
 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)@comp32.ch.
                 Created on  5/28/12 at 12: 2: 7 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=    -291.6371306     RMS force=    0.9655167600E-06
 OPTIM> Final energy  =    -290.5582750     RMS force=    0.7923790745E-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=     7599.8    
 decide> The unconnected minima in the chain and their distances are:
     2       19.66     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4003 Dev= 1.32% S= 23.74 time= 0.47
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     15200.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.66     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= 0.3978 Dev= 4.38% S= 32.49 time= 9.73
 Following    3 images are candidates for TS:    4   12   17  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         87
 Converged to TS (number of iterations):         37
 DNEB run yielded 3 true transition state(s) time=   3.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     646 steps. Energy=    -293.9340462       time=       0.54
 Minus side of path:                     635 steps. Energy=    -290.2491212       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  9.5542         -284.3797964  5.8693         -290.2491212  27.963  23.884   2.130  37.082
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     550 steps. Energy=    -291.0508100       time=       0.42
 Minus side of path:                     585 steps. Energy=    -294.3161561       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0508100  1.2929         -289.7579066  4.5582         -294.3161561  11.645   9.316  10.000   7.900
        *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:                     559 steps. Energy=    -287.8035394       time=       0.44
 Minus side of path:                    1022 steps. Energy=    -293.4723152       time=       1.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8035394  2.3116         -285.4919091  7.9804         -293.4723152  29.333  26.470   2.807  28.141
        *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      3 steps with      3 missing connections, weight=     3253.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.65     7     7       11.37     3     3        9.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3583 Dev= 0.23% S= 9.84 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     532 steps. Energy=    -290.5582750       time=       0.42
 Minus side of path:                     576 steps. Energy=    -290.8309941       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.3346         -288.2236622  2.6073         -290.8309941  11.811   9.456   7.264  10.876
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.4260 Dev= 0.37% S= 13.68 time= 0.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   1.52

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     619 steps. Energy=    -290.5582750       time=       0.51
 Minus side of path:                     643 steps. Energy=    -293.9362025       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  3.6222         -286.9361095  7.0001         -293.9362025  19.305  12.228   2.907  27.180
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6206 Dev= 0.37% S= 10.21 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     512 steps. Energy=    -291.6371306       time=       0.39
 Minus side of path:                     527 steps. Energy=    -291.9949069       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6371306 0.11480         -291.5223275 0.47258         -291.9949069   6.220   5.865  11.413   6.922
        Known (#1)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     935.32    
 decide> The unconnected minima in the chain and their distances are:
    10        7.93     3     3        7.59    11 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.1428 Dev= 2.00% S= 8.80 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     613 steps. Energy=    -295.2805367       time=       0.51
 Minus side of path:                     527 steps. Energy=    -293.9340462       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.796  14.663   4.775  16.544
        *NEW* (Placed in 12)                                    Known (#3)
 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      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8284 Dev= 0.46% S= 8.08 time= 0.07
 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=   7.05
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1646.6    
 decide> The unconnected minima in the chain and their distances are:
     9        9.17    12     3        7.59    11 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.3229 Dev= 1.02% S= 11.64 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.05

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     521 steps. Energy=    -289.8968539       time=       0.40
 Minus side of path:                     508 steps. Energy=    -298.2628286       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8968539 0.24793         -289.6489283  8.6139         -298.2628286   8.269   7.723   9.227   8.562
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 3_U and 11_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 595 RMS= 0.0293 Dev= 12.53% S= 11.55 time= 5.21
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     528 steps. Energy=    -293.9340462       time=       0.41
 Minus side of path:                     499 steps. Energy=    -293.9340462       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.754   4.819  19.466   4.058
        *NEW* (Placed in 15)                                    Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     996.03    
 decide> The unconnected minima in the chain and their distances are:
     9        3.70    13    14        6.31    12    15        8.86    11 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0710 Dev= 0.49% S= 3.72 time= 0.07
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     497 steps. Energy=    -289.8968539       time=       0.38
 Minus side of path:                     543 steps. Energy=    -290.8309941       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8968539 0.14007E-01     -289.8828466 0.94815         -290.8309941   3.833   3.699   1.462  54.034
        Known (#13)                                             Known (#9)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.9666 Dev= 2.06% S= 10.22 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     516 steps. Energy=    -291.0059327       time=       0.40
 Minus side of path:                     499 steps. Energy=    -298.2628286       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  1.9965         -289.0094734  9.2534         -298.2628286   9.740   6.687   6.054  13.049
        *NEW* (Placed in 16)                                    Known (#14)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.6292 Dev= 0.89% S= 10.78 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     534 steps. Energy=    -291.9949069       time=       0.42
 Minus side of path:                     530 steps. Energy=    -293.9340462       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9949069  2.4091         -289.5857748  4.3483         -293.9340462  11.527   8.898   8.202   9.632
        Known (#11)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     343.18    
 decide> The unconnected minima in the chain and their distances are:
    10        7.00    15 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8290 Dev= 1.52% S= 7.27 time= 0.07
 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

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     605 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     514 steps. Energy=    -293.9340462       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.797  14.663   4.781  16.525
        *NEW* (Placed in 17)                                    Known (#15)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     494.16    
 decide> The unconnected minima in the chain and their distances are:
    14        7.91    17 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.1594 Dev= 1.25% S= 12.63 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=   1.01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     527 steps. Energy=    -291.0059327       time=       0.41
 Minus side of path:                     503 steps. Energy=    -298.2628286       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  1.9965         -289.0094734  9.2534         -298.2628286   9.740   6.687   6.054  13.049
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     361.18    
 decide> The unconnected minima in the chain and their distances are:
    16        4.79    18    19        6.31    17 
 

 checkpair> Energies of the minima in the pair    16   18 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6498 Dev= 0.92% S= 7.41 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     540 steps. Energy=    -291.0059327       time=       0.42
 Minus side of path:                     528 steps. Energy=    -290.8207801       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  3.1704         -287.8355174  2.9853         -290.8207801   8.184   6.520   8.614   9.171
        Known (#16)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.9637 Dev= 0.55% S= 10.32 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.92
 isnewts> transition state is the same as number       14 energy=     -289.0094733597
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     524 steps. Energy=    -291.0059327       time=       0.41
 Minus side of path:                     516 steps. Energy=    -298.2628286       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  1.9965         -289.0094734  9.2534         -298.2628286   9.741   6.691   6.053  13.052
        Known (#18)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     501.92    
 decide> The unconnected minima in the chain and their distances are:
    14        6.31    12 
 

 tryconnect> 490-iteration DNEB run for minima 12_S and 14_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 490 RMS= 0.2743 Dev= 4.92% S= 18.09 time= 3.64
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   1.40
 isnewts> transition state is the same as number       11 energy=     -289.0094733597
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     515 steps. Energy=    -291.0059327       time=       0.40
 Minus side of path:                     500 steps. Energy=    -298.2628286       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  1.9965         -289.0094734  9.2534         -298.2628286   9.742   6.691   6.053  13.052
        Known (#16)                                             Known (#14)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     527 steps. Energy=    -298.2628286       time=       0.41
 Minus side of path:                     495 steps. Energy=    -290.8103298       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  8.5990         -289.6637903  1.1465         -290.8103298  11.438   9.719   2.748  28.752
        Known (#14)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     536.46    
 decide> The unconnected minima in the chain and their distances are:
    16        8.13    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3016 Dev= 0.25% S= 8.30 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     532 steps. Energy=    -295.5507221       time=       0.42
 Minus side of path:                     498 steps. Energy=    -298.2628286       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5507221  3.1744         -292.3763145  5.8865         -298.2628286  10.850   6.477   7.734  10.215
        *NEW* (Placed in 22)                                    Known (#14)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     44.923    
 decide> The unconnected minima in the chain and their distances are:
    22        3.55    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1297 Dev= 1.19% S= 3.65 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=   0.52

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     497 steps. Energy=    -295.2805367       time=       0.38
 Minus side of path:                     521 steps. Energy=    -295.5507221       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367 0.82108         -294.4594607  1.0913         -295.5507221   9.555   3.556  17.388   4.543
        Known (#12)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -291.6371306 0.11480        -291.5223275 0.47258        -291.9949069   6.220   5.865  11.413   6.922
  12     -291.9949069  2.4091        -289.5857748  4.3483        -293.9340462  11.527   8.898   8.202   9.632
   9     -293.9340462  5.2174        -288.7166404  5.2174        -293.9340462   8.754   4.819  19.466   4.058
   7     -293.9340462  4.1813        -289.7527459  5.5278        -295.2805367  15.796  14.663   4.775  16.544
  20     -295.2805367 0.82108        -294.4594607  1.0913        -295.5507221   9.555   3.556  17.388   4.543
  19     -295.5507221  3.1744        -292.3763145  5.8865        -298.2628286  10.850   6.477   7.734  10.215
   8     -298.2628286  8.6139        -289.6489283 0.24793        -289.8968539   8.269   7.723   9.227   8.562
  10     -289.8968539 0.14007E-01    -289.8828466 0.94815        -290.8309941   3.833   3.699   1.462  54.034
   4     -290.8309941  2.6073        -288.2236622  2.3346        -290.5582750  11.811   9.456   7.264  10.876

 Number of TS in the path       =      9
 Number of cycles               =     12

 Elapsed time=                                69.27
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             76783 time=          38.15 %= 55.1
 OPTIM> # of energy+gradient+Hessian calls=      1336 time=           1.37 %=  2.0
