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

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp32.ch.
                 Created on  5/28/12 at 12: 9: 5 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.2809226     RMS force=    0.8702136045E-06
 OPTIM> Final energy  =    -292.7861614     RMS force=    0.8087695021E-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=     5554.1    
 decide> The unconnected minima in the chain and their distances are:
     2       17.71     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 301 RMS= 29.4562 Dev= 8.95% S= 29.15 time= 0.89
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         76
 DNEB run yielded 2 true transition state(s) time=   2.56

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     521 steps. Energy=    -289.1353346       time=       0.50
 Minus side of path:                     518 steps. Energy=    -289.1353346       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1353346  5.0231         -284.1122222  5.0231         -289.1353346   7.255   4.815  19.520   4.047
        *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:                     480 steps. Energy=    -292.3703858       time=       0.39
 Minus side of path:                     509 steps. Energy=    -292.4502335       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3703858  1.9981         -290.3722564  2.0780         -292.4502335  11.675  11.007   7.556  10.455
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     3700.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.58     5     5       12.90     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 115 RMS= 20.7123 Dev= 11.39% S= 48.44 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     501 steps. Energy=    -293.2586407       time=       0.41
 Minus side of path:                     534 steps. Energy=    -292.3703858       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407  1.1587         -292.0999573 0.27043         -292.3703858   8.863   8.131   2.270  34.794
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 3.0190 Dev= 0.65% S= 14.65 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     552 steps. Energy=    -289.0990074       time=       0.47
 Minus side of path:                     507 steps. Energy=    -290.5226117       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0990074  1.6671         -287.4319296  3.0907         -290.5226117  11.900   8.015  10.312   7.661
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1654.6    
 decide> The unconnected minima in the chain and their distances are:
     2        5.46     7     6       10.56     9     8        6.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 92 RMS= 8.9829 Dev= 50.90% S= 10.51 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   2.61

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     488 steps. Energy=    -292.8427322       time=       0.39
 Minus side of path:                     497 steps. Energy=    -292.7861614       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8427322 0.54934         -292.2933913 0.49277         -292.7861614   3.393   3.163   1.908  41.407
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.5641 Dev= 0.75% S= 11.81 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     506 steps. Energy=    -285.3295215       time=       0.42
 Minus side of path:                     526 steps. Energy=    -292.4502335       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3295215 0.24035         -285.0891675  7.3611         -292.4502335   7.706   7.261   8.469   9.328
        *NEW* (Placed in 11)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0824 Dev= 0.93% S= 7.28 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     506 steps. Energy=    -289.0990074       time=       0.42
 Minus side of path:                     499 steps. Energy=    -288.4149700       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0990074 0.94554         -288.1534656 0.26150         -288.4149700   5.532   5.458   2.910  27.149
        Known (#8)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     708.65    
 decide> The unconnected minima in the chain and their distances are:
    10        6.61     7    11        5.40     9    12        6.40     1 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 89 RMS= 7.0649 Dev= 40.32% S= 7.31 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.56
 isnewts> transition state is the same as number        5 energy=     -292.2933912850
 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:                     482 steps. Energy=    -292.8427322       time=       0.38
 Minus side of path:                     488 steps. Energy=    -292.7861614       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8427322 0.54934         -292.2933913 0.49277         -292.7861614   3.393   3.163   1.907  41.432
        Known (#10)                                             Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5050 Dev= 1.62% S= 5.95 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     493 steps. Energy=    -285.1371523       time=       0.41
 Minus side of path:                     523 steps. Energy=    -285.3295215       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.1371523 0.69798E-01     -285.0673539 0.26217         -285.3295215   4.354   4.069  12.385   6.379
        *NEW* (Placed in 13)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8173 Dev= 0.36% S= 6.86 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     489 steps. Energy=    -288.4149700       time=       0.40
 Minus side of path:                     524 steps. Energy=    -290.1120022       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.4149700 0.83087E-02     -288.4066613  1.7053         -290.1120022   4.786   4.484  21.211   3.724
        Known (#12)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     434.27    
 decide> The unconnected minima in the chain and their distances are:
     2        5.46     7    13        3.60     9    14        3.94     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 7_U using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 420 RMS= 6.5213 Dev= 1.03% S= 5.71 time= 2.88
 Following    5 images are candidates for TS:    2    4    8   10   12  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         30
 DNEB run yielded 5 true transition state(s) time=   2.95
 isnewts> transition state is the same as number       11 energy=     -292.7437976000
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -292.7437976000
 tryconnect> Will not repeat search for TS      3 same as TS     11
 isnewts> transition state is the same as number       11 energy=     -292.7437976000
 tryconnect> Will not repeat search for TS      4 same as TS     11
 isnewts> transition state is the same as number       11 energy=     -292.7437976000
 tryconnect> Will not repeat search for TS      5 same as TS     11

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     481 steps. Energy=    -293.2586407       time=       0.39
 Minus side of path:                     465 steps. Energy=    -292.7861614       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407 0.51484         -292.7437976 0.42364E-01     -292.7861614   5.601   5.466   7.761  10.180
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     493 steps. Energy=    -293.2586407       time=       0.40
 Minus side of path:                     485 steps. Energy=    -292.7861614       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407 0.51484         -292.7437976 0.42364E-01     -292.7861614   5.601   5.466   7.750  10.194
        Known (#7)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5322 Dev= 1.16% S= 4.23 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     530 steps. Energy=    -289.0990074       time=       0.45
 Minus side of path:                     522 steps. Energy=    -285.1371523       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0990074  4.9597         -284.1393228 0.99783         -285.1371523  10.902   9.454   7.153  11.045
        *NEW* (Placed in 15)                                    Known (#13)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1526 Dev= 0.28% S= 3.96 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     473 steps. Energy=    -290.1120022       time=       0.38
 Minus side of path:                     483 steps. Energy=    -290.2809226       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1120022 0.33241E-01     -290.0787614 0.20216         -290.2809226   4.003   3.944   5.971  13.230
        Known (#14)                                             Known (#1)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     93.165    
 decide> The unconnected minima in the chain and their distances are:
    13        3.60     9 
 

 tryconnect> 280-iteration DNEB run for minima 9_S and 13_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 280 RMS= 0.1860 Dev= 5.13% S= 4.85 time= 1.32
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     510 steps. Energy=    -290.5226117       time=       0.42
 Minus side of path:                     538 steps. Energy=    -286.5548362       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5226117  6.0170         -284.5056180  2.0492         -286.5548362  10.123   8.117   3.124  25.286
        Known (#9)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     110.21    
 decide> The unconnected minima in the chain and their distances are:
    15        4.79     8 
 

 checkpair> Energies of the minima in the pair     8   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8984 Dev= 1.64% S= 7.42 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number        4 energy=     -287.4319296302
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     562 steps. Energy=    -289.0990074       time=       0.48
 Minus side of path:                     516 steps. Energy=    -290.5226117       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0990074  1.6671         -287.4319296  3.0907         -290.5226117  11.897   8.002  10.538   7.497
        Known (#8)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     139.75    
 decide> The unconnected minima in the chain and their distances are:
    13        3.60     9 
 

 tryconnect> 525-iteration DNEB run for minima 9_S and 13_F using 15 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 525 RMS= 1.0538 Dev= 1.89% S= 5.51 time= 4.62
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number       15 energy=     -284.5056180253
 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:                     531 steps. Energy=    -286.5548362       time=       0.44
 Minus side of path:                     522 steps. Energy=    -290.5226117       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.5548362  2.0492         -284.5056180  6.0170         -290.5226117  10.123   8.117   3.129  25.249
        Known (#16)                                             Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     220.41    
 decide> The unconnected minima in the chain and their distances are:
    15        4.79     8 
 

 checkpair> Energies of the minima in the pair     8   15 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 8_S and 15_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 385 RMS= 1.0820 Dev= 3.17% S= 12.32 time= 2.69
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     584 steps. Energy=    -289.0990074       time=       0.50
 Minus side of path:                     495 steps. Energy=    -290.5226117       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0990074  3.4029         -285.6961104  4.8265         -290.5226117  10.227   6.633   6.708  11.778
        Known (#15)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -290.2809226 0.20216        -290.0787614 0.33241E-01    -290.1120022   4.003   3.944   5.971  13.230
  10     -290.1120022  1.7053        -288.4066613 0.83087E-02    -288.4149700   4.786   4.484  21.211   3.724
   7     -288.4149700 0.26150        -288.1534656 0.94554        -289.0990074   5.532   5.458   2.910  27.149
   4     -289.0990074  1.6671        -287.4319296  3.0907        -290.5226117  11.900   8.015  10.312   7.661
  18     -290.5226117  4.8265        -285.6961104  3.4029        -289.0990074  10.227   6.633   6.708  11.778
  13     -289.0990074  4.9597        -284.1393228 0.99783        -285.1371523  10.902   9.454   7.153  11.045
   9     -285.1371523 0.69798E-01    -285.0673539 0.26217        -285.3295215   4.354   4.069  12.385   6.379
   6     -285.3295215 0.24035        -285.0891675  7.3611        -292.4502335   7.706   7.261   8.469   9.328
   2     -292.4502335  2.0780        -290.3722564  1.9981        -292.3703858  11.675  11.007   7.556  10.455
   3     -292.3703858 0.27043        -292.0999573  1.1587        -293.2586407   8.863   8.131   2.270  34.794
  11     -293.2586407 0.51484        -292.7437976 0.42364E-01    -292.7861614   5.601   5.466   7.761  10.180

 Number of TS in the path       =     11
 Number of cycles               =      9

 Elapsed time=                                48.47
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             53910 time=          29.66 %= 61.2
 OPTIM> # of energy+gradient+Hessian calls=       783 time=           0.87 %=  1.8
