
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp32.ch.
                 Created on  5/28/12 at 11:43: 4 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -294.6813801     RMS force=    0.8462475769E-06
 OPTIM> Final energy  =    -292.9743202     RMS force=    0.8477082648E-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=     1151.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.48     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.8124 Dev= 1.18% S= 16.55 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     496 steps. Energy=    -294.2800178       time=       0.39
 Minus side of path:                     491 steps. Energy=    -297.9705055       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2800178  2.9626         -291.3174330  6.6531         -297.9705055  10.900  10.133   5.974  13.223
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1200.9    
 decide> The unconnected minima in the chain and their distances are:
     2        8.90     4     4        7.92     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8196 Dev= 0.59% S= 9.23 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     561 steps. Energy=    -295.2085793       time=       0.45
 Minus side of path:                     488 steps. Energy=    -292.9743202       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2085793  4.5719         -290.6366319  2.3377         -292.9743202  13.327  12.629   4.387  18.009
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7930 Dev= 2.10% S= 8.90 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     492 steps. Energy=    -295.5680312       time=       0.39
 Minus side of path:                     596 steps. Energy=    -296.2053031       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5680312  4.1192         -291.4488171  4.7565         -296.2053031   8.217   6.874   3.749  21.075
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      3 missing connections, weight=     1815.4    
 decide> The unconnected minima in the chain and their distances are:
     2        8.90     4     4        5.94     7     7        5.83     1 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 4_U using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 700 RMS= 0.1037 Dev= 4.92% S= 12.39 time= 7.59
 Following    2 images are candidates for TS:    5   16  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   1.05
 isnewts> transition state is the same as number        2 energy=     -290.6366319478
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     571 steps. Energy=    -295.2085793       time=       0.45
 Minus side of path:                     500 steps. Energy=    -292.9743202       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2085793  4.5719         -290.6366319  2.3377         -292.9743202  13.326  12.629   4.387  18.006
        Known (#5)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     454 steps. Energy=    -296.8947298       time=       0.35
 Minus side of path:                     457 steps. Energy=    -297.9705055       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8947298  4.4629         -292.4318474  5.5387         -297.9705055   6.401   3.263   4.334  18.230
        *NEW* (Placed in 8)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.6398 Dev= 1.20% S= 6.59 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        228
 DNEB run yielded 1 true transition state(s) time=   4.33

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     507 steps. Energy=    -297.9705055       time=       0.40
 Minus side of path:                     475 steps. Energy=    -295.2936727       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9705055  3.7848         -294.1857137  1.1080         -295.2936727   8.142   6.307   7.295  10.830
        Known (#4)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.5663 Dev= 0.24% S= 6.17 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     596 steps. Energy=    -296.2053031       time=       0.51
 Minus side of path:                     481 steps. Energy=    -295.5680312       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2053031  5.2641         -290.9412259  4.6268         -295.5680312   8.679   6.800   3.408  23.181
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     834.14    
 decide> The unconnected minima in the chain and their distances are:
     2        7.43     8     9        7.51     1 
 

 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= 0.8667 Dev= 0.42% S= 7.54 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.61
 isnewts> transition state is the same as number        2 energy=     -290.6366319478
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.4053 Dev= 1.58% S= 12.92 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     517 steps. Energy=    -296.2053031       time=       0.42
 Minus side of path:                     564 steps. Energy=    -294.2800178       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2053031  9.3227         -286.8825857  7.3974         -294.2800178   9.993   7.818   8.765   9.013
        Known (#7)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1216.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.43     8     7        5.83     1 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 8_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 595 RMS= 0.0121 Dev= 5.38% S= 9.57 time= 5.47
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.52
 isnewts> transition state is the same as number        2 energy=     -290.6366319478
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 455-iteration DNEB run for minima 1_S and 7_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 455 RMS= 0.3066 Dev= 9.16% S= 10.00 time= 3.34
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   1.09
 isnewts> transition state is the same as number        7 energy=     -290.9412259282
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     479 steps. Energy=    -294.6813801       time=       0.38
 Minus side of path:                     491 steps. Energy=    -295.5680312       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6813801  1.7057         -292.9757025  2.5923         -295.5680312   7.783   7.499   1.824  43.304
        Known (#1)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     588 steps. Energy=    -296.2053031       time=       0.50
 Minus side of path:                     487 steps. Energy=    -295.5680312       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2053031  5.2641         -290.9412259  4.6268         -295.5680312   8.789   6.912   3.688  21.423
        Known (#7)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     874.64    
 decide> The unconnected minima in the chain and their distances are:
     2        9.56     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.9503 Dev= 0.40% S= 9.98 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number        2 energy=     -290.6366319478
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1229.8    
 decide> The unconnected minima in the chain and their distances are:
     2        7.43     8 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 8_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.0680 Dev= 4.94% S= 8.93 time= 9.99
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        155
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     720 steps. Energy=    -295.2085793       time=       0.62
 Minus side of path:                     551 steps. Energy=    -286.6475773       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2085793  8.7814         -286.4272071 0.22037         -286.6475773  30.235  28.593   1.993  39.630
        Known (#5)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1749.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.56     9 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 9_S using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 735 RMS= 0.0647 Dev= 6.72% S= 19.82 time= 8.37
 Following    3 images are candidates for TS:    4   11   19  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         10
 DNEB run yielded 3 true transition state(s) time=   1.50
 isnewts> transition state is the same as number        2 energy=     -290.6366319478
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        5 energy=     -292.4318474044
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -294.1857136830
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     460 steps. Energy=    -297.9705055       time=       0.35
 Minus side of path:                     467 steps. Energy=    -296.8947298       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9705055  5.5387         -292.4318474  4.4629         -296.8947298   6.401   3.263   4.331  18.243
        Known (#4)                                              Known (#8)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     513 steps. Energy=    -297.9705055       time=       0.41
 Minus side of path:                     500 steps. Energy=    -295.2936727       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9705055  3.7848         -294.1857137  1.1080         -295.2936727   8.156   6.321   7.212  10.953
        Known (#4)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1818.4    
 decide> The unconnected minima in the chain and their distances are:
     2       12.21     7 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 1.5712 Dev= 1.99% S= 17.90 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.18
 isnewts> transition state is the same as number        1 energy=     -291.3174329502
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     492 steps. Energy=    -297.9705055       time=       0.39
 Minus side of path:                     499 steps. Energy=    -294.2800178       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9705055  6.6531         -291.3174330  2.9626         -294.2800178  10.901  10.135   5.952  13.274
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2000.3    
 decide> The unconnected minima in the chain and their distances are:
     5       12.60     4 
 

 tryconnect> 105-iteration DNEB run for minima 4_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2316 Dev= 0.16% S= 13.10 time= 0.20
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         16
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time=   1.58

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     469 steps. Energy=    -297.9705055       time=       0.36
 Minus side of path:                     530 steps. Energy=    -296.8397357       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9705055  3.6159         -294.3546266  2.4851         -296.8397357  13.946  13.445   4.993  15.822
        Known (#4)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     616 steps. Energy=    -295.2085793       time=       0.51
 Minus side of path:                     433 steps. Energy=    -286.1323468       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2085793  10.565         -284.6440017  1.4883         -286.1323468  24.157  23.855   4.013  19.686
        Known (#5)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     70.359    
 decide> The unconnected minima in the chain and their distances are:
     5        4.13    11 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3841 Dev= 2.10% S= 4.61 time= 0.10
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     495 steps. Energy=    -295.6648467       time=       0.38
 Minus side of path:                     516 steps. Energy=    -295.2085793       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6648467 0.55345         -295.1113919 0.97187E-01     -295.2085793   6.455   6.233  13.701   5.766
        *NEW* (Placed in 13)                                    Known (#5)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     140.72    
 decide> The unconnected minima in the chain and their distances are:
     5        4.13    11 
 

 tryconnect> 315-iteration DNEB run for minima 5_F and 11_S using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.0633 Dev= 5.38% S= 6.05 time= 1.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     526 steps. Energy=    -295.2085793       time=       0.40
 Minus side of path:                     515 steps. Energy=    -296.8397357       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2085793  3.9015         -291.3070336  5.5327         -296.8397357   7.309   4.129   3.156  25.029
        Known (#5)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -294.6813801  1.7057        -292.9757025  2.5923        -295.5680312   7.783   7.499   1.824  43.304
   3     -295.5680312  4.1192        -291.4488171  4.7565        -296.2053031   8.217   6.874   3.749  21.075
   8     -296.2053031  9.3227        -286.8825857  7.3974        -294.2800178   9.993   7.818   8.765   9.013
   1     -294.2800178  2.9626        -291.3174330  6.6531        -297.9705055  10.900  10.133   5.974  13.223
  15     -297.9705055  3.6159        -294.3546266  2.4851        -296.8397357  13.946  13.445   4.993  15.822
  18     -296.8397357  5.5327        -291.3070336  3.9015        -295.2085793   7.309   4.129   3.156  25.029
   2     -295.2085793  4.5719        -290.6366319  2.3377        -292.9743202  13.327  12.629   4.387  18.009

 Number of TS in the path       =      7
 Number of cycles               =     12

 Elapsed time=                                73.64
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            100945 time=          51.58 %= 70.0
 OPTIM> # of energy+gradient+Hessian calls=       884 time=           0.92 %=  1.2
