
 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 12:23:48 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=    -288.5265628     RMS force=    0.8271454013E-06
 OPTIM> Final energy  =    -291.6371306     RMS force=    0.9655167600E-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=     9742.3    
 decide> The unconnected minima in the chain and their distances are:
     2       21.36     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4500 Dev= 2.74% S= 27.56 time= 0.69
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        146
 Converged to TS (number of iterations):         46
 DNEB run yielded 2 true transition state(s) time=   3.29

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     571 steps. Energy=    -294.3161561       time=       0.45
 Minus side of path:                     531 steps. Energy=    -292.9669812       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3161561  2.9507         -291.3654568  1.6015         -292.9669812  16.633  15.741   2.531  31.216
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     510 steps. Energy=    -291.6371306       time=       0.39
 Minus side of path:                     532 steps. Energy=    -291.9949069       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6371306 0.11480         -291.5223275 0.47258         -291.9949069   6.220   5.865  11.414   6.921
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     8583.9    
 decide> The unconnected minima in the chain and their distances are:
     5       20.48     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 5_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.7146 Dev= 2.23% S= 26.49 time= 0.69
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        100
 Converged to TS (number of iterations):        223
 DNEB run yielded 2 true transition state(s) time=   5.68

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     638 steps. Energy=    -292.9669812       time=       0.53
 Minus side of path:                     505 steps. Energy=    -293.9340462       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9669812  2.1148         -290.8521939  3.0819         -293.9340462  15.596  14.945   3.609  21.889
        Known (#4)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     486 steps. Energy=    -292.6554251       time=       0.39
 Minus side of path:                     498 steps. Energy=    -293.7375966       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6554251 0.19644E-03     -292.6552286  1.0824         -293.7375966   2.607   2.588   4.269  18.508
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     5542.4    
 decide> The unconnected minima in the chain and their distances are:
     5        7.59     6     6       17.22     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.7764 Dev= 0.34% S= 8.15 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   1.80

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     503 steps. Energy=    -291.9949069       time=       0.38
 Minus side of path:                     508 steps. Energy=    -293.0039594       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9949069 0.43472         -291.5601888  1.4438         -293.0039594  14.687  14.015   3.552  22.241
        Known (#5)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3646 Dev= 1.05% S= 21.57 time= 0.48
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):        103
 Converged to TS (number of iterations):        190
 DNEB run yielded 2 true transition state(s) time=   8.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     628 steps. Energy=    -290.4140510       time=       0.52
 Minus side of path:                     701 steps. Energy=    -293.2620465       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4140510  3.2486         -287.1654079  6.0966         -293.2620465  18.021  12.441   3.225  24.497
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     508 steps. Energy=    -288.6490562       time=       0.39
 Minus side of path:                     532 steps. Energy=    -294.5326767       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490562 0.64215         -288.0069035  6.5258         -294.5326767  14.576  13.667   3.247  24.329
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     3199.4    
 decide> The unconnected minima in the chain and their distances are:
     5        7.59     6     6        9.34    11    10       11.47     1 
 

 tryconnect> 595-iteration DNEB run for minima 5_F and 6_U using 17 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 595 RMS= 0.0317 Dev= 8.33% S= 11.10 time= 5.27
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     522 steps. Energy=    -293.9340462       time=       0.40
 Minus side of path:                     499 steps. Energy=    -293.9340462       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.754   4.820  19.461   4.059
        *NEW* (Placed in 14)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8646 Dev= 0.37% S= 10.16 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     608 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     518 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.797  14.663   4.774  16.549
        *NEW* (Placed in 15)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.3512 Dev= 0.10% S= 11.71 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     551 steps. Energy=    -290.5582750       time=       0.44
 Minus side of path:                     530 steps. Energy=    -288.1020652       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.8960         -287.6622578 0.43981         -288.1020652   9.790   9.593   3.499  22.576
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     1561.9    
 decide> The unconnected minima in the chain and their distances are:
     5        8.86    14    14        8.50    11    10        5.72    16    17        4.04     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8813 Dev= 0.59% S= 10.83 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     533 steps. Energy=    -293.9340462       time=       0.41
 Minus side of path:                     539 steps. Energy=    -291.9949069       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  4.3483         -289.5857748  2.4091         -291.9949069  11.526   8.898   8.201   9.633
        Known (#14)                                             Known (#5)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6216 Dev= 0.58% S= 8.89 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.05

 tryconnect> 70-iteration DNEB run for minima 10_U and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3754 Dev= 0.29% S= 5.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     517 steps. Energy=    -290.5582750       time=       0.40
 Minus side of path:                     526 steps. Energy=    -290.4140510       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750 0.36295         -290.1953212 0.21873         -290.4140510   5.902   5.721   7.269  10.868
        Known (#16)                                             Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 72 RMS= 0.1218 Dev= 0.32% S= 4.06 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     499 steps. Energy=    -288.1020652       time=       0.39
 Minus side of path:                     522 steps. Energy=    -288.5265628       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1020652 0.18934E-01     -288.0831308 0.44343         -288.5265628   4.246   4.037   7.297  10.826
        Known (#17)                                             Known (#1)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1229.1    
 decide> The unconnected minima in the chain and their distances are:
    14        8.50    11 
 

 tryconnect> 665-iteration DNEB run for minima 11_S and 14_F using 19 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 665 RMS= 0.0797 Dev= 6.08% S= 13.21 time= 6.70
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   1.04

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     495 steps. Energy=    -293.2620465       time=       0.38
 Minus side of path:                     517 steps. Energy=    -293.9362025       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2620465 0.35805E-01     -293.2262411 0.70996         -293.9362025   5.878   5.743   7.033  11.233
        Known (#11)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     610 steps. Energy=    -295.2805367       time=       0.52
 Minus side of path:                     518 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.797  14.663   4.777  16.538
        *NEW* (Placed in 19)                                    Known (#14)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     343.18    
 decide> The unconnected minima in the chain and their distances are:
    14        7.00    18 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 18_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3242 Dev= 1.40% S= 7.30 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     522 steps. Energy=    -288.6065794       time=       0.41
 Minus side of path:                     673 steps. Energy=    -293.9362025       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6065794 0.60921         -287.9973666  5.9388         -293.9362025  22.741  20.398   2.773  28.487
        *NEW* (Placed in 20)                                    Known (#18)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     497.98    
 decide> The unconnected minima in the chain and their distances are:
     6        7.93    18 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 18_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0427 Dev= 0.66% S= 8.69 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number        9 energy=     -289.7527458974
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     628 steps. Energy=    -295.2805367       time=       0.52
 Minus side of path:                     518 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.795  14.662   4.797  16.469
        Known (#15)                                             Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     580.03    
 decide> The unconnected minima in the chain and their distances are:
    19        8.34    18 
 

 tryconnect> 70-iteration DNEB run for minima 18_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.2183 Dev= 0.26% S= 8.71 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   8.49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     686.36    
 decide> The unconnected minima in the chain and their distances are:
    14        7.00    18 
 

 tryconnect> 560-iteration DNEB run for minima 14_F and 18_S using 16 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 560 RMS= 0.2982 Dev= 1.77% S= 7.95 time= 4.76
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number       15 energy=     -289.7527458974
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     623 steps. Energy=    -295.2805367       time=       0.52
 Minus side of path:                     510 steps. Energy=    -293.9340462       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.794  14.661   4.812  16.418
        Known (#19)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     860.68    
 decide> The unconnected minima in the chain and their distances are:
    15        9.51    18 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 18_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5413 Dev= 0.24% S= 11.41 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     549 steps. Energy=    -295.2805367       time=       0.44
 Minus side of path:                     521 steps. Energy=    -293.9362025       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  3.9873         -291.2932303  2.6430         -293.9362025  12.176   9.557   9.185   8.601
        Known (#15)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -288.5265628 0.44343        -288.0831308 0.18934E-01    -288.1020652   4.246   4.037   7.297  10.826
  10     -288.1020652 0.43981        -287.6622578  2.8960        -290.5582750   9.790   9.593   3.499  22.576
  12     -290.5582750 0.36295        -290.1953212 0.21873        -290.4140510   5.902   5.721   7.269  10.868
   6     -290.4140510  3.2486        -287.1654079  6.0966        -293.2620465  18.021  12.441   3.225  24.497
  14     -293.2620465 0.35805E-01    -293.2262411 0.70996        -293.9362025   5.878   5.743   7.033  11.233
  19     -293.9362025  2.6430        -291.2932303  3.9873        -295.2805367  12.176   9.557   9.185   8.601
   9     -295.2805367  5.5278        -289.7527459  4.1813        -293.9340462  15.797  14.663   4.774  16.549
   8     -293.9340462  5.2174        -288.7166404  5.2174        -293.9340462   8.754   4.820  19.461   4.059
  11     -293.9340462  4.3483        -289.5857748  2.4091        -291.9949069  11.526   8.898   8.201   9.633
   2     -291.9949069 0.47258        -291.5223275 0.11480        -291.6371306   6.220   5.865  11.414   6.921

 Number of TS in the path       =     10
 Number of cycles               =     11

 Elapsed time=                                83.00
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             77716 time=          38.89 %= 46.9
 OPTIM> # of energy+gradient+Hessian calls=      1852 time=           2.03 %=  2.4
