
 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 11:53:29 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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0494 Dev= 1.08% S= 11.54 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     454 steps. Energy=    -295.2456224       time=       0.37
 Minus side of path:                     409 steps. Energy=    -294.5394422       time=       0.33

         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   8.513   9.280
        *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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.5240 Dev= 0.69% S= 14.48 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=   0.86

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     458 steps. Energy=    -294.1422523       time=       0.38
 Minus side of path:                     498 steps. Energy=    -293.1844329       time=       0.42

         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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 700 RMS= 0.1696 Dev= 6.31% S= 37.45 time= 8.42
 Following    4 images are candidates for TS:    1    6   12   17  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         14
 DNEB run yielded 4 true transition state(s) time=   2.63

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     426 steps. Energy=    -296.2829535       time=       0.34
 Minus side of path:                     446 steps. Energy=    -296.6513224       time=       0.36

         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   7.627  10.359
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     494 steps. Energy=    -296.6513224       time=       0.41
 Minus side of path:                     550 steps. Energy=    -297.4808606       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.6513224  4.9330         -291.7182904  5.7626         -297.4808606  16.748   6.985  10.038   7.870
        Known (#6)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     561 steps. Energy=    -295.9173869       time=       0.49
 Minus side of path:                     539 steps. Energy=    -292.6206145       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9173869  4.2156         -291.7018283 0.91879         -292.6206145  10.378   6.294   9.106   8.675
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     457 steps. Energy=    -293.6077238       time=       0.37
 Minus side of path:                     459 steps. Energy=    -294.1422523       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6077238  2.5835         -291.0242547  3.1180         -294.1422523   7.243   6.830   6.492  12.168
        *NEW* (Placed in 10)                                    Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1011.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.06     4    10        8.70     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4777 Dev= 1.44% S= 8.38 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     457 steps. Energy=    -294.1728347       time=       0.38
 Minus side of path:                     428 steps. Energy=    -295.2456224       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1728347 0.43288         -293.7399549  1.5057         -295.2456224   5.404   4.823  17.784   4.442
        *NEW* (Placed in 11)                                    Known (#3)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3980 Dev= 0.78% S= 12.59 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     435 steps. Energy=    -295.9173869       time=       0.35
 Minus side of path:                     404 steps. Energy=    -294.7359690       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9173869  1.2049         -294.7124626 0.23506E-01     -294.7359690   4.173   3.914   4.820  16.391
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     839.75    
 decide> The unconnected minima in the chain and their distances are:
    11        3.78     4    10        3.84     9     9        9.00     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 11_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0502 Dev= 0.02% S= 3.80 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     443 steps. Energy=    -294.1422523       time=       0.36
 Minus side of path:                     429 steps. Energy=    -294.1728347       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1422523 0.24565         -293.8965998 0.27623         -294.1728347   3.957   3.780   6.634  11.909
        Known (#4)                                              Known (#11)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 10_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0956 Dev= 0.22% S= 3.87 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     489 steps. Energy=    -292.6206145       time=       0.40
 Minus side of path:                     447 steps. Energy=    -293.6077238       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6206145 0.18294         -292.4376766  1.1700         -293.6077238   4.323   3.843   5.062  15.608
        Known (#9)                                              Known (#10)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.0309 Dev= 1.12% S= 11.95 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   1.48

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     443 steps. Energy=    -296.2829535       time=       0.36
 Minus side of path:                     511 steps. Energy=    -295.9173869       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2829535  2.3037         -293.9792200  1.9382         -295.9173869   9.811   8.914   6.951  11.366
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     109.89    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79    12 
 

 checkpair> Energies of the minima in the pair     8   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0017 Dev= 0.45% S= 7.75 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     494 steps. Energy=    -293.2342341       time=       0.41
 Minus side of path:                     536 steps. Energy=    -295.9173869       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2342341  2.4902         -290.7440273  5.1734         -295.9173869   8.792   8.267   4.658  16.958
        *NEW* (Placed in 14)                                    Known (#8)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     219.79    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79    12 
 

 checkpair> Energies of the minima in the pair     8   12 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 8_F and 12_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 385 RMS= 0.1697 Dev= 4.85% S= 17.63 time= 2.73
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   1.13
 isnewts> transition state is the same as number       12 energy=     -290.7440273464
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     493 steps. Energy=    -293.2342341       time=       0.41
 Minus side of path:                     543 steps. Energy=    -295.9173869       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2342341  2.4902         -290.7440273  5.1734         -295.9173869   8.791   8.266   4.689  16.849
        Known (#14)                                             Known (#8)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     460 steps. Energy=    -293.1495706       time=       0.37
 Minus side of path:                     474 steps. Energy=    -294.7359690       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1495706 0.44963         -292.6999419  2.0360         -294.7359690   7.658   6.633  10.985   7.191
        *NEW* (Placed in 15)                                    Known (#13)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     3.2050    
 decide> The unconnected minima in the chain and their distances are:
    14        1.47    15 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0212 Dev= 0.00% S= 1.48 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.44

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     477 steps. Energy=    -293.2342341       time=       0.39
 Minus side of path:                     448 steps. Energy=    -293.1495706       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2342341 0.96293E-01     -293.1379414 0.11629E-01     -293.1495706   1.529   1.474  12.768   6.187
        Known (#14)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -296.2829535  2.3037        -293.9792200  1.9382        -295.9173869   9.811   8.914   6.951  11.366
   8     -295.9173869  1.2049        -294.7124626 0.23506E-01    -294.7359690   4.173   3.914   4.820  16.391
  14     -294.7359690  2.0360        -292.6999419 0.44963        -293.1495706   7.658   6.633  10.985   7.191
  15     -293.1495706 0.11629E-01    -293.1379414 0.96293E-01    -293.2342341   1.529   1.474  12.768   6.187
  12     -293.2342341  2.4902        -290.7440273  5.1734        -295.9173869   8.792   8.267   4.658  16.958
   5     -295.9173869  4.2156        -291.7018283 0.91879        -292.6206145  10.378   6.294   9.106   8.675
  10     -292.6206145 0.18294        -292.4376766  1.1700        -293.6077238   4.323   3.843   5.062  15.608
   6     -293.6077238  2.5835        -291.0242547  3.1180        -294.1422523   7.243   6.830   6.492  12.168
   9     -294.1422523 0.24565        -293.8965998 0.27623        -294.1728347   3.957   3.780   6.634  11.909
   7     -294.1728347 0.43288        -293.7399549  1.5057        -295.2456224   5.404   4.823  17.784   4.442
   1     -295.2456224 0.70701        -294.5386109 0.83128E-03    -294.5394422   3.520   3.439   8.513   9.280

 Number of TS in the path       =     11
 Number of cycles               =      8

 Elapsed time=                                37.03
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             41811 time=          23.67 %= 63.9
 OPTIM> # of energy+gradient+Hessian calls=       526 time=           0.58 %=  1.6
