
 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 11:33:19 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=    -296.2829535     RMS force=    0.8609684691E-06
 OPTIM> Final energy  =    -294.5394422     RMS force=    0.7861692102E-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=     771.34    
 decide> The unconnected minima in the chain and their distances are:
     2        9.17     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7740 Dev= 1.51% S= 11.58 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     456 steps. Energy=    -295.2456224       time=       0.37
 Minus side of path:                     407 steps. Energy=    -294.5394422       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2456224 0.70701         -294.5386109 0.83128E-03     -294.5394422   3.520   3.439   8.512   9.281
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     756.31    
 decide> The unconnected minima in the chain and their distances are:
     3        9.11     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 6.3334 Dev= 0.85% S= 14.49 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     462 steps. Energy=    -294.1422523       time=       0.38
 Minus side of path:                     484 steps. Energy=    -293.1844329       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1422523  4.3016         -289.8406271  3.3438         -293.1844329   7.782   4.431  22.705   3.479
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1512.6    
 decide> The unconnected minima in the chain and their distances are:
     3        9.11     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 3_F using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 700 RMS= 0.1872 Dev= 5.06% S= 32.28 time= 8.55
 Following    4 images are candidates for TS:    1    6   11   17  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):        112
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         34
 DNEB run yielded 4 true transition state(s) time=   4.00

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     425 steps. Energy=    -296.2829535       time=       0.39
 Minus side of path:                     445 steps. Energy=    -296.6513224       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2829535  1.1800         -295.1029666  1.5484         -296.6513224   6.176   5.009   7.628  10.356
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     470 steps. Energy=    -292.5114170       time=       0.46
 Minus side of path:                     690 steps. Energy=    -297.4808606       time=       0.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5114170 0.14426         -292.3671551  5.1137         -297.4808606  15.621  14.058   5.497  14.372
        *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:                     464 steps. Energy=    -294.9543743       time=       0.43
 Minus side of path:                     570 steps. Energy=    -294.6704040       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9543743  2.9831         -291.9712744  2.6991         -294.6704040   9.581   6.503  11.381   6.942
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     453 steps. Energy=    -293.9489783       time=       0.37
 Minus side of path:                     462 steps. Energy=    -294.1728347       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9489783  1.0573         -292.8916769  1.2812         -294.1728347   5.996   4.679   7.578  10.425
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     871.56    
 decide> The unconnected minima in the chain and their distances are:
     3        4.82    12    11        7.20    10     9        7.28     6 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4821 Dev= 0.77% S= 5.10 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     418 steps. Energy=    -295.2456224       time=       0.34
 Minus side of path:                     446 steps. Energy=    -294.1728347       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2456224  1.5057         -293.7399549 0.43288         -294.1728347   5.404   4.823  17.787   4.441
        Known (#3)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5896 Dev= 1.32% S= 7.59 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     454 steps. Energy=    -294.6704040       time=       0.37
 Minus side of path:                     425 steps. Energy=    -294.0748783       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6704040  3.4070         -291.2633737  2.8115         -294.0748783   7.114   6.526   8.020   9.850
        Known (#10)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5781 Dev= 0.68% S= 9.66 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   1.79

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     692 steps. Energy=    -294.9543743       time=       0.64
 Minus side of path:                     462 steps. Energy=    -289.9536016       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9543743  5.1976         -289.7567467 0.19685         -289.9536016  18.123  16.725   5.412  14.597
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     306.89    
 decide> The unconnected minima in the chain and their distances are:
    11        3.15    13     9        4.79    14    14        5.49     6 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0623 Dev= 0.27% S= 3.17 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     409 steps. Energy=    -294.0748783       time=       0.33
 Minus side of path:                     411 steps. Energy=    -293.9489783       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0748783 0.25435         -293.8205307 0.12845         -293.9489783   3.347   3.155   9.298   8.496
        Known (#13)                                             Known (#11)
 Unconnected minimum 13 found its way to F set.

 checkpair> Energies of the minima in the pair     9   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8576 Dev= 1.24% S= 7.74 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     439 steps. Energy=    -295.9173869       time=       0.35
 Minus side of path:                     441 steps. Energy=    -295.7117372       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9173869  1.1518         -294.7655486 0.94619         -295.7117372   6.339   5.131   6.149  12.849
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2112 Dev= 0.32% S= 5.74 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     460 steps. Energy=    -296.6513224       time=       0.37
 Minus side of path:                     451 steps. Energy=    -294.9543743       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.6513224  2.1830         -294.4682925 0.48608         -294.9543743   5.976   5.491  13.949   5.664
        Known (#6)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     220.39    
 decide> The unconnected minima in the chain and their distances are:
     9        4.79    14 
 

 checkpair> Energies of the minima in the pair     9   14 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 9_F and 14_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 385 RMS= 1.3703 Dev= 9.61% S= 14.16 time= 2.73
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         40
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=   1.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     561 steps. Energy=    -295.4493151       time=       0.49
 Minus side of path:                     526 steps. Energy=    -289.1918907       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4493151  7.6112         -287.8380873  1.3538         -289.1918907  15.584  14.025   8.919   8.858
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     433 steps. Energy=    -295.8005608       time=       0.35
 Minus side of path:                     510 steps. Energy=    -295.4493151       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8005608 0.57141         -295.2291550 0.22016         -295.4493151   5.986   5.842   3.477  22.723
        *NEW* (Placed in 20)                                    Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     327.72    
 decide> The unconnected minima in the chain and their distances are:
     9        6.34    17    17        4.17    14 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8085 Dev= 0.92% S= 8.70 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.05
 isnewts> transition state is the same as number       11 energy=     -294.7655486478
 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:                     461 steps. Energy=    -295.7117372       time=       0.39
 Minus side of path:                     456 steps. Energy=    -295.9173869       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7117372 0.94619         -294.7655486  1.1518         -295.9173869   6.347   5.136   5.961  13.252
        Known (#17)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0645 Dev= 0.24% S= 4.17 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.44

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     424 steps. Energy=    -294.9543743       time=       0.34
 Minus side of path:                     444 steps. Energy=    -295.7117372       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9543743 0.22812E-01     -294.9315621 0.78018         -295.7117372   4.191   4.167   3.704  21.328
        Known (#14)                                             Known (#17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     330.59    
 decide> The unconnected minima in the chain and their distances are:
     9        4.79    14 
 

 checkpair> Energies of the minima in the pair     9   14 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 9_F and 14_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 700 RMS= 0.1113 Dev= 6.63% S= 19.46 time= 8.29
 Following    2 images are candidates for TS:   10   19  
 Converged to TS (number of iterations):         95
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=   2.29

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     554 steps. Energy=    -290.3553936       time=       0.48
 Minus side of path:                     554 steps. Energy=    -294.9543743       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3553936 0.55652         -289.7988703  5.1555         -294.9543743  18.682  17.531   7.028  11.241
        *NEW* (Placed in 21)                                    Known (#9)
 Unconnected minimum 21 found its way to F set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     538 steps. Energy=    -295.4493151       time=       0.46
 Minus side of path:                     458 steps. Energy=    -294.9543743       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4493151  2.5625         -292.8867993  2.0676         -294.9543743   4.962   4.674  13.413   5.890
        Known (#18)                                             Known (#14)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     293.23    
 decide> The unconnected minima in the chain and their distances are:
     9        6.64    18 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.8738 Dev= 1.24% S= 9.05 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   1.50

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     461 steps. Energy=    -295.8005608       time=       0.39
 Minus side of path:                     492 steps. Energy=    -295.3570161       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8005608  3.3261         -292.4744692  2.8825         -295.3570161  13.975  13.488   5.105  15.475
        Known (#20)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     326.84    
 decide> The unconnected minima in the chain and their distances are:
     9        6.89    20 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.3002 Dev= 0.92% S= 9.12 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=   0.87
 isnewts> transition state is the same as number       19 energy=     -292.4744691782
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     483 steps. Energy=    -295.8005608       time=       0.40
 Minus side of path:                     512 steps. Energy=    -295.3570161       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8005608  3.3261         -292.4744692  2.8825         -295.3570161  13.974  13.490   5.030  15.706
        Known (#20)                                             Known (#22)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     510.79    
 decide> The unconnected minima in the chain and their distances are:
     9        6.34    17 
 

 tryconnect> 490-iteration DNEB run for minima 9_F and 17_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 490 RMS= 0.2558 Dev= 9.45% S= 13.23 time= 4.05
 Following    2 images are candidates for TS:    7   12  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   1.28

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     533 steps. Energy=    -295.8005608       time=       0.45
 Minus side of path:                     514 steps. Energy=    -289.7496807       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8005608  7.2641         -288.5364207  1.2133         -289.7496807  14.828  13.423   9.188   8.598
        Known (#20)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     450 steps. Energy=    -295.8005608       time=       0.37
 Minus side of path:                     440 steps. Energy=    -295.7117372       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8005608  2.3981         -293.4024919  2.3092         -295.7117372   4.143   3.871  24.283   3.253
        Known (#20)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     522.08    
 decide> The unconnected minima in the chain and their distances are:
    10        8.05    14 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2773 Dev= 0.60% S= 10.95 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.62
 isnewts> transition state is the same as number       18 energy=     -292.8867993015
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     556 steps. Energy=    -295.4493151       time=       0.48
 Minus side of path:                     462 steps. Energy=    -294.9543743       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4493151  2.5625         -292.8867993  2.0676         -294.9543743   4.962   4.674  13.433   5.881
        Known (#18)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     544.76    
 decide> The unconnected minima in the chain and their distances are:
    21        6.45     7     8        6.52    18 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9661 Dev= 0.88% S= 7.19 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=   0.88

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     505 steps. Energy=    -290.3279194       time=       0.42
 Minus side of path:                     776 steps. Energy=    -297.4808606       time=       0.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3279194 0.51774         -289.8101759  7.6707         -297.4808606  16.340  13.734   5.208  15.169
        *NEW* (Placed in 24)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5930 Dev= 1.38% S= 8.98 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.38

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     551 steps. Energy=    -295.4493151       time=       0.47
 Minus side of path:                     514 steps. Energy=    -290.3279194       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4493151  5.3145         -290.1347972 0.19312         -290.3279194  14.747  14.189   6.401  12.342
        Known (#18)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     116.87    
 decide> The unconnected minima in the chain and their distances are:
    21        1.87    24    24        4.80    25 
 

 tryconnect> 70-iteration DNEB run for minima 21_F and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5632 Dev= 1.88% S= 2.42 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     516 steps. Energy=    -290.3279194       time=       0.43
 Minus side of path:                     506 steps. Energy=    -290.3553936       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3279194  3.4405         -286.8874560  3.4679         -290.3553936   2.849   1.875  51.131   1.545
        Known (#24)                                             Known (#21)
 Unconnected minimum 24 found its way to F set.

 checkpair> Energies of the minima in the pair    24   25 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 24_F and 25_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 5.4004 Dev= 1.66% S= 7.49 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=   1.13
 isnewts> transition state is the same as number       25 energy=     -290.1347972070
 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:                     548 steps. Energy=    -295.4493151       time=       0.47
 Minus side of path:                     479 steps. Energy=    -290.3279194       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4493151  5.3145         -290.1347972 0.19312         -290.3279194  14.745  14.189   6.386  12.371
        Known (#18)                                             Known (#25)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     136.44    
 decide> The unconnected minima in the chain and their distances are:
    21        5.15    25 
 

 tryconnect> 70-iteration DNEB run for minima 21_F and 25_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5838 Dev= 0.36% S= 7.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     506 steps. Energy=    -290.9523690       time=       0.42
 Minus side of path:                     487 steps. Energy=    -290.3279194       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9523690 0.67684         -290.2755253 0.52394E-01     -290.3279194   4.325   4.290   3.949  20.003
        *NEW* (Placed in 26)                                    Known (#25)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     220.58    
 decide> The unconnected minima in the chain and their distances are:
    24        4.80    25 
 

 checkpair> Energies of the minima in the pair    24   25 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 24_F and 25_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 385 RMS= 0.1108 Dev= 5.85% S= 11.25 time= 2.73
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=   1.28

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     571 steps. Energy=    -290.3553936       time=       0.49
 Minus side of path:                     530 steps. Energy=    -295.4493151       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3553936  1.0882         -289.2672411  6.1821         -295.4493151  16.534  14.899   6.426  12.293
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     508 steps. Energy=    -290.3553936       time=       0.42
 Minus side of path:                     468 steps. Energy=    -290.3279194       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3553936  3.5632         -286.7921987  3.5357         -290.3279194   2.554   1.875  50.086   1.577
        Known (#27)                                             Known (#25)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     86.779    
 decide> The unconnected minima in the chain and their distances are:
     8        4.43    28 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 28_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4373 Dev= 1.01% S= 4.80 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     449 steps. Energy=    -295.4493151       time=       0.37
 Minus side of path:                     480 steps. Energy=    -297.4808606       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4493151 0.42932         -295.0199952  2.4609         -297.4808606   5.046   4.431  12.380   6.381
        Known (#28)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -296.2829535  1.1800        -295.1029666  1.5484        -296.6513224   6.176   5.009   7.628  10.356
  12     -296.6513224  2.1830        -294.4682925 0.48608        -294.9543743   5.976   5.491  13.949   5.664
  16     -294.9543743 0.22812E-01    -294.9315621 0.78018        -295.7117372   4.191   4.167   3.704  21.328
  22     -295.7117372  2.3092        -293.4024919  2.3981        -295.8005608   4.143   3.871  24.283   3.253
  14     -295.8005608 0.57141        -295.2291550 0.22016        -295.4493151   5.986   5.842   3.477  22.723
  25     -295.4493151  5.3145        -290.1347972 0.19312        -290.3279194  14.747  14.189   6.401  12.342
  30     -290.3279194  3.5357        -286.7921987  3.5632        -290.3553936   2.554   1.875  50.086   1.577
  29     -290.3553936  1.0882        -289.2672411  6.1821        -295.4493151  16.534  14.899   6.426  12.293
  31     -295.4493151 0.42932        -295.0199952  2.4609        -297.4808606   5.046   4.431  12.380   6.381
  24     -297.4808606  7.6707        -289.8101759 0.51774        -290.3279194  16.340  13.734   5.208  15.169
  26     -290.3279194  3.4405        -286.8874560  3.4679        -290.3553936   2.849   1.875  51.131   1.545
  17     -290.3553936 0.55652        -289.7988703  5.1555        -294.9543743  18.682  17.531   7.028  11.241
   5     -294.9543743  2.9831        -291.9712744  2.6991        -294.6704040   9.581   6.503  11.381   6.942
   8     -294.6704040  3.4070        -291.2633737  2.8115        -294.0748783   7.114   6.526   8.020   9.850
  10     -294.0748783 0.25435        -293.8205307 0.12845        -293.9489783   3.347   3.155   9.298   8.496
   6     -293.9489783  1.0573        -292.8916769  1.2812        -294.1728347   5.996   4.679   7.578  10.425
   7     -294.1728347 0.43288        -293.7399549  1.5057        -295.2456224   5.404   4.823  17.787   4.441
   1     -295.2456224 0.70701        -294.5386109 0.83128E-03    -294.5394422   3.520   3.439   8.512   9.281

 Number of TS in the path       =     18
 Number of cycles               =     17

 Elapsed time=                                84.13
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             93697 time=          53.18 %= 63.2
 OPTIM> # of energy+gradient+Hessian calls=      1265 time=           1.46 %=  1.7
