
 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 12:18:52 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=    -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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.6866 Dev= 1.66% S= 18.66 time= 0.35
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     452 steps. Energy=    -296.1356096       time=       0.37
 Minus side of path:                     460 steps. Energy=    -296.1763251       time=       0.39

         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  27.643   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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.2309 Dev= 0.84% S= 21.17 time= 0.55
 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:                     472 steps. Energy=    -287.4280997       time=       0.39
 Minus side of path:                     460 steps. Energy=    -286.9525793       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.4280997 0.61103         -286.8170706 0.13551         -286.9525793   3.944   3.753   7.539  10.478
        *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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.9319 Dev= 1.06% S= 13.29 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:                     511 steps. Energy=    -296.1356096       time=       0.43
 Minus side of path:                     505 steps. Energy=    -295.3452315       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096  5.4011         -290.7344880  4.6107         -295.3452315   8.721   6.573   9.119   8.664
        Known (#3)                                              *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      4 steps with      3 missing connections, weight=     3475.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.46     6     6        9.71     3     7        8.56     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4193 Dev= 0.22% S= 13.08 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     459 steps. Energy=    -289.7491199       time=       0.38
 Minus side of path:                     495 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  12.720   6.211
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U 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= 0.6849 Dev= 0.46% S= 10.17 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     464 steps. Energy=    -286.9525793       time=       0.38
 Minus side of path:                     562 steps. Energy=    -296.1356096       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.9525793 0.28326E-01     -286.9242533  9.2114         -296.1356096  10.218   9.716   3.486  22.664
        Known (#6)                                              Known (#3)
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.4368 Dev= 1.93% S= 9.15 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     451 steps. Energy=    -297.0102490       time=       0.36
 Minus side of path:                     470 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   8.786   7.816  10.107
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1701.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     8     8        5.63     6     7        7.31    10 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2322 Dev= 0.68% S= 10.70 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.20
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     469 steps. Energy=    -289.7491199       time=       0.39
 Minus side of path:                     501 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   4.361  12.713   6.214
        Known (#8)                                              Known (#9)
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.3652 Dev= 0.21% S= 5.71 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     452 steps. Energy=    -298.9779488       time=       0.37
 Minus side of path:                     472 steps. Energy=    -290.7273986       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9779488  11.287         -287.6904967  3.0369         -290.7273986   8.555   6.811  15.300   5.163
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 4.8946 Dev= 2.06% S= 8.03 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.61
 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 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     451 steps. Energy=    -297.0102490       time=       0.37
 Minus side of path:                     468 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   8.789   7.742  10.204
        Known (#10)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     2244.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.96     9     8        4.94    12    12        4.78     5     3        8.87    10 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 6.4946 Dev= 2.26% S= 11.51 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.25
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1797 Dev= 0.17% S= 4.97 time= 0.09
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     389 steps. Energy=    -289.7491199       time=       0.31
 Minus side of path:                     477 steps. Energy=    -290.7273986       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199 0.13706E-01     -289.7354136 0.99199         -290.7273986   5.033   4.937   7.852  10.061
        Known (#8)                                              Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1586 Dev= 0.50% S= 4.84 time= 0.09
 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=   5.20

 tryconnect> 70-iteration DNEB run for minima 3_U and 10_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.8982 Dev= 1.26% S= 9.43 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     477 steps. Energy=    -294.3853815       time=       0.39
 Minus side of path:                     439 steps. Energy=    -297.0102490       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3853815  1.0587         -293.3266752  3.6836         -297.0102490   6.492   6.273   5.674  13.924
        *NEW* (Placed in 13)                                    Known (#10)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     2315.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.79    12    12        4.78     5     3        7.71    13 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 12_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5896 Dev= 0.37% S= 12.25 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   1.20
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 350-iteration DNEB run for minima 5_U and 12_U using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0216 Dev= 2.35% S= 6.32 time= 2.12
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     437 steps. Energy=    -298.9779488       time=       0.35
 Minus side of path:                     367 steps. Energy=    -298.0864036       time=       0.28

         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
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.9132 Dev= 2.14% S= 8.37 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     506 steps. Energy=    -296.1356096       time=       0.42
 Minus side of path:                     411 steps. Energy=    -298.0864036       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096  2.7625         -293.3730714  4.7133         -298.0864036   9.795   7.744   7.580  10.422
        Known (#3)                                              Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2731.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     8    14        7.75    10 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 8_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0786 Dev= 4.37% S= 12.41 time= 11.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     465 steps. Energy=    -290.5464070       time=       0.39
 Minus side of path:                     424 steps. Energy=    -288.7886263       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5464070  2.3194         -288.2270003 0.56163         -288.7886263   6.838   5.596   7.360  10.734
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.0306 Dev= 2.65% S= 8.32 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     425 steps. Energy=    -297.0102490       time=       0.34
 Minus side of path:                     436 steps. Energy=    -297.1179669       time=       0.35

         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   7.034  11.231
        Known (#10)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     2037.1    
 decide> The unconnected minima in the chain and their distances are:
     2        7.94    15    16        9.98     9     7        8.16    17 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3520 Dev= 0.30% S= 8.14 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     513 steps. Energy=    -290.6495483       time=       0.44
 Minus side of path:                     447 steps. Energy=    -284.1966262       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6495483  7.3843         -283.2652648 0.93136         -284.1966262   7.879   7.420   2.600  30.387
        *NEW* (Placed in 18)                                    Known (#2)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_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= 4.8309 Dev= 0.32% S= 10.39 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     442 steps. Energy=    -288.7886263       time=       0.36
 Minus side of path:                     534 steps. Energy=    -288.2595323       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7886263  2.6195         -286.1690843  2.0904         -288.2595323  10.785   9.991   3.796  20.810
        Known (#16)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 17_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.3605 Dev= 1.66% S= 8.73 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     445 steps. Energy=    -297.1179669       time=       0.36
 Minus side of path:                     516 steps. Energy=    -296.8312323       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1179669  1.9294         -295.1885499  1.6427         -296.8312323  10.482   8.797   7.440  10.618
        Known (#17)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     606.24    
 decide> The unconnected minima in the chain and their distances are:
    18        2.50    15    14        8.39    17 
 

 tryconnect> 70-iteration DNEB run for minima 15_U and 18_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0199 Dev= 0.03% S= 2.51 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   0.37

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     423 steps. Energy=    -290.6495483       time=       0.34
 Minus side of path:                     426 steps. Energy=    -290.5464070       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6495483 0.18378         -290.4657715 0.80635E-01     -290.5464070   2.514   2.505   6.034  13.092
        Known (#18)                                             Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_F and 17_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.4649 Dev= 2.44% S= 8.92 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number       15 energy=     -296.7334503823
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     443 steps. Energy=    -297.0102490       time=       0.36
 Minus side of path:                     450 steps. Energy=    -297.1179669       time=       0.36

         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 (#10)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     656.19    
 decide> The unconnected minima in the chain and their distances are:
    14        8.69    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7276 Dev= 1.42% S= 9.35 time= 0.09
 Following    1 images are candidates for TS:    2  
 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       13 energy=     -293.3730713797
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     516 steps. Energy=    -296.1356096       time=       0.43
 Minus side of path:                     417 steps. Energy=    -298.0864036       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096  2.7625         -293.3730714  4.7133         -298.0864036  11.129   9.129   3.974  19.879
        Known (#3)                                              Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     663.37    
 decide> The unconnected minima in the chain and their distances are:
     4        8.72    13 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 2.4991 Dev= 2.08% S= 9.66 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number        1 energy=     -295.1410791988
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     451 steps. Energy=    -296.1763251       time=       0.37
 Minus side of path:                     448 steps. Energy=    -296.1356096       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1763251  1.0352         -295.1410792 0.99453         -296.1356096   2.668   2.505  27.688   2.853
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     705.52    
 decide> The unconnected minima in the chain and their distances are:
     7        8.90    19 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 19_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.9463 Dev= 1.58% S= 9.50 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     445 steps. Energy=    -297.5163877       time=       0.36
 Minus side of path:                     412 steps. Energy=    -296.8312323       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5163877 0.69712         -296.8192667 0.11966E-01     -296.8312323   2.829   2.762   6.675  11.835
        Known (#1)                                              Known (#19)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     761.78    
 decide> The unconnected minima in the chain and their distances are:
     6        9.13    13 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 4.8786 Dev= 1.39% S= 9.71 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     506 steps. Energy=    -294.2827698       time=       0.42
 Minus side of path:                     470 steps. Energy=    -286.9525793       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2827698  9.8555         -284.4273191  2.5253         -286.9525793  10.916   8.002  10.727   7.364
        *NEW* (Placed in 20)                                    Known (#6)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     27.527    
 decide> The unconnected minima in the chain and their distances are:
    20        3.02    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 20_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0476 Dev= 0.24% S= 3.04 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     478 steps. Energy=    -294.3853815       time=       0.39
 Minus side of path:                     500 steps. Energy=    -294.6097924       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3853815 0.18233         -294.2030544 0.40674         -294.6097924   5.022   4.848   6.957  11.356
        Known (#13)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     32.315    
 decide> The unconnected minima in the chain and their distances are:
    20        3.19    21 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 21_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0607 Dev= 0.06% S= 3.20 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     463 steps. Energy=    -294.2827698       time=       0.41
 Minus side of path:                     493 steps. Energy=    -294.6097924       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2827698 0.21349E-01     -294.2614208 0.34837         -294.6097924   3.626   3.186   7.185  10.995
        Known (#20)                                             Known (#21)
 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   8.786   7.816  10.107
  11     -297.0102490  3.6836        -293.3266752  1.0587        -294.3853815   6.492   6.273   5.674  13.924
  25     -294.3853815 0.18233        -294.2030544 0.40674        -294.6097924   5.022   4.848   6.957  11.356
  26     -294.6097924 0.34837        -294.2614208 0.21349E-01    -294.2827698   3.626   3.186   7.185  10.995
  24     -294.2827698  9.8555        -284.4273191  2.5253        -286.9525793  10.916   8.002  10.727   7.364
   5     -286.9525793 0.28326E-01    -286.9242533  9.2114        -296.1356096  10.218   9.716   3.486  22.664
  13     -296.1356096  2.7625        -293.3730714  4.7133        -298.0864036   9.795   7.744   7.580  10.422
  12     -298.0864036 0.25520E-01    -298.0608838 0.91707        -298.9779488   4.762   4.663   7.909   9.989
   8     -298.9779488  11.287        -287.6904967  3.0369        -290.7273986   8.555   6.811  15.300   5.163
  10     -290.7273986 0.99199        -289.7354136 0.13706E-01    -289.7491199   5.033   4.937   7.852  10.061
   4     -289.7491199  2.4106        -287.3384868 0.92105        -288.2595323   6.943   4.360  12.720   6.211
  17     -288.2595323  2.0904        -286.1690843  2.6195        -288.7886263  10.785   9.991   3.796  20.810
  14     -288.7886263 0.56163        -288.2270003  2.3194        -290.5464070   6.838   5.596   7.360  10.734
  19     -290.5464070 0.80635E-01    -290.4657715 0.18378        -290.6495483   2.514   2.505   6.034  13.092
  16     -290.6495483  7.3843        -283.2652648 0.93136        -284.1966262   7.879   7.420   2.600  30.387

 Number of TS in the path       =     15
 Number of cycles               =     15

 Elapsed time=                                67.24
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             68854 time=          39.30 %= 58.4
 OPTIM> # of energy+gradient+Hessian calls=      1279 time=           1.48 %=  2.2
