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

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp34.ch.
                 Created on  5/28/12 at 12:12: 3 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>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -291.6616450     RMS force=    0.9072009528E-06
 OPTIM> Final energy  =    -289.4440445     RMS force=    0.9288028499E-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=     8454.2    
 decide> The unconnected minima in the chain and their distances are:
     2       20.37     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4469 Dev= 1.87% S= 25.10 time= 0.78
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=   1.83

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     540 steps. Energy=    -295.7527847       time=       0.45
 Minus side of path:                     595 steps. Energy=    -295.8880239       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7527847  4.2897         -291.4630990  4.4249         -295.8880239  18.706  15.059   3.296  23.972
        *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:                     500 steps. Energy=    -289.4440445       time=       0.42
 Minus side of path:                     499 steps. Energy=    -295.8841731       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4440445 0.18944         -289.2546042  6.6296         -295.8841731   6.858   6.579   4.298  18.380
        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      4 steps with      2 missing connections, weight=     1473.7    
 decide> The unconnected minima in the chain and their distances are:
     5        5.56     4     3       10.92     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8065 Dev= 0.80% S= 8.37 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     482 steps. Energy=    -294.8695125       time=       0.40
 Minus side of path:                     505 steps. Energy=    -294.3560707       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8695125  2.4208         -292.4486668  1.9074         -294.3560707  12.189  11.713   6.589  11.989
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 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      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4255 Dev= 0.12% S= 11.58 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     517 steps. Energy=    -295.7527847       time=       0.43
 Minus side of path:                     504 steps. Energy=    -291.6616450       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7527847  5.4122         -290.3406228  1.3210         -291.6616450  12.109  10.928   5.084  15.540
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     343.23    
 decide> The unconnected minima in the chain and their distances are:
     5        5.56     4 
 

 tryconnect> 420-iteration DNEB run for minima 4_S and 5_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 420 RMS= 0.4118 Dev= 2.25% S= 17.40 time= 2.99
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=   1.77

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     510 steps. Energy=    -297.8094388       time=       0.43
 Minus side of path:                     497 steps. Energy=    -297.8847576       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388  4.8785         -292.9309424  4.9538         -297.8847576   9.715   6.464  13.071   6.044
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     492 steps. Energy=    -297.8094388       time=       0.41
 Minus side of path:                     493 steps. Energy=    -295.8880239       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388  3.7047         -294.1047683  1.7833         -295.8880239  11.645  10.795   6.412  12.320
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     132.81    
 decide> The unconnected minima in the chain and their distances are:
     5        2.83    11    11        4.79     4 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0268 Dev= 0.03% S= 2.83 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     416 steps. Energy=    -295.8841731       time=       0.33
 Minus side of path:                     463 steps. Energy=    -295.8880239       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731 0.23832         -295.6458574 0.24217         -295.8880239   2.864   2.829   2.208  35.779
        Known (#5)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3061 Dev= 1.22% S= 7.68 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.79
 isnewts> transition state is the same as number        6 energy=     -294.1047682577
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     515 steps. Energy=    -297.8094388       time=       0.44
 Minus side of path:                     513 steps. Energy=    -295.8880239       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388  3.7047         -294.1047683  1.7833         -295.8880239  11.752  10.934   5.400  14.630
        Known (#10)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     220.33    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     4 
 

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_S and 11_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 385 RMS= 0.1721 Dev= 6.76% S= 13.73 time= 2.80
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   1.85
 isnewts> transition state is the same as number        3 energy=     -292.4486667968
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     548 steps. Energy=    -294.3560707       time=       0.47
 Minus side of path:                     523 steps. Energy=    -297.8094388       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3560707  2.6765         -291.6796098  6.1298         -297.8094388  11.788   6.385  11.591   6.816
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     503 steps. Energy=    -294.8695125       time=       0.42
 Minus side of path:                     510 steps. Energy=    -294.3560707       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8695125  2.4208         -292.4486668  1.9074         -294.3560707  12.192  11.721   6.461  12.227
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     330.49    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     4 
 

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 4_S and 11_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 700 RMS= 0.3218 Dev= 3.78% S= 16.88 time= 8.22
 Following    2 images are candidates for TS:    8   17  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=   1.80
 isnewts> transition state is the same as number        9 energy=     -291.6796098209
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -294.1047682576
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     565 steps. Energy=    -294.3560707       time=       0.49
 Minus side of path:                     511 steps. Energy=    -297.8094388       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3560707  2.6765         -291.6796098  6.1298         -297.8094388  11.788   6.386  11.546   6.842
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     351.26    
 decide> The unconnected minima in the chain and their distances are:
    10        4.23     7     6        6.51     4 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3426 Dev= 0.51% S= 4.63 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     506 steps. Energy=    -297.8847576       time=       0.42
 Minus side of path:                     478 steps. Energy=    -294.3560707       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8847576  3.6853         -294.1994335 0.15664         -294.3560707   9.057   8.217   6.557  12.048
        Known (#9)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5983 Dev= 0.31% S= 9.24 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     522 steps. Energy=    -294.3560707       time=       0.44
 Minus side of path:                     530 steps. Energy=    -292.8163380       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3560707  4.1504         -290.2056234  2.6107         -292.8163380  11.588   9.442  10.241   7.714
        Known (#7)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     514.84    
 decide> The unconnected minima in the chain and their distances are:
     5        5.56     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1323 Dev= 4.10% S= 17.62 time= 10.91
 Following    2 images are candidates for TS:   12   19  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=   1.54
 isnewts> transition state is the same as number        5 energy=     -292.9309424097
 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:                     529 steps. Energy=    -297.8094388       time=       0.45
 Minus side of path:                     517 steps. Energy=    -297.8847576       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388  4.8785         -292.9309424  4.9538         -297.8847576   9.716   6.469  12.888   6.130
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     460 steps. Energy=    -295.8841731       time=       0.38
 Minus side of path:                     472 steps. Energy=    -293.5736524       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731  3.4622         -292.4220082  1.1516         -293.5736524   5.749   5.465   6.503  12.148
        Known (#5)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     452.31    
 decide> The unconnected minima in the chain and their distances are:
    13        7.68     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0046 Dev= 0.82% S= 10.30 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.04

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     531 steps. Energy=    -292.8087253       time=       0.46
 Minus side of path:                     542 steps. Energy=    -297.8094388       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8087253  2.5128         -290.2958853  7.5136         -297.8094388  15.666  12.568  12.657   6.242
        *NEW* (Placed in 14)                                    Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     617.18    
 decide> The unconnected minima in the chain and their distances are:
     2        8.51     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2190 Dev= 2.51% S= 10.35 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     473 steps. Energy=    -295.8841731       time=       0.39
 Minus side of path:                     472 steps. Energy=    -293.5736524       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731  3.4622         -292.4220082  1.1516         -293.5736524   5.750   5.465   6.500  12.153
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     132.55    
 decide> The unconnected minima in the chain and their distances are:
     5        4.79    15    15        2.83     4 
 

 checkpair> Energies of the minima in the pair     5   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5837 Dev= 0.64% S= 7.67 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.77
 isnewts> transition state is the same as number       15 energy=     -292.4220081987
 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:                     469 steps. Energy=    -295.8841731       time=       0.39
 Minus side of path:                     471 steps. Energy=    -293.5736524       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731  3.4622         -292.4220082  1.1516         -293.5736524   5.750   5.465   6.493  12.167
        Known (#5)                                              Known (#13)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0395 Dev= 0.02% S= 2.83 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     424 steps. Energy=    -295.8841731       time=       0.34
 Minus side of path:                     470 steps. Energy=    -295.8880239       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8841731 0.23832         -295.6458574 0.24217         -295.8880239   2.864   2.829   2.208  35.778
        Known (#15)                                             Known (#4)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.01    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    16 
 

 checkpair> Energies of the minima in the pair    13   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0683 Dev= 1.24% S= 7.70 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.36

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     519 steps. Energy=    -297.8094388       time=       0.44
 Minus side of path:                     523 steps. Energy=    -292.8163380       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388  5.7044         -292.1050832 0.71125         -292.8163380  14.063  12.460  10.572   7.473
        Known (#10)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     171.61    
 decide> The unconnected minima in the chain and their distances are:
    11        5.56    15 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6594 Dev= 0.80% S= 8.30 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     468 steps. Energy=    -293.5736524       time=       0.39
 Minus side of path:                     502 steps. Energy=    -294.3560707       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5736524 0.31941         -293.2542420  1.1018         -294.3560707   5.613   5.579   2.883  27.405
        Known (#16)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     80.723    
 decide> The unconnected minima in the chain and their distances are:
    17        1.70    14     8        4.23    18 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3217 Dev= 1.67% S= 2.30 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     513 steps. Energy=    -292.8087253       time=       0.42
 Minus side of path:                     523 steps. Energy=    -292.8163380       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8087253  3.4137         -289.3950469  3.4213         -292.8163380   2.570   1.704  67.255   1.175
        Known (#14)                                             Known (#17)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4327 Dev= 0.44% S= 4.65 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     503 steps. Energy=    -297.8847576       time=       0.42
 Minus side of path:                     497 steps. Energy=    -294.3560707       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8847576  3.6853         -294.1994335 0.15664         -294.3560707   9.057   8.217   6.558  12.047
        *NEW* (Placed in 19)                                    Known (#18)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     98.363    
 decide> The unconnected minima in the chain and their distances are:
     8        4.62    19 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2513 Dev= 0.10% S= 4.68 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     495 steps. Energy=    -297.8094388       time=       0.41
 Minus side of path:                     487 steps. Energy=    -297.8847576       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8094388 0.98022         -296.8292166  1.0555         -297.8847576   4.985   4.616   5.854  13.495
        Known (#8)                                              Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -291.6616450  1.3210        -290.3406228  5.4122        -295.7527847  12.109  10.928   5.084  15.540
   1     -295.7527847  4.2897        -291.4630990  4.4249        -295.8880239  18.706  15.059   3.296  23.972
  19     -295.8880239 0.24217        -295.6458574 0.23832        -295.8841731   2.864   2.829   2.208  35.778
  17     -295.8841731  3.4622        -292.4220082  1.1516        -293.5736524   5.750   5.465   6.500  12.153
  21     -293.5736524 0.31941        -293.2542420  1.1018        -294.3560707   5.613   5.579   2.883  27.405
  23     -294.3560707 0.15664        -294.1994335  3.6853        -297.8847576   9.057   8.217   6.558  12.047
  24     -297.8847576  1.0555        -296.8292166 0.98022        -297.8094388   4.985   4.616   5.854  13.495
  16     -297.8094388  7.5136        -290.2958853  2.5128        -292.8087253  15.666  12.568  12.657   6.242
  22     -292.8087253  3.4137        -289.3950469  3.4213        -292.8163380   2.570   1.704  67.255   1.175
  20     -292.8163380 0.71125        -292.1050832  5.7044        -297.8094388  14.063  12.460  10.572   7.473
   6     -297.8094388  3.7047        -294.1047683  1.7833        -295.8880239  11.645  10.795   6.412  12.320
   7     -295.8880239 0.24217        -295.6458574 0.23832        -295.8841731   2.864   2.829   2.208  35.779
   2     -295.8841731  6.6296        -289.2546042 0.18944        -289.4440445   6.858   6.579   4.298  18.380

 Number of TS in the path       =     13
 Number of cycles               =     15

 Elapsed time=                                69.55
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             83124 time=          46.41 %= 66.7
 OPTIM> # of energy+gradient+Hessian calls=       914 time=           1.04 %=  1.5
