
 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)@comp34.ch.
                 Created on  5/28/12 at 11:46: 3 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=    -288.0992341     RMS force=    0.8674304212E-06
 OPTIM> Final energy  =    -289.2850897     RMS force=    0.8888630436E-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=     725.77    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.8018 Dev= 2.36% S= 10.94 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.37

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     541 steps. Energy=    -288.0992341       time=       0.46
 Minus side of path:                     496 steps. Energy=    -289.4238327       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.470   7.869   6.733  11.733
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1451.5    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 700 RMS= 0.4415 Dev= 14.78% S= 20.93 time= 8.20
 Following    3 images are candidates for TS:    5    8   14  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         59
 DNEB run yielded 3 true transition state(s) time=   2.92

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     450 steps. Energy=    -297.8897632       time=       0.37
 Minus side of path:                     425 steps. Energy=    -301.8294941       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8897632  5.2510         -292.6387443  9.1907         -301.8294941   9.572   8.247  10.955   7.212
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     573 steps. Energy=    -289.2850897       time=       0.50
 Minus side of path:                     586 steps. Energy=    -301.8294941       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897  2.1460         -287.1391137  14.690         -301.8294941  15.576  11.725   4.166  18.963
        *NEW* (Placed in 6)                                     Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     499 steps. Energy=    -291.0412270       time=       0.42
 Minus side of path:                     524 steps. Energy=    -289.4636869       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.4130         -286.6281907  2.8355         -289.4636869   7.091   6.737   5.338  14.799
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     549.30    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     6     6        7.60     1 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.7156 Dev= 3.41% S= 7.25 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.16
 isnewts> transition state is the same as number        4 energy=     -286.6281906845
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     524 steps. Energy=    -289.4636869       time=       0.44
 Minus side of path:                     513 steps. Energy=    -291.0412270       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869  2.8355         -286.6281907  4.4130         -291.0412270   7.091   6.737   5.336  14.805
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0532 Dev= 0.29% S= 8.37 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number        3 energy=     -287.1391136740
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     585 steps. Energy=    -289.2850897       time=       0.51
 Minus side of path:                     607 steps. Energy=    -301.8294941       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897  2.1460         -287.1391137  14.690         -301.8294941  15.776  12.012   3.603  21.929
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1027.6    
 decide> The unconnected minima in the chain and their distances are:
     2        4.30     7     7        9.82     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= 0.3278 Dev= 0.81% S= 4.66 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     503 steps. Energy=    -291.0115445       time=       0.42
 Minus side of path:                     536 steps. Energy=    -289.2850897       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  3.6238         -287.3877097  1.8974         -289.2850897   8.401   7.414   6.934  11.393
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0505 Dev= 0.95% S= 11.69 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.09
 isnewts> transition state is the same as number        1 energy=     -285.8244413248
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     525 steps. Energy=    -288.0992341       time=       0.44
 Minus side of path:                     515 steps. Energy=    -289.4238327       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.477   7.871   6.781  11.649
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     820.90    
 decide> The unconnected minima in the chain and their distances are:
     9        9.36     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.0555 Dev= 0.41% S= 11.33 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     540 steps. Energy=    -291.0115445       time=       0.46
 Minus side of path:                     508 steps. Energy=    -293.3877298       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.3337         -288.6778713  4.7099         -293.3877298   9.800   7.545   7.174  11.012
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1082.3    
 decide> The unconnected minima in the chain and their distances are:
    10       10.27     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.9393 Dev= 1.49% S= 12.99 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     537 steps. Energy=    -289.4238327       time=       0.45
 Minus side of path:                     523 steps. Energy=    -289.9503353       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  3.4735         -285.9503364  4.0000         -289.9503353   7.321   6.050   7.405  10.668
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     631.40    
 decide> The unconnected minima in the chain and their distances are:
     9        8.05    11    11        4.79     3 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3515 Dev= 0.32% S= 8.83 time= 0.08
 Following    1 images are candidates for TS:    1  
 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        9 energy=     -288.6778712980
 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:                     536 steps. Energy=    -291.0115445       time=       0.45
 Minus side of path:                     506 steps. Energy=    -293.3877298       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.3337         -288.6778713  4.7099         -293.3877298   9.840   7.600   6.818  11.586
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.6244 Dev= 7.57% S= 7.26 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=   0.90

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     532 steps. Energy=    -289.4238327       time=       0.45
 Minus side of path:                     499 steps. Energy=    -289.9503353       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  3.4735         -285.9503364  4.0000         -289.9503353   7.321   6.050   7.415  10.654
        Known (#3)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     692.41    
 decide> The unconnected minima in the chain and their distances are:
     2        4.45     8     7        7.91    12    12        4.79    13 
 

 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= 0.1148 Dev= 0.18% S= 4.52 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=   0.56

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     509 steps. Energy=    -289.4636869       time=       0.42
 Minus side of path:                     491 steps. Energy=    -289.2850897       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869  1.1441         -288.3195936 0.96550         -289.2850897   4.780   4.451   6.824  11.577
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5178 Dev= 0.59% S= 8.72 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=   1.02

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     438 steps. Energy=    -293.9834027       time=       0.36
 Minus side of path:                     531 steps. Energy=    -291.0412270       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9834027  5.0043         -288.9791206  2.0621         -291.0412270   9.472   7.281   7.099  11.129
        *NEW* (Placed in 14)                                    Known (#7)
 Unconnected minimum 14 found its way to F set.

 checkpair> Energies of the minima in the pair    12   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 12_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.5167 Dev= 4.80% S= 7.35 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number       10 energy=     -285.9503364195
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     523 steps. Energy=    -289.4238327       time=       0.43
 Minus side of path:                     506 steps. Energy=    -289.9503353       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  3.4735         -285.9503364  4.0000         -289.9503353   7.322   6.053   7.333  10.773
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     789.15    
 decide> The unconnected minima in the chain and their distances are:
     7        9.24    13 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.1506 Dev= 0.91% S= 11.17 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     513 steps. Energy=    -291.0115445       time=       0.43
 Minus side of path:                     511 steps. Energy=    -291.0412270       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  4.0417         -286.9698393  4.0714         -291.0412270   7.263   5.871   7.904   9.995
        Known (#9)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     927.40    
 decide> The unconnected minima in the chain and their distances are:
    14        8.91    12    12        4.79    13 
 

 tryconnect> 70-iteration DNEB run for minima 12_U and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4808 Dev= 0.71% S= 9.67 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.83
 isnewts> transition state is the same as number       14 energy=     -288.9791205811
 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:                     445 steps. Energy=    -293.9834027       time=       0.36
 Minus side of path:                     539 steps. Energy=    -291.0412270       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9834027  5.0043         -288.9791206  2.0621         -291.0412270   9.493   7.313   6.907  11.438
        Known (#14)                                             Known (#7)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair    12   13 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 12_U and 13_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 385 RMS= 0.1157 Dev= 4.20% S= 8.80 time= 2.71
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number       12 energy=     -285.9503364195
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     528 steps. Energy=    -289.4238327       time=       0.44
 Minus side of path:                     512 steps. Energy=    -289.9503353       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  3.4735         -285.9503364  4.0000         -289.9503353   7.322   6.053   7.335  10.771
        Known (#3)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     969.46    
 decide> The unconnected minima in the chain and their distances are:
    10        9.08    11    11        4.79     3 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.5932 Dev= 0.30% S= 10.01 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number        9 energy=     -288.6778712980
 tryconnect> Will not repeat search for TS      1 same as TS      9

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 3_S and 11_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 1334 RMS= 0.8662 Dev= 10.57% S= 19.49 time= 9.32
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.41

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     786 steps. Energy=    -289.4238327       time=       0.76
 Minus side of path:                     522 steps. Energy=    -283.7061438       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  8.8689         -280.5549220  3.1512         -283.7061438  18.107  16.750   3.391  23.299
        Known (#11)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1000.4    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     6     6        9.20    13 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 6_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 385 RMS= 0.2492 Dev= 3.77% S= 8.61 time= 2.70
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     507 steps. Energy=    -291.0115445       time=       0.42
 Minus side of path:                     530 steps. Energy=    -289.2850897       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  3.6238         -287.3877097  1.8974         -289.2850897   8.401   7.414   6.938  11.387
        *NEW* (Placed in 16)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8652 Dev= 0.36% S= 10.05 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.04
 isnewts> transition state is the same as number        3 energy=     -287.1391136740
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     631.40    
 decide> The unconnected minima in the chain and their distances are:
     9        4.79    16    16        8.05     3 
 

 checkpair> Energies of the minima in the pair     9   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 2.0962 Dev= 4.50% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     478 steps. Energy=    -291.0115445       time=       0.39
 Minus side of path:                     465 steps. Energy=    -289.2212990       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.0165         -288.9950325 0.22627         -289.2212990   4.173   3.978  18.218   4.336
        Known (#9)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3829 Dev= 0.38% S= 8.87 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     524 steps. Energy=    -291.0115445       time=       0.44
 Minus side of path:                     507 steps. Energy=    -293.3877298       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.3337         -288.6778713  4.7099         -293.3877298   9.800   7.545   7.180  11.002
        Known (#16)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     859.35    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79    18    18        9.08     3 
 

 checkpair> Energies of the minima in the pair    10   18 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 5.2594 Dev= 3.61% S= 8.89 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     477 steps. Energy=    -293.9834027       time=       0.40
 Minus side of path:                     415 steps. Energy=    -288.4155181       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9834027  6.7114         -287.2719759  1.1435         -288.4155181   9.651   8.592   8.160   9.681
        Known (#14)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6602 Dev= 0.57% S= 9.85 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number       22 energy=     -288.6778712980
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     505 steps. Energy=    -293.3877298       time=       0.44
 Minus side of path:                     541 steps. Energy=    -291.0115445       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3877298  4.7099         -288.6778713  2.3337         -291.0115445   9.811   7.562   7.069  11.175
        Known (#18)                                             Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1034.7    
 decide> The unconnected minima in the chain and their distances are:
    14       10.11    13 
 

 tryconnect> 105-iteration DNEB run for minima 13_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 1.4447 Dev= 2.45% S= 12.50 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.20

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     517 steps. Energy=    -291.0412270       time=       0.44
 Minus side of path:                     449 steps. Energy=    -293.9834027       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  2.0621         -288.9791206  5.0043         -293.9834027   9.472   7.280   7.100  11.126
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     604.26    
 decide> The unconnected minima in the chain and their distances are:
     7        4.79    20    20        7.91    13 
 

 checkpair> Energies of the minima in the pair     7   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.9085 Dev= 3.08% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       16 energy=     -286.9698392835
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     509 steps. Energy=    -291.0412270       time=       0.42
 Minus side of path:                     509 steps. Energy=    -291.0115445       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.0714         -286.9698393  4.0417         -291.0115445   7.263   5.871   7.905   9.993
        Known (#7)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8065 Dev= 0.54% S= 8.72 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.01
 isnewts> transition state is the same as number       25 energy=     -288.9791205811
 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:                     546 steps. Energy=    -291.0412270       time=       0.47
 Minus side of path:                     449 steps. Energy=    -293.9834027       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  2.0621         -288.9791206  5.0043         -293.9834027   9.509   7.335   6.780  11.651
        Known (#20)                                             Known (#21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     743.35    
 decide> The unconnected minima in the chain and their distances are:
    14        4.79    21    20        8.59     1 
 

 checkpair> Energies of the minima in the pair    14   21 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_F and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.2310 Dev= 6.70% S= 7.49 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     456 steps. Energy=    -293.3877298       time=       0.37
 Minus side of path:                     605 steps. Energy=    -301.8294941       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3877298  3.8812         -289.5065346  12.323         -301.8294941  13.902  12.173   5.011  15.765
        Known (#18)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5967 Dev= 0.30% S= 9.39 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     515 steps. Energy=    -289.4636869       time=       0.43
 Minus side of path:                     489 steps. Energy=    -291.0412270       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869  2.8355         -286.6281907  4.4130         -291.0412270   7.091   6.737   5.338  14.798
        *NEW* (Placed in 22)                                    Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     817.38    
 decide> The unconnected minima in the chain and their distances are:
     8        4.80    22    21        8.91    13 
 

 checkpair> Energies of the minima in the pair     8   22 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.8580 Dev= 4.66% S= 7.37 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.31
 isnewts> transition state is the same as number        7 energy=     -287.3877096564
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     531 steps. Energy=    -289.2850897       time=       0.45
 Minus side of path:                     497 steps. Energy=    -291.0115445       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897  1.8974         -287.3877097  3.6238         -291.0115445   8.402   7.414   6.943  11.378
        Known (#2)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9474 Dev= 0.28% S= 9.69 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number       25 energy=     -288.9791205810
 tryconnect> Will not repeat search for TS      1 same as TS     25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1003.6    
 decide> The unconnected minima in the chain and their distances are:
     7        4.79    20    22        9.22     1 
 

 checkpair> Energies of the minima in the pair     7   20 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 7_F and 20_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 385 RMS= 0.4732 Dev= 3.60% S= 9.02 time= 2.71
 Following    1 images are candidates for TS:    4  
 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       16 energy=     -286.9698392835
 tryconnect> Will not repeat search for TS      1 same as TS     16

 tryconnect> 70-iteration DNEB run for minima 1_S and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5880 Dev= 0.58% S= 9.91 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     505 steps. Energy=    -289.3476273       time=       0.42
 Minus side of path:                     502 steps. Energy=    -291.6256272       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3476273  2.1344         -287.2132486  4.4124         -291.6256272   7.441   6.900   3.048  25.917
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 24 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     720.86    
 decide> The unconnected minima in the chain and their distances are:
     2        6.88    23    23        7.34     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5716 Dev= 0.40% S= 8.10 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number        7 energy=     -287.3877096564
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 70-iteration DNEB run for minima 1_S and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7071 Dev= 0.79% S= 8.10 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     477 steps. Energy=    -289.2850897       time=       0.39
 Minus side of path:                     516 steps. Energy=    -289.4636869       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897 0.96550         -288.3195936  1.1441         -289.4636869   4.780   4.451   6.824  11.577
        Known (#6)                                              Known (#22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 24 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1063.5    
 decide> The unconnected minima in the chain and their distances are:
    17        9.15    11    12        6.68     1 
 

 tryconnect> 70-iteration DNEB run for minima 11_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9199 Dev= 0.79% S= 9.96 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   1.70

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     516 steps. Energy=    -280.6094886       time=       0.41
 Minus side of path:                     765 steps. Energy=    -293.5123189       time=       0.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -280.6094886 0.25389         -280.3555958  13.157         -293.5123189  25.958  25.285   2.564  30.806
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0764 Dev= 1.63% S= 8.40 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number        1 energy=     -285.8244413248
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 26 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1074.4    
 decide> The unconnected minima in the chain and their distances are:
     8       10.24     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.2455 Dev= 1.24% S= 12.48 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=   2.06

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     473 steps. Energy=    -291.0412270       time=       0.39
 Minus side of path:                     465 steps. Energy=    -289.6130578       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  1.8331         -289.2081638 0.40489         -289.6130578   4.566   4.317  14.695   5.376
        Known (#7)                                              *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 27 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1076.9    
 decide> The unconnected minima in the chain and their distances are:
    19        5.84    18     6        7.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 18_U and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.4508 Dev= 1.69% S= 8.23 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     506 steps. Energy=    -287.3462553       time=       0.42
 Minus side of path:                     439 steps. Energy=    -288.4155181       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.3462553  1.1482         -286.1980258  2.2175         -288.4155181   9.812   9.203  10.180   7.760
        *NEW* (Placed in 28)                                    Known (#19)
 Unconnected minimum 28 found its way to F set.

 tryconnect> 595-iteration DNEB run for minima 1_S and 6_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 595 RMS= 0.3283 Dev= 5.63% S= 10.21 time= 5.94
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   1.22
 isnewts> transition state is the same as number        2 energy=     -292.6387443443
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     458 steps. Energy=    -297.8897632       time=       0.39
 Minus side of path:                     447 steps. Energy=    -301.8294941       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8897632  5.2510         -292.6387443  9.1907         -301.8294941   9.640   8.343   9.876   8.000
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 28 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1099.0    
 decide> The unconnected minima in the chain and their distances are:
    17       10.32     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 2.7179 Dev= 1.03% S= 13.23 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     508 steps. Energy=    -291.0412270       time=       0.50
 Minus side of path:                     505 steps. Energy=    -291.0115445       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.0714         -286.9698393  4.0417         -291.0115445   7.263   5.871   7.905   9.994
        Known (#20)                                             Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 28 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1110.1    
 decide> The unconnected minima in the chain and their distances are:
     2       10.35    13 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7676 Dev= 1.10% S= 12.94 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     578 steps. Energy=    -289.2850897       time=       0.50
 Minus side of path:                     519 steps. Energy=    -291.0115445       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897  1.8896         -287.3954618  3.6161         -291.0115445  11.473   7.417   7.017  11.259
        Known (#2)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 28 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1110.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.20    12    12        4.79    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6573 Dev= 0.17% S= 10.04 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     593 steps. Energy=    -301.8294941       time=       0.53
 Minus side of path:                     565 steps. Energy=    -289.2850897       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  14.690         -287.1391137  2.1460         -289.2850897  15.576  11.725   4.156  19.007
        *NEW* (Placed in 29)                                    Known (#2)
 Unconnected minimum 29 found its way to F set.

 checkpair> Energies of the minima in the pair    12   13 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 12_U and 13_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1192.755173    
 Double-ended search iterations= 7001 RMS= 0.1861 Dev= 3.93% S= 31.18 time= 81.69
 Following    3 images are candidates for TS:    4   10   17  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         14
 DNEB run yielded 3 true transition state(s) time=   1.99
 tryconnect> Transition state with energy     -169.6306541     ignored

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     518 steps. Energy=    -289.9503353       time=       0.43
 Minus side of path:                     558 steps. Energy=    -289.4238327       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9503353  2.1143         -287.8360232  1.5878         -289.4238327  12.355   7.505  10.729   7.363
        Known (#12)                                             Known (#3)
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     509 steps. Energy=    -289.9503353       time=       0.43
 Minus side of path:                     555 steps. Energy=    -289.4238327       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9503353  2.1143         -287.8360232  1.5878         -289.4238327  12.353   7.500  10.833   7.293
        Known (#13)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 29 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     887.22    
 decide> The unconnected minima in the chain and their distances are:
    27        9.61    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 27_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1747 Dev= 0.40% S= 10.38 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.00
 isnewts> transition state is the same as number       14 energy=     -288.9791205811
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 29 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     899.54    
 decide> The unconnected minima in the chain and their distances are:
    29        4.80     5    20        9.24    12 
 

 checkpair> Energies of the minima in the pair     5   29 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_U and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.2416 Dev= 3.12% S= 7.31 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     435 steps. Energy=    -301.8294941       time=       0.35
 Minus side of path:                     431 steps. Energy=    -301.5358130       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  5.1688         -296.6606649  4.8751         -301.5358130   9.020   5.834  14.338   5.510
        Known (#5)                                              *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.0862 Dev= 1.79% S= 11.14 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number       37 energy=     -286.9698392835
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     506 steps. Energy=    -291.0412270       time=       0.43
 Minus side of path:                     511 steps. Energy=    -291.0115445       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.0714         -286.9698393  4.0417         -291.0115445   7.263   5.871   7.902   9.997
        Known (#20)                                             Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 30 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     874.06    
 decide> The unconnected minima in the chain and their distances are:
    29        3.76    30    16        9.36    11 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 30_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1029 Dev= 0.06% S= 3.81 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     407 steps. Energy=    -301.8294941       time=       0.34
 Minus side of path:                     402 steps. Energy=    -301.5358130       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  1.0564         -300.7730982 0.76271         -301.5358130   3.958   3.760   7.982   9.897
        Known (#29)                                             Known (#30)
 Unconnected minimum 30 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 6.4131 Dev= 3.47% S= 11.43 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   1.39
 isnewts> transition state is the same as number       22 energy=     -288.6778712979
 tryconnect> Will not repeat search for TS      1 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 30 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     903.23    
 decide> The unconnected minima in the chain and their distances are:
     9        9.67    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2027 Dev= 0.27% S= 10.54 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        9 energy=     -288.6778712980
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 30 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     903.23    
 decide> The unconnected minima in the chain and their distances are:
    16        9.67    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7466 Dev= 0.34% S= 10.61 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.93
 isnewts> transition state is the same as number       22 energy=     -288.6778712980
 tryconnect> Will not repeat search for TS      1 same as TS     22
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 30 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     903.88    
 decide> The unconnected minima in the chain and their distances are:
    19        9.67    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.0727 Dev= 0.94% S= 10.72 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     503 steps. Energy=    -285.8704826       time=       0.42
 Minus side of path:                     526 steps. Energy=    -288.4155181       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.8704826  2.2156         -283.6548637  4.7607         -288.4155181  10.291   7.510   7.700  10.260
        *NEW* (Placed in 31)                                    Known (#19)
 Unconnected minimum 31 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 31 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     661.93    
 decide> The unconnected minima in the chain and their distances are:
    31        8.72    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 31_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2033 Dev= 0.70% S= 9.81 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number       45 energy=     -283.6548636534
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 46 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     508 steps. Energy=    -285.8704826       time=       0.42
 Minus side of path:                     531 steps. Energy=    -288.4155181       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.8704826  2.2156         -283.6548637  4.7607         -288.4155181  10.290   7.507   7.749  10.194
        Known (#31)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 31 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     946.35    
 decide> The unconnected minima in the chain and their distances are:
     6        5.38    23    23        7.34     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3151 Dev= 0.09% S= 5.44 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=   0.60
 isnewts> transition state is the same as number       32 energy=     -288.3195935961
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 47 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     492 steps. Energy=    -289.2850897       time=       0.41
 Minus side of path:                     513 steps. Energy=    -289.4636869       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897 0.96550         -288.3195936  1.1441         -289.4636869   4.780   4.451   6.825  11.576
        Known (#6)                                              Known (#22)
 Alternative path found between members of the F set.

 tryconnect> 560-iteration DNEB run for minima 1_S and 23_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 560 RMS= 0.7882 Dev= 8.61% S= 14.50 time= 5.38
 Following    3 images are candidates for TS:    3   10   13  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=   2.39
 isnewts> transition state is the same as number       31 energy=     -287.2132486158
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     531 steps. Energy=    -288.6490634       time=       0.56
 Minus side of path:                     510 steps. Energy=    -288.0992341       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634  1.3577         -287.2913534 0.80788         -288.0992341   6.655   5.713   4.231  18.670
        *NEW* (Placed in 32)                                    Known (#1)
 Unconnected minimum 32 found its way to S set.

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     517 steps. Energy=    -291.6256272       time=       0.53
 Minus side of path:                     510 steps. Energy=    -288.6268076       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6256272  8.2932         -283.3324240  5.2944         -288.6268076  10.455   9.297   9.687   8.155
        Known (#24)                                             *NEW* (Placed in 33)
 Connection established between members of the U set.

 >>>>>  Path run for ts 50 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     497 steps. Energy=    -291.6256272       time=       0.42
 Minus side of path:                     505 steps. Energy=    -289.3476273       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6256272  4.4124         -287.2132486  2.1344         -289.3476273   7.441   6.900   3.043  25.959
        Known (#24)                                             Known (#23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 33 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     430.30    
 decide> The unconnected minima in the chain and their distances are:
    22        7.55    32 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 32_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4011 Dev= 0.65% S= 8.26 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.01
 isnewts> transition state is the same as number       31 energy=     -287.2132486158
 tryconnect> Will not repeat search for TS      1 same as TS     31
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 33 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     531.63    
 decide> The unconnected minima in the chain and their distances are:
    22        5.39    23    24        7.21    32 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0813 Dev= 0.01% S= 5.42 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=   0.53

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                     495 steps. Energy=    -289.4636869       time=       0.41
 Minus side of path:                     432 steps. Energy=    -289.3476273       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869 0.11981         -289.3438742 0.37531E-02     -289.3476273   5.438   5.391   4.933  16.015
        Known (#22)                                             Known (#23)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 24_F and 32_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0020 Dev= 0.63% S= 7.98 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.76
 isnewts> transition state is the same as number       31 energy=     -287.2132486158
 tryconnect> Will not repeat search for TS      1 same as TS     31
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 33 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     375.14    
 decide> The unconnected minima in the chain and their distances are:
    33        7.21     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 33_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2566 Dev= 0.26% S= 7.58 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     506 steps. Energy=    -292.9909246       time=       0.42
 Minus side of path:                     507 steps. Energy=    -288.6490634       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  4.5009         -288.4900242 0.15904         -288.6490634   7.339   6.935   3.532  22.365
        *NEW* (Placed in 34)                                    Known (#32)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 34 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     384.73    
 decide> The unconnected minima in the chain and their distances are:
    24        7.27    34 
 

 tryconnect> 70-iteration DNEB run for minima 24_F and 34_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5990 Dev= 0.41% S= 7.87 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     498 steps. Energy=    -291.6256272       time=       0.41
 Minus side of path:                     485 steps. Energy=    -287.9897434       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6256272  4.3172         -287.3084253 0.68132         -287.9897434  10.058   8.580   2.562  30.841
        Known (#24)                                             *NEW* (Placed in 35)
 Unconnected minimum 35 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 35 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     385.25    
 decide> The unconnected minima in the chain and their distances are:
    33        7.28    32 
 

 tryconnect> 70-iteration DNEB run for minima 32_S and 33_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3304 Dev= 0.09% S= 7.55 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   0.99
 isnewts> transition state is the same as number       52 energy=     -288.4900241954
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 54 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     506 steps. Energy=    -288.6490634       time=       0.41
 Minus side of path:                     497 steps. Energy=    -292.9909246       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634 0.15904         -288.4900242  4.5009         -292.9909246   7.339   6.936   3.530  22.379
        Known (#32)                                             Known (#34)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 35 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     414.20    
 decide> The unconnected minima in the chain and their distances are:
    23        7.45    32 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 32_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5379 Dev= 0.48% S= 8.12 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.77
 isnewts> transition state is the same as number       31 energy=     -287.2132486158
 tryconnect> Will not repeat search for TS      1 same as TS     31
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 35 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     634.26    
 decide> The unconnected minima in the chain and their distances are:
    33        8.59    34 
 

 tryconnect> 70-iteration DNEB run for minima 33_F and 34_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2532 Dev= 0.18% S= 8.75 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                     472 steps. Energy=    -292.9909246       time=       0.38
 Minus side of path:                     464 steps. Energy=    -288.6268076       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  4.5160         -288.4749498 0.15186         -288.6268076   8.816   8.593   3.929  20.106
        Known (#34)                                             Known (#33)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  48     -288.0992341 0.80788        -287.2913534  1.3577        -288.6490634   6.655   5.713   4.231  18.670
  52     -288.6490634 0.15904        -288.4900242  4.5009        -292.9909246   7.339   6.935   3.532  22.365
  55     -292.9909246  4.5160        -288.4749498 0.15186        -288.6268076   8.816   8.593   3.929  20.106
  49     -288.6268076  5.2944        -283.3324240  8.2932        -291.6256272  10.455   9.297   9.687   8.155
  31     -291.6256272  4.4124        -287.2132486  2.1344        -289.3476273   7.441   6.900   3.048  25.917
  51     -289.3476273 0.37531E-02    -289.3438742 0.11981        -289.4636869   5.438   5.391   4.933  16.015
  29     -289.4636869  2.8355        -286.6281907  4.4130        -291.0412270   7.091   6.737   5.338  14.798
  37     -291.0412270  4.0714        -286.9698393  4.0417        -291.0115445   7.263   5.871   7.905   9.994
  20     -291.0115445  3.6238        -287.3877097  1.8974        -289.2850897   8.401   7.414   6.938  11.387
   3     -289.2850897  2.1460        -287.1391137  14.690        -301.8294941  15.576  11.725   4.166  18.963
  42     -301.8294941  5.1688        -296.6606649  4.8751        -301.5358130   9.020   5.834  14.338   5.510
  44     -301.5358130 0.76271        -300.7730982  1.0564        -301.8294941   3.958   3.760   7.982   9.897
  39     -301.8294941  14.690        -287.1391137  2.1460        -289.2850897  15.576  11.725   4.156  19.007

 Number of TS in the path       =     13
 Number of cycles               =     41

 Elapsed time=                               241.94
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            306992 time=         170.93 %= 70.7
 OPTIM> # of energy+gradient+Hessian calls=      3002 time=           3.37 %=  1.4
