.34
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     520 steps. Energy=    -291.1163635       time=       0.41
 Minus side of path:                     579 steps. Energy=    -290.7103035       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1163635  3.9747         -287.1416546  3.5686         -290.7103035  10.220   7.502   5.143  15.360
        Known (#9)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -293.4804553 0.70581        -292.7746415 0.47820        -293.2528373  11.596  11.194   1.898  41.633
   7     -293.2528373  2.4327        -290.8201104  2.6818        -293.5018926  13.699  10.413   7.301  10.820
  16     -293.5018926  2.9418        -290.5601287 0.15824        -290.7183726   5.502   3.757   8.909   8.868
  17     -290.7183726  4.8423        -285.8760360  4.5534        -290.4294499   8.419   6.633  13.503   5.851
   6     -290.4294499 0.30437        -290.1250816 0.59059        -290.7156690   4.197   4.030   3.130  25.243
   5     -290.7156690 0.78587E-01    -290.6370819 0.47928        -291.1163635   5.511   5.304   7.582  10.419
  23     -291.1163635  3.9747        -287.1416546  3.5686        -290.7103035  10.220   7.502   5.143  15.360
   2     -290.7103035  2.0868        -288.6234811 0.18917        -288.8126540   8.657   7.635   8.392   9.414
   4     -288.8126540 0.16331        -288.6493474  2.1816        -290.8309941   5.374   4.711   6.478  12.196

 Number of TS in the path       =      9
 Number of cycles               =     17

 Elapsed time=                                75.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             91803 time=          46.31 %= 61.6
 OPTIM> # of energy+gradient+Hessian calls=      1268 time=           1.31 %=  1.7
