
 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 11:30:51 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      2.203594749    
 Double-ended search iterations= 175 RMS= 0.4374 Dev= 0.85% S= 22.29 time= 0.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     534 steps. Energy=    -290.7813238       time=       0.42
 Minus side of path:                     558 steps. Energy=    -288.2746819       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7813238  6.7687         -284.0126381  4.2620         -288.2746819  12.278   6.938  13.391   5.900
        *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=     5219.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.22     3     3        4.79     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= 0.4750 Dev= 0.81% S= 20.48 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   1.60

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     523 steps. Energy=    -286.6669664       time=       0.40
 Minus side of path:                     528 steps. Energy=    -286.7682045       time=       0.41

         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   9.040   8.739
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.8443 Dev= 3.20% S= 7.17 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=   0.63

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     532 steps. Energy=    -290.7813238       time=       0.42
 Minus side of path:                     534 steps. Energy=    -290.7813238       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7813238  4.9354         -285.8459007  4.9354         -290.7813238   8.199   4.918  18.045   4.378
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5479.0    
 decide> The unconnected minima in the chain and their distances are:
     2       17.63     4 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.4213 Dev= 1.02% S= 21.25 time= 0.48
 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=   6.10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     10219.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.22     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1768 Dev= 4.78% S= 27.70 time= 9.90
 Following    3 images are candidates for TS:    7   11   18  
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         19
 DNEB run yielded 3 true transition state(s) time=   3.05
 isnewts> transition state is the same as number        1 energy=     -284.0126381039
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     454 steps. Energy=    -292.0867878       time=       0.35
 Minus side of path:                     464 steps. Energy=    -290.5536229       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.6605         -290.4262477 0.12738         -290.5536229   3.619   3.557   5.247  15.056
        *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:                     455 steps. Energy=    -286.7883388       time=       0.35
 Minus side of path:                     506 steps. Energy=    -286.8896106       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.7883388 0.34106E-02     -286.7849282 0.10468         -286.8896106   1.248   1.232  25.129   3.144
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     562 steps. Energy=    -288.2746819       time=       0.47
 Minus side of path:                     527 steps. Energy=    -290.7813238       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2746819  4.2620         -284.0126381  6.7687         -290.7813238  12.276   6.936  13.339   5.922
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6676.9    
 decide> The unconnected minima in the chain and their distances are:
     2        5.63     7     8       18.66     4 
 

 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= 0.0876 Dev= 0.09% S= 5.67 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     653 steps. Energy=    -293.1799478       time=       0.57
 Minus side of path:                     462 steps. Energy=    -292.0867878       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1799478  2.6036         -290.5763690  1.5104         -292.0867878  20.207  18.341   3.750  21.068
        *NEW* (Placed in 11)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 4.2616 Dev= 0.77% S= 22.19 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   1.93

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     517 steps. Energy=    -287.1911790       time=       0.40
 Minus side of path:                     518 steps. Energy=    -287.2600615       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.1911790 0.80530         -286.3858760 0.87419         -287.2600615   5.804   5.240   8.722   9.058
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6600.4    
 decide> The unconnected minima in the chain and their distances are:
     2       18.51    13    12        6.36     4 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4788 Dev= 1.45% S= 21.40 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.96
 isnewts> transition state is the same as number        4 energy=     -290.4262476729
 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:                     486 steps. Energy=    -292.0867878       time=       0.38
 Minus side of path:                     486 steps. Energy=    -290.5536229       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.6605         -290.4262477 0.12738         -290.5536229   3.619   3.557   5.272  14.985
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1549 Dev= 0.15% S= 6.51 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     516 steps. Energy=    -288.5672088       time=       0.40
 Minus side of path:                     506 steps. Energy=    -287.1911790       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5672088  1.4885         -287.0787060 0.11247         -287.1911790   4.396   4.141   4.088  19.326
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     6786.4    
 decide> The unconnected minima in the chain and their distances are:
     2        6.58     8     8       18.66     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2883 Dev= 0.14% S= 6.66 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.57
 isnewts> transition state is the same as number        7 energy=     -290.5763689587
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     479 steps. Energy=    -292.0867878       time=       0.37
 Minus side of path:                     647 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  20.210  18.347   3.741  21.120
        Known (#7)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 2.0347 Dev= 0.89% S= 22.25 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.41

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     531 steps. Energy=    -286.7255407       time=       0.42
 Minus side of path:                     522 steps. Energy=    -286.6022912       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.7255407 0.96634         -285.7592049 0.84309         -286.6022912   5.883   5.409   8.880   8.897
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     5077.8    
 decide> The unconnected minima in the chain and their distances are:
     2       17.12    16    15        4.00     4 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 16_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2389 Dev= 1.02% S= 19.82 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.02
 isnewts> transition state is the same as number        4 energy=     -290.4262476729
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 70-iteration DNEB run for minima 4_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1725 Dev= 0.05% S= 4.06 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     516 steps. Energy=    -288.2746819       time=       0.40
 Minus side of path:                     501 steps. Energy=    -286.7255407       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2746819  1.5993         -286.6753627 0.50178E-01     -286.7255407   4.251   3.997   4.042  19.545
        Known (#4)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     5479.8    
 decide> The unconnected minima in the chain and their distances are:
     2        5.63     7     8       17.24    16 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 7_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 420 RMS= 0.0143 Dev= 4.88% S= 7.52 time= 2.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.52
 isnewts> transition state is the same as number        7 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 175-iteration DNEB run for minima 8_U and 16_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2842 Dev= 1.03% S= 20.48 time= 0.47
 Following    2 images are candidates for TS:    2    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.37

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     710 steps. Energy=    -291.8374630       time=       0.63
 Minus side of path:                     489 steps. Energy=    -290.5373372       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8374630  1.4396         -290.3978879 0.13945         -290.5373372  10.925  10.401   3.075  25.689
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     3796.9    
 decide> The unconnected minima in the chain and their distances are:
     2        5.63     7     8       11.01    18    18       12.44    16 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0269 Dev= 5.86% S= 7.55 time= 10.07
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.48
 isnewts> transition state is the same as number        7 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 105-iteration DNEB run for minima 8_U and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4037 Dev= 0.25% S= 12.10 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     506 steps. Energy=    -290.7525454       time=       0.40
 Minus side of path:                     494 steps. Energy=    -290.7395150       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7525454 0.10234         -290.6502006 0.89314E-01     -290.7395150   1.856   1.806  12.952   6.100
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 16_S and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2610 Dev= 0.18% S= 12.95 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   1.52
 isnewts> transition state is the same as number       14 energy=     -290.3978878998
 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:                     710 steps. Energy=    -291.8374630       time=       0.65
 Minus side of path:                     509 steps. Energy=    -290.5373372       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8374630  1.4396         -290.3978879 0.13945         -290.5373372  10.925  10.401   3.079  25.656
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     4084.0    
 decide> The unconnected minima in the chain and their distances are:
     2        6.58     8     8       10.61    20    19       13.24    16 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 8_U using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 525 RMS= 0.0250 Dev= 4.22% S= 9.63 time= 4.27
 Following    2 images are candidates for TS:    3   15  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   0.91
 isnewts> transition state is the same as number        7 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number        4 energy=     -290.4262476729
 tryconnect> Will not repeat search for TS      2 same as TS      4

 tryconnect> 105-iteration DNEB run for minima 8_U and 20_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4911 Dev= 0.79% S= 11.80 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number       15 energy=     -290.6502006089
 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:                     484 steps. Energy=    -290.7525454       time=       0.38
 Minus side of path:                     513 steps. Energy=    -290.7395150       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7525454 0.10234         -290.6502006 0.89314E-01     -290.7395150   1.856   1.806  12.948   6.102
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 16_S and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2357 Dev= 0.16% S= 13.67 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   1.52
 isnewts> transition state is the same as number       14 energy=     -290.3978878998
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     4652.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.75    17    17       13.71    16 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4102 Dev= 0.57% S= 14.08 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   1.64

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     550 steps. Energy=    -293.5949396       time=       0.45
 Minus side of path:                     520 steps. Energy=    -291.9898299       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5949396  3.5371         -290.0578714  1.9320         -291.9898299  22.260  21.375   2.092  37.756
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 16_S and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2787 Dev= 0.16% S= 14.23 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     522 steps. Energy=    -291.8374630       time=       0.41
 Minus side of path:                     528 steps. Energy=    -286.6022912       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8374630  5.5286         -286.3088298 0.29346         -286.6022912  14.214  13.715   2.015  39.205
        Known (#17)                                             Known (#16)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2174.5    
 decide> The unconnected minima in the chain and their distances are:
     2        6.58     8     8       10.80    19    19        3.97    18 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 8_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0112 Dev= 5.56% S= 10.98 time= 10.06
 Following    2 images are candidates for TS:    4   23  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   0.90
 isnewts> transition state is the same as number        7 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number        4 energy=     -290.4262476729
 tryconnect> Will not repeat search for TS      2 same as TS      4

 tryconnect> 105-iteration DNEB run for minima 8_U and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3407 Dev= 0.53% S= 11.88 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.79
 isnewts> transition state is the same as number       15 energy=     -290.6502006089
 tryconnect> Will not repeat search for TS      1 same as TS     15

 tryconnect> 70-iteration DNEB run for minima 18_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0481 Dev= 0.03% S= 3.98 time= 0.08
 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 20 ...
 Plus  side of path:                     515 steps. Energy=    -290.7525454       time=       0.41
 Minus side of path:                     499 steps. Energy=    -290.5373372       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7525454 0.28879         -290.4637573 0.73580E-01     -290.5373372   4.294   3.967   1.870  42.236
        Known (#19)                                             Known (#18)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2610.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.11    21    21        9.41    17 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 21_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.6933 Dev= 0.89% S= 13.45 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     488 steps. Energy=    -293.8772446       time=       0.39
 Minus side of path:                     456 steps. Energy=    -293.9333040       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8772446  1.2351         -292.6421088  1.2912         -293.9333040   5.504   5.315   3.213  24.584
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 17_S and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.2100 Dev= 0.20% S= 9.53 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     456 steps. Energy=    -291.5027408       time=       0.35
 Minus side of path:                     479 steps. Energy=    -291.8374630       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5027408 0.69986E-01     -291.4327551 0.40471         -291.8374630   5.636   5.496   7.964   9.920
        *NEW* (Placed in 25)                                    Known (#17)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 25 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2101.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.47    23    24        8.40    17 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5353 Dev= 0.68% S= 12.87 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.29

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     507 steps. Energy=    -291.7406459       time=       0.41
 Minus side of path:                     521 steps. Energy=    -293.7003601       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7406459 0.54701         -291.1936392  2.5067         -293.7003601  12.714   9.724   3.056  25.855
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 17_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2328 Dev= 0.10% S= 8.46 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     474 steps. Energy=    -293.9333040       time=       0.38
 Minus side of path:                     470 steps. Energy=    -291.8374630       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040  2.8024         -291.1309254 0.70654         -291.8374630   8.877   8.403   2.267  34.853
        Known (#24)                                             Known (#17)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 27 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1756.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.65    27    27        5.59    23 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 27_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3329 Dev= 0.97% S= 13.16 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     520 steps. Energy=    -292.0224053       time=       0.43
 Minus side of path:                     488 steps. Energy=    -293.8772446       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0224053 0.68965         -291.3327533  2.5445         -293.8772446  13.366   9.605   3.161  24.990
        *NEW* (Placed in 28)                                    Known (#23)
 Unconnected minimum 28 found its way to S set.

 tryconnect> 70-iteration DNEB run for minima 23_S and 27_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4911 Dev= 0.08% S= 5.71 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     446 steps. Energy=    -293.7003601       time=       0.35
 Minus side of path:                     467 steps. Energy=    -293.8772446       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7003601 0.15135         -293.5490138 0.32823         -293.8772446   5.787   5.596   7.940   9.950
        Known (#27)                                             Known (#23)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 28 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1953.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.50    24 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 24_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3859 Dev= 0.69% S= 13.76 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.90
 isnewts> transition state is the same as number       21 energy=     -292.6421088138
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     483 steps. Energy=    -293.9333040       time=       0.39
 Minus side of path:                     473 steps. Energy=    -293.8772446       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040  1.2912         -292.6421088  1.2351         -293.8772446   5.505   5.315   3.221  24.526
        Known (#24)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 28 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2229.6    
 decide> The unconnected minima in the chain and their distances are:
     2       13.06    25 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 25_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8861 Dev= 0.83% S= 14.51 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   1.79
 isnewts> transition state is the same as number       18 energy=     -290.0578714379
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     553 steps. Energy=    -293.5949396       time=       0.46
 Minus side of path:                     523 steps. Energy=    -291.9898299       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5949396  3.5371         -290.0578714  1.9320         -291.9898299  22.259  21.374   2.092  37.757
        Known (#21)                                             Known (#22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 28 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3016.1    
 decide> The unconnected minima in the chain and their distances are:
     2       11.47    23 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 23_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.1165 Dev= 5.37% S= 18.25 time= 10.37
 Following    2 images are candidates for TS:    3   11  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=   1.50

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     493 steps. Energy=    -293.2135762       time=       0.40
 Minus side of path:                     485 steps. Energy=    -293.1799478       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762 0.56768         -292.6459004 0.53405         -293.1799478   3.302   3.081   2.028  38.958
        *NEW* (Placed in 29)                                    Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     699 steps. Energy=    -293.2135762       time=       0.63
 Minus side of path:                     523 steps. Energy=    -293.8772446       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762  12.243         -280.9707359  12.907         -293.8772446  22.568  10.652   3.678  21.479
        Known (#29)                                             Known (#23)
 Unconnected minimum 29 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 29 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3053.4    
 decide> The unconnected minima in the chain and their distances are:
     2       14.51    20 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 20_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4323 Dev= 1.68% S= 16.36 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number       20 energy=     -290.4637572676
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     487 steps. Energy=    -290.5373372       time=       0.37
 Minus side of path:                     514 steps. Energy=    -290.7525454       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5373372 0.73580E-01     -290.4637573 0.28879         -290.7525454   4.294   3.967   1.870  42.238
        Known (#18)                                             Known (#19)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 29 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3102.7    
 decide> The unconnected minima in the chain and their distances are:
     2       14.59    19 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 19_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5471 Dev= 0.59% S= 16.35 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.87
 isnewts> transition state is the same as number       15 energy=     -290.6502006089
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 29 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3120.8    
 decide> The unconnected minima in the chain and their distances are:
     2       14.61    18 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 18_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3777 Dev= 1.31% S= 16.27 time= 0.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   0.97
 isnewts> transition state is the same as number       20 energy=     -290.4637572676
 tryconnect> Will not repeat search for TS      1 same as TS     20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 29 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3162.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.65    27 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 27_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 805 RMS= 0.6231 Dev= 2.15% S= 15.33 time= 10.30
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.68
 isnewts> transition state is the same as number       30 energy=     -280.9707359214
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     704 steps. Energy=    -293.2135762       time=       0.65
 Minus side of path:                     531 steps. Energy=    -293.8772446       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762  12.243         -280.9707359  12.907         -293.8772446  22.576  10.655   3.520  22.440
        Known (#29)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 29 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3555.6    
 decide> The unconnected minima in the chain and their distances are:
     2       15.26    26 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 26_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.6867 Dev= 1.32% S= 17.70 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     496 steps. Energy=    -292.0224053       time=       0.40
 Minus side of path:                     462 steps. Energy=    -291.7406459       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0224053 0.36880         -291.6536031 0.87043E-01     -291.7406459   5.695   5.537   8.243   9.584
        Known (#28)                                             Known (#26)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 29 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3573.5    
 decide> The unconnected minima in the chain and their distances are:
     2       15.29    28 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 28_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 1.2771 Dev= 1.50% S= 17.90 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.98
 isnewts> transition state is the same as number       25 energy=     -291.3327533226
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 34 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     490 steps. Energy=    -293.8772446       time=       0.39
 Minus side of path:                     522 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  13.368   9.610   3.134  25.211
        Known (#23)                                             Known (#28)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 29 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     3693.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.11    21    21        5.20    27 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 21_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1847 Dev= 2.74% S= 15.88 time= 10.22
 Following    2 images are candidates for TS:    3    9  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.24
 isnewts> transition state is the same as number        7 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS      7

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     499 steps. Energy=    -292.0867878       time=       0.40
 Minus side of path:                     564 steps. Energy=    -293.9333040       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  10.321         -281.7658518  12.167         -293.9333040  14.259  11.840  10.588   7.461
        Known (#7)                                              Known (#24)
 Alternative path found between members of the S set.

 tryconnect> 70-iteration DNEB run for minima 21_U and 27_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0820 Dev= 0.03% S= 5.23 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=   0.49

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     483 steps. Energy=    -293.7003601       time=       0.39
 Minus side of path:                     467 steps. Energy=    -293.5949396       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7003601  1.2655         -292.4348206  1.1601         -293.5949396   5.408   5.198   3.287  24.032
        Known (#27)                                             Known (#21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 29 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3907.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.50    24 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 24_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0861 Dev= 5.02% S= 21.56 time= 10.42
 Following    2 images are candidates for TS:    2   11  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.06
 isnewts> transition state is the same as number        7 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number       35 energy=     -281.7658518354
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     562 steps. Energy=    -293.9333040       time=       0.47
 Minus side of path:                     499 steps. Energy=    -292.0867878       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040  12.167         -281.7658518  10.321         -292.0867878  14.278  11.841  10.786   7.325
        Known (#24)                                             Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 29 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3961.2    
 decide> The unconnected minima in the chain and their distances are:
     2       15.82    29 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 29_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1706 Dev= 0.07% S= 16.58 time= 0.32
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       29 energy=     -292.6459004491
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 38 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     500 steps. Energy=    -293.2135762       time=       0.41
 Minus side of path:                     482 steps. Energy=    -293.1799478       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762 0.56768         -292.6459004 0.53405         -293.1799478   3.302   3.081   2.027  38.980
        Known (#29)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 29 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     4029.7    
 decide> The unconnected minima in the chain and their distances are:
     2       15.91    11 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 11_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1723 Dev= 0.09% S= 16.71 time= 0.32
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     475 steps. Energy=    -291.0773929       time=       0.37
 Minus side of path:                     543 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  16.204  15.955   4.394  17.979
        Known (#2)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -290.7813238  4.9354        -285.8459007  4.9354        -290.7813238   8.199   4.918  18.045   4.378
   1     -290.7813238  6.7687        -284.0126381  4.2620        -288.2746819  12.278   6.938  13.391   5.900
  13     -288.2746819  1.5993        -286.6753627 0.50178E-01    -286.7255407   4.251   3.997   4.042  19.545
  12     -286.7255407 0.96634        -285.7592049 0.84309        -286.6022912   5.883   5.409   8.880   8.897
  19     -286.6022912 0.29346        -286.3088298  5.5286        -291.8374630  14.214  13.715   2.015  39.205
  24     -291.8374630 0.70654        -291.1309254  2.8024        -293.9333040   8.877   8.403   2.267  34.853
  35     -293.9333040  12.167        -281.7658518  10.321        -292.0867878  14.259  11.840  10.588   7.461
   7     -292.0867878  1.5104        -290.5763690  2.6036        -293.1799478  20.207  18.341   3.750  21.068
  39     -293.1799478  2.1087        -291.0712275 0.61653E-02    -291.0773929  16.204  15.955   4.394  17.979

 Number of TS in the path       =      9
 Number of cycles               =     29

 Elapsed time=                               179.01
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            232488 time=         120.43 %= 67.3
 OPTIM> # of energy+gradient+Hessian calls=      2578 time=           2.75 %=  1.5
