
 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 11:56:51 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.7813238     RMS force=    0.8436273478E-06
 OPTIM> Final energy  =    -291.0773929     RMS force=    0.9188460338E-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=     5648.4    
 decide> The unconnected minima in the chain and their distances are:
     2       17.81     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.5410 Dev= 1.06% S= 21.50 time= 0.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   1.55

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     536 steps. Energy=    -286.6669664       time=       0.42
 Minus side of path:                     547 steps. Energy=    -286.7682045       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.6669664 0.70722         -285.9597466 0.80846         -286.7682045   5.960   5.235   9.042   8.737
        *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      1 steps with      1 missing connections, weight=     11297.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.81     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.2093 Dev= 6.20% S= 36.78 time= 9.92
 Following    4 images are candidates for TS:    9   17   19   23  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         18
 DNEB run yielded 4 true transition state(s) time=   3.50

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     491 steps. Energy=    -286.3998681       time=       0.39
 Minus side of path:                     587 steps. Energy=    -294.4042368       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3998681 0.16971         -286.2301608  8.1741         -294.4042368   8.878   8.579   4.101  19.264
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     512 steps. Energy=    -296.6134741       time=       0.40
 Minus side of path:                     487 steps. Energy=    -291.6433655       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.6134741  5.5518         -291.0616805 0.58168         -291.6433655  13.209  12.723   2.341  33.744
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     501 steps. Energy=    -292.1587645       time=       0.40
 Minus side of path:                     511 steps. Energy=    -292.0073299       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1587645  3.3886         -288.7701251  3.2372         -292.0073299   8.268   6.300   9.922   7.963
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     477 steps. Energy=    -292.0867878       time=       0.37
 Minus side of path:                     645 steps. Energy=    -293.1799478       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.5104         -290.5763690  2.6036         -293.1799478  20.211  18.347   3.736  21.146
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     5543.8    
 decide> The unconnected minima in the chain and their distances are:
     2       13.62     5     5       14.45     1 
 

 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= 0.8064 Dev= 1.05% S= 17.15 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   1.66

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     506 steps. Energy=    -293.1799478       time=       0.41
 Minus side of path:                     507 steps. Energy=    -293.1799478       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1799478  5.4979         -287.6820496  5.4979         -293.1799478  10.874   4.839  19.093   4.138
        *NEW* (Placed in 13)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.3131 Dev= 0.50% S= 15.29 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     523 steps. Energy=    -289.2624370       time=       0.41
 Minus side of path:                     526 steps. Energy=    -288.4718788       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2624370  4.6755         -284.5869698  3.8849         -288.4718788   7.525   6.085  12.029   6.567
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      4 missing connections, weight=     6408.2    
 decide> The unconnected minima in the chain and their distances are:
     2        5.63    11    11       14.70     5     5       14.29    14    14        5.09     1 
 

 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= 0.1500 Dev= 0.05% S= 5.66 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.57
 isnewts> transition state is the same as number        5 energy=     -290.5763689587
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     478 steps. Energy=    -292.0867878       time=       0.37
 Minus side of path:                     631 steps. Energy=    -293.1799478       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.5104         -290.5763690  2.6036         -293.1799478  20.212  18.349   3.735  21.152
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 5_U and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6275 Dev= 0.81% S= 17.57 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   1.43

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     476 steps. Energy=    -293.8772446       time=       0.38
 Minus side of path:                     460 steps. Energy=    -291.5460497       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8772446  5.3219         -288.5553645  2.9907         -291.5460497   7.116   6.281   5.454  14.485
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 5_U and 14_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.2015 Dev= 0.31% S= 15.07 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.73
 isnewts> transition state is the same as number        7 energy=     -284.5869697834
 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:                     517 steps. Energy=    -288.4718788       time=       0.40
 Minus side of path:                     531 steps. Energy=    -289.2624370       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.4718788  3.8849         -284.5869698  4.6755         -289.2624370   7.534   6.096  11.603   6.809
        Known (#15)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0740 Dev= 0.34% S= 5.16 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     526 steps. Energy=    -290.7813238       time=       0.42
 Minus side of path:                     517 steps. Energy=    -289.2624370       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7813238  1.7589         -289.0223898 0.24005         -289.2624370   5.336   5.090  12.333   6.406
        Known (#1)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     6147.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.47    16    16       11.68     5     5       14.50    15 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4048 Dev= 1.21% S= 12.85 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.15

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     479 steps. Energy=    -293.8772446       time=       0.38
 Minus side of path:                     517 steps. Energy=    -292.0224053       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8772446  2.5445         -291.3327533 0.68965         -292.0224053  13.366   9.605   3.160  24.998
        Known (#16)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6175 Dev= 0.60% S= 13.83 time= 0.18
 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=   4.42

 tryconnect> 140-iteration DNEB run for minima 5_U and 15_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4838 Dev= 0.33% S= 14.89 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     581 steps. Energy=    -288.4718788       time=       0.48
 Minus side of path:                     504 steps. Energy=    -286.3998681       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.4718788  2.6638         -285.8080595 0.59181         -286.3998681  14.935  14.508   2.388  33.079
        Known (#15)                                             Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2378.1    
 decide> The unconnected minima in the chain and their distances are:
     2        5.63    11    12        5.18    18    16       12.35     6 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 11_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 420 RMS= 0.0147 Dev= 6.23% S= 7.53 time= 2.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.47
 isnewts> transition state is the same as number        5 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 70-iteration DNEB run for minima 12_U and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 0.8551 Dev= 3.13% S= 5.77 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   1.86

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     445 steps. Energy=    -291.0773929       time=       0.34
 Minus side of path:                     556 steps. Energy=    -293.1799478       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0773929 0.61653E-02     -291.0712275  2.1087         -293.1799478  16.204  15.955   4.393  17.983
        Known (#2)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_S and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5126 Dev= 0.23% S= 15.99 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     503 steps. Energy=    -294.4042368       time=       0.41
 Minus side of path:                     505 steps. Energy=    -294.4042368       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4042368  9.4025         -285.0017492  9.4025         -294.4042368  14.652   4.818  19.416   4.069
        Known (#6)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1760.6    
 decide> The unconnected minima in the chain and their distances are:
    12        5.18    18    16       11.40    19 
 

 tryconnect> 385-iteration DNEB run for minima 12_F and 18_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 385 RMS= 3.3143 Dev= 2.86% S= 10.47 time= 2.42
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     494 steps. Energy=    -291.4141419       time=       0.41
 Minus side of path:                     543 steps. Energy=    -292.0224053       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4141419  4.4560         -286.9581804  5.0642         -292.0224053  14.083   9.856   2.593  30.462
        *NEW* (Placed in 20)                                    Known (#18)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 16_U and 19_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4210 Dev= 0.28% S= 13.75 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     468 steps. Energy=    -293.8772446       time=       0.37
 Minus side of path:                     578 steps. Energy=    -294.4042368       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8772446  1.4884         -292.3888162  2.0154         -294.4042368  13.521  11.465  11.175   7.070
        Known (#16)                                             Known (#19)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     349.75    
 decide> The unconnected minima in the chain and their distances are:
    13        7.05    18 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.0741 Dev= 1.88% S= 9.15 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     522 steps. Energy=    -292.0224053       time=       0.43
 Minus side of path:                     505 steps. Energy=    -292.0224053       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0224053  5.2752         -286.7472213  5.2752         -292.0224053  10.805   4.851  18.969   4.165
        *NEW* (Placed in 21)                                    Known (#18)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     139.19    
 decide> The unconnected minima in the chain and their distances are:
    13        5.18    21 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 0.8913 Dev= 3.08% S= 5.75 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   1.82

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     470 steps. Energy=    -291.0773929       time=       0.36
 Minus side of path:                     551 steps. Energy=    -293.1799478       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0773929 0.61653E-02     -291.0712275  2.1087         -293.1799478  16.203  15.954   4.397  17.968
        *NEW* (Placed in 22)                                    Known (#13)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     278.38    
 decide> The unconnected minima in the chain and their distances are:
    13        5.18    21 
 

 tryconnect> 385-iteration DNEB run for minima 13_F and 21_S using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 385 RMS= 0.2863 Dev= 2.82% S= 9.16 time= 2.42
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     536 steps. Energy=    -292.0224053       time=       0.45
 Minus side of path:                     494 steps. Energy=    -291.4141419       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0224053  5.0642         -286.9581804  4.4560         -291.4141419  14.083   9.856   2.593  30.462
        Known (#21)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     349.75    
 decide> The unconnected minima in the chain and their distances are:
    12        7.05    21 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 2.7644 Dev= 2.81% S= 9.45 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=  23.58
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     417.57    
 decide> The unconnected minima in the chain and their distances are:
    13        5.18    21 
 

 tryconnect> 770-iteration DNEB run for minima 13_F and 21_S using 22 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 770 RMS= 0.1250 Dev= 6.20% S= 14.75 time= 9.69
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number       20 energy=     -286.9581803774
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     557 steps. Energy=    -292.0224053       time=       0.48
 Minus side of path:                     510 steps. Energy=    -291.4141419       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0224053  5.0642         -286.9581804  4.4560         -291.4141419  14.083   9.855   2.593  30.469
        Known (#21)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     417.57    
 decide> The unconnected minima in the chain and their distances are:
    12        5.18    18 
 

 tryconnect> 770-iteration DNEB run for minima 12_F and 18_S using 22 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 770 RMS= 0.2008 Dev= 4.93% S= 14.09 time= 9.70
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number       16 energy=     -286.9581803774
 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:                     506 steps. Energy=    -291.4141419       time=       0.43
 Minus side of path:                     552 steps. Energy=    -292.0224053       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4141419  4.4560         -286.9581804  5.0642         -292.0224053  14.083   9.856   2.594  30.458
        Known (#20)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     669.59    
 decide> The unconnected minima in the chain and their distances are:
    13        8.75    23 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3355 Dev= 0.14% S= 8.88 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     443 steps. Energy=    -291.4141419       time=       0.36
 Minus side of path:                     536 steps. Energy=    -293.1799478       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4141419 0.42621E-01     -291.3715214  1.8084         -293.1799478   9.181   8.750   2.837  27.849
        Known (#23)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -290.7813238  1.7589        -289.0223898 0.24005        -289.2624370   5.336   5.090  12.333   6.406
   7     -289.2624370  4.6755        -284.5869698  3.8849        -288.4718788   7.525   6.085  12.029   6.567
  13     -288.4718788  2.6638        -285.8080595 0.59181        -286.3998681  14.935  14.508   2.388  33.079
   2     -286.3998681 0.16971        -286.2301608  8.1741        -294.4042368   8.878   8.579   4.101  19.264
  15     -294.4042368  9.4025        -285.0017492  9.4025        -294.4042368  14.652   4.818  19.416   4.069
  17     -294.4042368  2.0154        -292.3888162  1.4884        -293.8772446  13.521  11.465  11.175   7.070
  12     -293.8772446  2.5445        -291.3327533 0.68965        -292.0224053  13.366   9.605   3.160  24.998
  18     -292.0224053  5.2752        -286.7472213  5.2752        -292.0224053  10.805   4.851  18.969   4.165
  20     -292.0224053  5.0642        -286.9581804  4.4560        -291.4141419  14.083   9.856   2.593  30.462
  23     -291.4141419 0.42621E-01    -291.3715214  1.8084        -293.1799478   9.181   8.750   2.837  27.849
   6     -293.1799478  5.4979        -287.6820496  5.4979        -293.1799478  10.874   4.839  19.093   4.138
  14     -293.1799478  2.1087        -291.0712275 0.61653E-02    -291.0773929  16.204  15.955   4.393  17.983

 Number of TS in the path       =     12
 Number of cycles               =     14

 Elapsed time=                               112.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            115826 time=          61.98 %= 55.3
 OPTIM> # of energy+gradient+Hessian calls=      1482 time=           1.66 %=  1.5
