
 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 11:36:24 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -297.5163877     RMS force=    0.9999373215E-06
 OPTIM> Final energy  =    -284.1966262     RMS force=    0.8114358453E-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=     4587.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.62     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.7421 Dev= 0.90% S= 19.09 time= 0.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.40

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     446 steps. Energy=    -296.1356096       time=       0.36
 Minus side of path:                     452 steps. Energy=    -296.1763251       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096 0.99453         -295.1410792  1.0352         -296.1763251   2.668   2.504  27.643   2.858
        *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=     7807.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.16     3     3       12.19     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.6372 Dev= 1.15% S= 21.29 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     452 steps. Energy=    -298.2648238       time=       0.37
 Minus side of path:                     523 steps. Energy=    -296.1356096       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2648238  4.9887         -293.2761454  2.8595         -296.1356096  10.574   8.403   5.659  13.959
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4315 Dev= 0.53% S= 13.55 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=   1.85

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     483 steps. Energy=    -297.5163877       time=       0.40
 Minus side of path:                     510 steps. Energy=    -294.3853815       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5163877  5.8190         -291.6974090  2.6880         -294.3853815  12.392  11.447   5.103  15.480
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3394.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.32     5     3        7.71     6 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.8913 Dev= 0.57% S= 15.39 time= 0.38
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   1.80

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     456 steps. Energy=    -289.7491199       time=       0.38
 Minus side of path:                     494 steps. Energy=    -288.2595323       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199  2.4106         -287.3384868 0.92105         -288.2595323   6.943   4.360  12.721   6.210
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     569 steps. Energy=    -290.7273986       time=       0.50
 Minus side of path:                     472 steps. Energy=    -298.0864036       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7273986  3.6540         -287.0733825  11.013         -298.0864036  14.475  10.799   4.936  16.006
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9835 Dev= 2.42% S= 8.45 time= 0.11
 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=   4.51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1909.1    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     7     7        4.94     9    10        8.69     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1827 Dev= 0.07% S= 10.75 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   1.24
 isnewts> transition state is the same as number        4 energy=     -287.3384867502
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     508 steps. Energy=    -288.2595323       time=       0.43
 Minus side of path:                     471 steps. Energy=    -289.7491199       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2595323 0.92105         -287.3384868  2.4106         -289.7491199   6.944   4.361  12.688   6.226
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0579 Dev= 0.04% S= 4.97 time= 0.11
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     470 steps. Energy=    -290.7273986       time=       0.39
 Minus side of path:                     400 steps. Energy=    -289.7491199       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7273986 0.99199         -289.7354136 0.13706E-01     -289.7491199   5.033   4.937   7.853  10.060
        Known (#9)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 3.7184 Dev= 1.81% S= 9.41 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     412 steps. Energy=    -298.0864036       time=       0.33
 Minus side of path:                     506 steps. Energy=    -296.1356096       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0864036  4.7133         -293.3730714  2.7625         -296.1356096   9.796   7.745   7.576  10.427
        Known (#10)                                             Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1981.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.96     8     4        8.72     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4242 Dev= 0.79% S= 11.47 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.24
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9826 Dev= 2.45% S= 9.73 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        1 energy=     -295.1410791988
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     470 steps. Energy=    -296.1356096       time=       0.39
 Minus side of path:                     458 steps. Energy=    -296.1763251       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096 0.99453         -295.1410792  1.0352         -296.1763251   2.672   2.508  27.764   2.845
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2460.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.79     9     5        9.37     6 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.8954 Dev= 0.38% S= 12.27 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.22
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 70-iteration DNEB run for minima 5_U and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.1665 Dev= 1.34% S= 10.04 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.76
 isnewts> transition state is the same as number        2 energy=     -293.2761453559
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     451 steps. Energy=    -298.2648238       time=       0.37
 Minus side of path:                     525 steps. Energy=    -296.1356096       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2648238  4.9887         -293.2761454  2.8595         -296.1356096  10.602   8.446   5.516  14.322
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3183.1    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     7     3        7.71     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 805 RMS= 0.0134 Dev= 4.84% S= 13.76 time= 11.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     478 steps. Energy=    -286.2206742       time=       0.40
 Minus side of path:                     616 steps. Energy=    -290.5464070       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.2206742 0.37926         -285.8414128  4.7050         -290.5464070  10.054   9.482   3.308  23.879
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 3_U and 6_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 595 RMS= 0.1266 Dev= 3.82% S= 10.11 time= 5.98
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     476 steps. Energy=    -296.1356096       time=       0.39
 Minus side of path:                     508 steps. Energy=    -289.1915360       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096  12.673         -283.4623171  5.7292         -289.1915360  11.729   8.326  15.157   5.212
        Known (#3)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     1750.6    
 decide> The unconnected minima in the chain and their distances are:
     2        6.75    11    12       10.41     8    13        6.81     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4043 Dev= 0.96% S= 7.59 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     517 steps. Energy=    -290.6495483       time=       0.44
 Minus side of path:                     439 steps. Energy=    -284.1966262       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6495483  7.3843         -283.2652648 0.93136         -284.1966262   7.879   7.420   2.600  30.388
        *NEW* (Placed in 14)                                    Known (#2)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1502 Dev= 0.03% S= 10.73 time= 0.22
 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

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     509 steps. Energy=    -288.2595323       time=       0.43
 Minus side of path:                     566 steps. Energy=    -290.5464070       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2595323  1.2798         -286.9797435  3.5667         -290.5464070  11.222  10.413   2.941  26.858
        Known (#8)                                              Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3580 Dev= 0.54% S= 7.42 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.42

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     473 steps. Energy=    -294.3853815       time=       0.39
 Minus side of path:                     455 steps. Energy=    -297.0102490       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3853815  1.0587         -293.3266752  3.6836         -297.0102490   6.492   6.273   5.674  13.923
        Known (#6)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     481.84    
 decide> The unconnected minima in the chain and their distances are:
    14        2.50    12    10        7.75    15 
 

 tryconnect> 70-iteration DNEB run for minima 12_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0352 Dev= 0.00% S= 2.51 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=   0.35

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     414 steps. Energy=    -290.5464070       time=       0.33
 Minus side of path:                     423 steps. Energy=    -290.6495483       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5464070 0.80635E-01     -290.4657715 0.18378         -290.6495483   2.514   2.505   6.034  13.092
        Known (#12)                                             Known (#14)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.9881 Dev= 1.85% S= 8.37 time= 0.11
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.38
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     632.42    
 decide> The unconnected minima in the chain and their distances are:
    13        6.81     6 
 

 tryconnect> 525-iteration DNEB run for minima 6_S and 13_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 525 RMS= 0.0266 Dev= 4.68% S= 10.08 time= 4.64
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     508 steps. Energy=    -289.1915360       time=       0.42
 Minus side of path:                     510 steps. Energy=    -293.7259185       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1915360 0.37796         -288.8135737  4.9123         -293.7259185   5.304   4.599  24.018   3.289
        Known (#13)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     119.85    
 decide> The unconnected minima in the chain and their distances are:
    16        4.93     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0947 Dev= 0.74% S= 5.01 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     477 steps. Energy=    -294.3853815       time=       0.40
 Minus side of path:                     454 steps. Energy=    -293.7259185       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3853815 0.66513         -293.7202503 0.56682E-02     -293.7259185   5.007   4.932   8.337   9.476
        Known (#6)                                              Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -297.5163877  5.8190        -291.6974090  2.6880        -294.3853815  12.392  11.447   5.103  15.480
  18     -294.3853815 0.66513        -293.7202503 0.56682E-02    -293.7259185   5.007   4.932   8.337   9.476
  17     -293.7259185  4.9123        -288.8135737 0.37796        -289.1915360   5.304   4.599  24.018   3.289
  12     -289.1915360  5.7292        -283.4623171  12.673        -296.1356096  11.729   8.326  15.157   5.212
   8     -296.1356096  2.7625        -293.3730714  4.7133        -298.0864036   9.796   7.745   7.576  10.427
   5     -298.0864036  11.013        -287.0733825  3.6540        -290.7273986  14.475  10.799   4.936  16.006
   7     -290.7273986 0.99199        -289.7354136 0.13706E-01    -289.7491199   5.033   4.937   7.853  10.060
   4     -289.7491199  2.4106        -287.3384868 0.92105        -288.2595323   6.943   4.360  12.721   6.210
  14     -288.2595323  1.2798        -286.9797435  3.5667        -290.5464070  11.222  10.413   2.941  26.858
  16     -290.5464070 0.80635E-01    -290.4657715 0.18378        -290.6495483   2.514   2.505   6.034  13.092
  13     -290.6495483  7.3843        -283.2652648 0.93136        -284.1966262   7.879   7.420   2.600  30.388

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

 Elapsed time=                                68.35
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             73676 time=          41.73 %= 61.1
 OPTIM> # of energy+gradient+Hessian calls=      1317 time=           1.52 %=  2.2
