
 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 11:58:50 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=    -290.4710602     RMS force=    0.9269135232E-06
 OPTIM> Final energy  =    -292.6173548     RMS force=    0.8313141690E-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=     2781.4    
 decide> The unconnected minima in the chain and their distances are:
     2       14.06     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.8000 Dev= 1.11% S= 16.51 time= 0.32
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   0.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     516 steps. Energy=    -288.0992341       time=       0.43
 Minus side of path:                     610 steps. Energy=    -292.6173548       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341 0.43631         -287.6629229  4.9544         -292.6173548  12.400  11.484   1.988  39.746
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4239.1    
 decide> The unconnected minima in the chain and their distances are:
     3       16.18     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3522 Dev= 0.25% S= 18.96 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     528 steps. Energy=    -288.6490634       time=       0.44
 Minus side of path:                     520 steps. Energy=    -288.0992341       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634  1.3577         -287.2913534 0.80788         -288.0992341   6.655   5.713   4.233  18.663
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2385.7    
 decide> The unconnected minima in the chain and their distances are:
     3        4.80     5     4       13.15     1 
 

 checkpair> Energies of the minima in the pair     3    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8312 Dev= 1.29% S= 7.48 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     523 steps. Energy=    -289.4238327       time=       0.43
 Minus side of path:                     538 steps. Energy=    -288.0992341       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  3.5994         -285.8244413  2.2748         -288.0992341   8.470   7.869   6.747  11.708
        *NEW* (Placed in 6)                                     Known (#3)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3243 Dev= 0.67% S= 13.57 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     481 steps. Energy=    -289.4544614       time=       0.39
 Minus side of path:                     430 steps. Energy=    -286.1852220       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4544614  3.2726         -286.1818453 0.33767E-02     -286.1852220   4.138   4.101   2.979  26.517
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1726.9    
 decide> The unconnected minima in the chain and their distances are:
     2        9.65     7     8        9.39     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5861 Dev= 0.48% S= 10.62 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     488 steps. Energy=    -289.6667451       time=       0.39
 Minus side of path:                     531 steps. Energy=    -292.6173548       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6667451 0.74346         -288.9232810  3.6941         -292.6173548   8.508   8.370   2.103  37.568
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F 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= 0.6612 Dev= 1.41% S= 9.59 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     510 steps. Energy=    -286.1852220       time=       0.42
 Minus side of path:                     524 steps. Energy=    -285.7877377       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1852220  1.0971         -285.0881683 0.69957         -285.7877377   5.708   4.649   5.413  14.595
        Known (#8)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1439.6    
 decide> The unconnected minima in the chain and their distances are:
     9        6.70     7    10       10.44     1 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.2354 Dev= 0.40% S= 8.21 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=   2.43
 isnewts> transition state is the same as number        5 energy=     -288.9232810435
 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:                     523 steps. Energy=    -292.6173548       time=       0.43
 Minus side of path:                     498 steps. Energy=    -289.6667451       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6173548  3.6941         -288.9232810 0.74346         -289.6667451   8.508   8.370   2.104  37.553
        Known (#2)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2520 Dev= 1.09% S= 10.82 time= 0.18
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     492 steps. Energy=    -285.3740167       time=       0.39
 Minus side of path:                     513 steps. Energy=    -285.7877377       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167 0.46547         -284.9085467 0.87919         -285.7877377  10.611  10.239   1.809  43.665
        *NEW* (Placed in 11)                                    Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     505.45    
 decide> The unconnected minima in the chain and their distances are:
     9        7.85     8    11        2.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0771 Dev= 0.77% S= 9.18 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     474 steps. Energy=    -285.7877377       time=       0.42
 Minus side of path:                     492 steps. Energy=    -289.3038214       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7877377 0.14003E-01     -285.7737345  3.5301         -289.3038214   5.047   4.957   2.900  27.242
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.8085 Dev= 1.56% S= 3.20 time= 0.08
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number        8 energy=     -284.9085467017
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     502 steps. Energy=    -285.3740167       time=       0.40
 Minus side of path:                     519 steps. Energy=    -285.7877377       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167 0.46547         -284.9085467 0.87919         -285.7877377  10.611  10.239   1.806  43.746
        Known (#11)                                             Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     206.05    
 decide> The unconnected minima in the chain and their distances are:
     9        3.72    13    12        4.80    10    11        2.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2018 Dev= 0.38% S= 4.02 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     489 steps. Energy=    -289.6667451       time=       0.40
 Minus side of path:                     474 steps. Energy=    -289.3038214       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6667451 0.84808         -288.8186620 0.48516         -289.3038214   4.614   3.721  11.728   6.736
        Known (#9)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 checkpair> Energies of the minima in the pair    10   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5375 Dev= 0.82% S= 7.38 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     531 steps. Energy=    -285.7877377       time=       0.44
 Minus side of path:                     619 steps. Energy=    -291.5172137       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7877377  2.4148         -283.3729502  8.1443         -291.5172137  11.017   9.562   5.294  14.923
        Known (#12)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 11_U using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 210 RMS= 0.1749 Dev= 2.49% S= 3.82 time= 0.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     629 steps. Energy=    -290.4710602       time=       0.54
 Minus side of path:                     493 steps. Energy=    -293.8953551       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.045   8.923  10.003   7.898
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     287.04    
 decide> The unconnected minima in the chain and their distances are:
    12        4.80    10    11        2.80     1 
 

 checkpair> Energies of the minima in the pair    10   12 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 10_U and 12_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 385 RMS= 0.0731 Dev= 2.09% S= 11.98 time= 2.66
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.93
 isnewts> transition state is the same as number       12 energy=     -283.3729502158
 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:                     531 steps. Energy=    -285.7877377       time=       0.44
 Minus side of path:                     639 steps. Energy=    -291.5172137       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7877377  2.4148         -283.3729502  8.1443         -291.5172137  11.017   9.562   5.301  14.902
        Known (#12)                                             Known (#14)
 Alternative path found between members of the F set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 11_U using 12 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 420 RMS= 0.0430 Dev= 6.36% S= 5.47 time= 2.83
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number       13 energy=     -285.8440612109
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     629 steps. Energy=    -290.4710602       time=       0.54
 Minus side of path:                     492 steps. Energy=    -293.8953551       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.050   8.926   9.984   7.913
        Known (#1)                                              Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     923.58    
 decide> The unconnected minima in the chain and their distances are:
    13        6.17     7    11        8.83    15 
 

 tryconnect> 70-iteration DNEB run for minima 7_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.4369 Dev= 1.70% S= 7.80 time= 0.08
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.78

 tryconnect> 70-iteration DNEB run for minima 11_U and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4985 Dev= 0.57% S= 9.58 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     555 steps. Energy=    -293.8953551       time=       0.46
 Minus side of path:                     514 steps. Energy=    -285.3740167       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8953551  8.7443         -285.1510525 0.22296         -285.3740167   9.507   8.833   9.435   8.373
        Known (#15)                                             Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     275.57    
 decide> The unconnected minima in the chain and their distances are:
    12        6.51     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9881 Dev= 0.52% S= 8.09 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     538 steps. Energy=    -285.7877377       time=       0.45
 Minus side of path:                     544 steps. Energy=    -284.4994382       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7877377  2.5998         -283.1879239  1.3115         -284.4994382  15.432  14.136   1.649  47.915
        Known (#12)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     324.78    
 decide> The unconnected minima in the chain and their distances are:
    13        6.87    10 
 

 tryconnect> 70-iteration DNEB run for minima 10_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 3.3097 Dev= 0.48% S= 9.01 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     475 steps. Energy=    -285.7877377       time=       0.38
 Minus side of path:                     485 steps. Energy=    -289.3038214       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7877377 0.14003E-01     -285.7737345  3.5301         -289.3038214   5.047   4.957   2.900  27.242
        Known (#10)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.36    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80    17 
 

 checkpair> Energies of the minima in the pair    13   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4444 Dev= 0.89% S= 7.39 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     490 steps. Energy=    -289.3038214       time=       0.40
 Minus side of path:                     473 steps. Energy=    -291.5172137       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3038214  2.2072         -287.0966267  4.4206         -291.5172137   9.107   8.685   5.351  14.763
        Known (#13)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     220.73    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80    17 
 

 checkpair> Energies of the minima in the pair    13   17 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 13_F and 17_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 385 RMS= 0.0749 Dev= 2.23% S= 10.46 time= 2.66
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   1.47
 isnewts> transition state is the same as number       19 energy=     -287.0966267217
 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:                     489 steps. Energy=    -289.3038214       time=       0.40
 Minus side of path:                     487 steps. Energy=    -291.5172137       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3038214  2.2072         -287.0966267  4.4206         -291.5172137   9.107   8.685   5.352  14.762
        Known (#13)                                             Known (#14)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     457 steps. Energy=    -289.3038214       time=       0.36
 Minus side of path:                     463 steps. Energy=    -289.4544614       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3038214  1.0197         -288.2840770  1.1704         -289.4544614   4.440   4.280   7.577  10.426
        Known (#17)                                             Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     223.40    
 decide> The unconnected minima in the chain and their distances are:
     9        6.07    17 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3950 Dev= 1.03% S= 8.37 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     479 steps. Energy=    -291.4360251       time=       0.39
 Minus side of path:                     511 steps. Energy=    -292.1386895       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4360251  1.1850         -290.2509780  1.8877         -292.1386895   9.854   7.844   9.793   8.067
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     297.53    
 decide> The unconnected minima in the chain and their distances are:
    14        3.56    19    18        6.32    17 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4131 Dev= 0.15% S= 3.88 time= 0.08
 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 23 ...
 Plus  side of path:                     467 steps. Energy=    -292.1386895       time=       0.38
 Minus side of path:                     462 steps. Energy=    -291.5172137       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1386895  1.1506         -290.9881242 0.52909         -291.5172137   4.519   3.561  15.051   5.249
        Known (#19)                                             Known (#14)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 2.4210 Dev= 0.67% S= 6.73 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     470 steps. Energy=    -289.3038214       time=       0.38
 Minus side of path:                     500 steps. Energy=    -289.6667451       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3038214 0.48516         -288.8186620 0.84808         -289.6667451   4.614   3.721  11.729   6.735
        Known (#17)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.37    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80    20 
 

 checkpair> Energies of the minima in the pair     9   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8210 Dev= 1.46% S= 7.36 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     496 steps. Energy=    -292.1386895       time=       0.41
 Minus side of path:                     520 steps. Energy=    -289.6667451       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1386895  4.9759         -287.1628359  2.5039         -289.6667451  10.700   9.862   5.559  14.210
        Known (#19)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 20 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     183.18    
 decide> The unconnected minima in the chain and their distances are:
    18        5.68    20 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5771 Dev= 2.72% S= 5.87 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     502 steps. Energy=    -292.1386895       time=       0.41
 Minus side of path:                     515 steps. Energy=    -289.6667451       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1386895  4.9759         -287.1628359  2.5039         -289.6667451  10.700   9.862   5.561  14.205
        *NEW* (Placed in 21)                                    Known (#20)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.02    
 decide> The unconnected minima in the chain and their distances are:
    19        4.79    21 
 

 checkpair> Energies of the minima in the pair    19   21 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 19_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8135 Dev= 1.58% S= 7.55 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     524 steps. Energy=    -292.1386895       time=       0.44
 Minus side of path:                     476 steps. Energy=    -291.4360251       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1386895  4.2267         -287.9119733  3.5241         -291.4360251   7.743   6.457   6.187  12.769
        Known (#19)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 22 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     211.71    
 decide> The unconnected minima in the chain and their distances are:
    14        5.96    21 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7108 Dev= 1.07% S= 8.30 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     537 steps. Energy=    -292.1386895       time=       0.45
 Minus side of path:                     472 steps. Energy=    -291.4360251       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1386895  4.2267         -287.9119733  3.5241         -291.4360251   7.743   6.458   6.183  12.778
        Known (#21)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -290.4710602  4.6270        -285.8440612  8.0513        -293.8953551  12.045   8.923  10.003   7.898
  16     -293.8953551  8.7443        -285.1510525 0.22296        -285.3740167   9.507   8.833   9.435   8.373
   8     -285.3740167 0.46547        -284.9085467 0.87919        -285.7877377  10.611  10.239   1.809  43.665
  18     -285.7877377 0.14003E-01    -285.7737345  3.5301        -289.3038214   5.047   4.957   2.900  27.242
  24     -289.3038214 0.48516        -288.8186620 0.84808        -289.6667451   4.614   3.721  11.729   6.735
  26     -289.6667451  2.5039        -287.1628359  4.9759        -292.1386895  10.700   9.862   5.561  14.205
  28     -292.1386895  4.2267        -287.9119733  3.5241        -291.4360251   7.743   6.458   6.183  12.778
  22     -291.4360251  1.1850        -290.2509780  1.8877        -292.1386895   9.854   7.844   9.793   8.067
  23     -292.1386895  1.1506        -290.9881242 0.52909        -291.5172137   4.519   3.561  15.051   5.249
  12     -291.5172137  8.1443        -283.3729502  2.4148        -285.7877377  11.017   9.562   5.294  14.923
   9     -285.7877377 0.14003E-01    -285.7737345  3.5301        -289.3038214   5.047   4.957   2.900  27.242
  11     -289.3038214 0.48516        -288.8186620 0.84808        -289.6667451   4.614   3.721  11.728   6.736
   5     -289.6667451 0.74346        -288.9232810  3.6941        -292.6173548   8.508   8.370   2.103  37.568

 Number of TS in the path       =     13
 Number of cycles               =     19

 Elapsed time=                                69.54
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             67013 time=          36.51 %= 52.5
 OPTIM> # of energy+gradient+Hessian calls=      1552 time=           1.69 %=  2.4
