
 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 11:55:28 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=    -297.5163877     RMS force=    0.9999373215E-06
 OPTIM> Final energy  =    -284.1966262     RMS force=    0.8114358453E-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=     4587.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.62     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.8102 Dev= 0.27% S= 18.73 time= 0.35
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     449 steps. Energy=    -296.1356096       time=       0.38
 Minus side of path:                     441 steps. Energy=    -296.1763251       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096 0.99453         -295.1410792  1.0352         -296.1763251   2.668   2.504  27.641   2.858
        *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=     7807.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.16     3     3       12.19     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.3504 Dev= 0.51% S= 20.75 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     434 steps. Energy=    -298.9779488       time=       0.37
 Minus side of path:                     367 steps. Energy=    -298.0864036       time=       0.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9779488 0.91707         -298.0608838 0.25520E-01     -298.0864036   4.762   4.663   7.909   9.989
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.8805 Dev= 0.11% S= 13.26 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     499 steps. Energy=    -295.3452315       time=       0.42
 Minus side of path:                     505 steps. Energy=    -296.1356096       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3452315  4.6107         -290.7344880  5.4011         -296.1356096   8.722   6.573   9.113   8.669
        *NEW* (Placed in 7)                                     Known (#3)
 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=     3694.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.03     6     6        6.73     7     7        8.56     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.4649 Dev= 0.48% S= 14.99 time= 0.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     462 steps. Energy=    -289.7491199       time=       0.38
 Minus side of path:                     498 steps. Energy=    -288.2595323       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199  2.4106         -287.3384868 0.92105         -288.2595323   6.943   4.360  12.722   6.210
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3169 Dev= 0.25% S= 7.16 time= 0.09
 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 5 ...
 Plus  side of path:                     442 steps. Energy=    -295.3452315       time=       0.36
 Minus side of path:                     496 steps. Energy=    -297.3561118       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3452315 0.16599E-04     -295.3452149  2.0109         -297.3561118   3.212   3.186  18.825   4.197
        Known (#7)                                              *NEW* (Placed in 10)
 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      10.00000000    
 Double-ended search iterations= 70 RMS= 0.7211 Dev= 2.17% S= 9.18 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     447 steps. Energy=    -297.0102490       time=       0.36
 Minus side of path:                     469 steps. Energy=    -297.5163877       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0102490  1.9450         -295.0652543  2.4511         -297.5163877   9.945   8.788   7.784  10.149
        *NEW* (Placed in 11)                                    Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      4 missing connections, weight=     1841.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     8     8        6.57     6     6        5.39    10    10        6.45    11 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5385 Dev= 0.15% S= 10.79 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.39

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     434 steps. Energy=    -288.9754484       time=       0.35
 Minus side of path:                     444 steps. Energy=    -289.1951488       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9754484 0.40801         -288.5674359 0.62771         -289.1951488   3.225   3.036   4.014  19.682
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5779 Dev= 0.74% S= 7.25 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     437 steps. Energy=    -298.0864036       time=       0.35
 Minus side of path:                     553 steps. Energy=    -290.7273986       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0864036  11.013         -287.0733825  3.6540         -290.7273986  11.344   8.453   7.741  10.206
        Known (#6)                                              *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1696 Dev= 0.04% S= 5.73 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     438 steps. Energy=    -297.3561118       time=       0.35
 Minus side of path:                     453 steps. Energy=    -298.0864036       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3561118 0.64843         -296.7076863  1.3787         -298.0864036   6.546   5.393   8.675   9.107
        Known (#10)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.6622 Dev= 1.03% S= 7.09 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        247
 DNEB run yielded 1 true transition state(s) time=   4.87

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     447 steps. Energy=    -297.1179669       time=       0.36
 Minus side of path:                     425 steps. Energy=    -297.0102490       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1179669 0.38452         -296.7334504 0.27680         -297.0102490   3.806   3.669   7.034  11.231
        *NEW* (Placed in 15)                                    Known (#11)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1799.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.46    13    12        8.69    11 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3611 Dev= 0.72% S= 11.54 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     470 steps. Energy=    -284.1966262       time=       0.39
 Minus side of path:                     546 steps. Energy=    -290.0605911       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.1966262  2.4944         -281.7022429  8.3583         -290.0605911  12.204  10.725   2.025  39.007
        Known (#2)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.2517 Dev= 2.41% S= 12.17 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     430 steps. Energy=    -292.1912699       time=       0.35
 Minus side of path:                     490 steps. Energy=    -294.3853815       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1912699  2.7667         -289.4245727  4.9608         -294.3853815  12.075  11.293   4.601  17.170
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     443.52    
 decide> The unconnected minima in the chain and their distances are:
    16        3.76    14     7        7.31    11 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0413 Dev= 0.09% S= 3.77 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     428 steps. Energy=    -290.0605911       time=       0.35
 Minus side of path:                     454 steps. Energy=    -290.7273986       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0605911 0.44133E-01     -290.0164578 0.71094         -290.7273986   3.945   3.760   7.623  10.363
        Known (#16)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.6776 Dev= 1.58% S= 7.96 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.58
 isnewts> transition state is the same as number        6 energy=     -295.0652543444
 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:                     454 steps. Energy=    -297.0102490       time=       0.37
 Minus side of path:                     481 steps. Energy=    -297.5163877       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0102490  1.9450         -295.0652543  2.4511         -297.5163877   9.945   8.789   7.743  10.203
        Known (#11)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     391.92    
 decide> The unconnected minima in the chain and their distances are:
    10        7.32    15 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.0986 Dev= 2.70% S= 7.86 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.65
 isnewts> transition state is the same as number       10 energy=     -296.7334503823
 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:                     444 steps. Energy=    -297.0102490       time=       0.36
 Minus side of path:                     457 steps. Energy=    -297.1179669       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0102490 0.27680         -296.7334504 0.38452         -297.1179669   3.806   3.669   7.029  11.239
        Known (#11)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     466.12    
 decide> The unconnected minima in the chain and their distances are:
     6        7.75    11 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 1.0390 Dev= 2.90% S= 8.28 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        209
 DNEB run yielded 1 true transition state(s) time=   4.33
 isnewts> transition state is the same as number       10 energy=     -296.7334503823
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     536.18    
 decide> The unconnected minima in the chain and their distances are:
    10        6.45    11 
 

 tryconnect> 490-iteration DNEB run for minima 10_F and 11_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 490 RMS= 0.0881 Dev= 5.53% S= 10.34 time= 4.01
 Following    2 images are candidates for TS:    4   11  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=   1.04
 isnewts> transition state is the same as number        9 energy=     -296.7076863464
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     453 steps. Energy=    -298.0864036       time=       0.37
 Minus side of path:                     443 steps. Energy=    -297.3561118       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0864036  1.3787         -296.7076863 0.64843         -297.3561118   6.547   5.397   8.591   9.196
        Known (#6)                                              Known (#10)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     449 steps. Energy=    -294.1949139       time=       0.37
 Minus side of path:                     470 steps. Energy=    -298.0864036       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1949139  5.3233         -288.8716211  9.2148         -298.0864036   9.648   8.225  11.781   6.706
        *NEW* (Placed in 19)                                    Known (#6)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     209.74    
 decide> The unconnected minima in the chain and their distances are:
    19        5.94    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1790 Dev= 0.43% S= 6.06 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     420 steps. Energy=    -294.1949139       time=       0.34
 Minus side of path:                     440 steps. Energy=    -297.0102490       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1949139 0.33511         -293.8598010  3.1504         -297.0102490   6.079   5.942   6.769  11.671
        Known (#19)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -297.5163877  2.4511        -295.0652543  1.9450        -297.0102490   9.945   8.788   7.784  10.149
  18     -297.0102490  3.1504        -293.8598010 0.33511        -294.1949139   6.079   5.942   6.769  11.671
  17     -294.1949139  5.3233        -288.8716211  9.2148        -298.0864036   9.648   8.225  11.781   6.706
   8     -298.0864036  11.013        -287.0733825  3.6540        -290.7273986  11.344   8.453   7.741  10.206
  13     -290.7273986 0.71094        -290.0164578 0.44133E-01    -290.0605911   3.945   3.760   7.623  10.363
  11     -290.0605911  8.3583        -281.7022429  2.4944        -284.1966262  12.204  10.725   2.025  39.007

 Number of TS in the path       =      6
 Number of cycles               =     10

 Elapsed time=                                43.93
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             39855 time=          22.64 %= 51.5
 OPTIM> # of energy+gradient+Hessian calls=      1014 time=           1.19 %=  2.7
