
 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: 1: 6 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=    -290.3650447     RMS force=    0.9982552332E-06
 OPTIM> Final energy  =    -297.0304022     RMS force=    0.9426226053E-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=     12817.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.40     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 245 RMS= 0.7166 Dev= 1.35% S= 28.83 time= 0.96
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):        103
 DNEB run yielded 2 true transition state(s) time=   2.47

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     742 steps. Energy=    -297.5068749       time=       0.66
 Minus side of path:                     537 steps. Energy=    -290.3650447       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  7.2968         -290.2101152 0.15493         -290.3650447  15.902  15.159   1.957  40.358
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     589 steps. Energy=    -297.3730826       time=       0.49
 Minus side of path:                     541 steps. Energy=    -292.4977479       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3730826  7.0986         -290.2745236  2.2232         -292.4977479  22.704  17.581   2.154  36.669
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4419.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.35     4     5       11.36     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6444 Dev= 2.50% S= 15.72 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     496 steps. Energy=    -298.0373891       time=       0.39
 Minus side of path:                     502 steps. Energy=    -297.0253819       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0373891  3.2181         -294.8192678  2.2061         -297.0253819   9.058   8.589   8.424   9.377
        *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 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5541 Dev= 1.03% S= 16.66 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     533 steps. Energy=    -296.8912080       time=       0.41
 Minus side of path:                     542 steps. Energy=    -296.4211694       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  3.0244         -293.8667956  2.5544         -296.4211694  10.692   8.215   9.735   8.115
        *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      7 steps with      4 missing connections, weight=     2336.0    
 decide> The unconnected minima in the chain and their distances are:
     2        9.21     6     7        3.97     4     5       11.27     8     9        3.94     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4200 Dev= 0.27% S= 9.55 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     471 steps. Energy=    -297.4127798       time=       0.37
 Minus side of path:                     467 steps. Energy=    -299.2840590       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4127798  1.8348         -295.5780020  3.7061         -299.2840590   6.913   5.800   6.426  12.294
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0803 Dev= 0.42% S= 3.99 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     493 steps. Energy=    -297.3730826       time=       0.39
 Minus side of path:                     498 steps. Energy=    -297.0253819       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3730826 0.69848         -296.6746032 0.35078         -297.0253819   4.144   3.967   9.032   8.747
        Known (#4)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.9897 Dev= 1.30% S= 14.22 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     531 steps. Energy=    -289.5298295       time=       0.41
 Minus side of path:                     573 steps. Energy=    -296.8912080       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5298295  1.1468         -288.3830094  8.5082         -296.8912080  11.318   9.029   4.844  16.307
        *NEW* (Placed in 12)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0007 Dev= 1.48% S= 4.45 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     565 steps. Energy=    -296.8912080       time=       0.44
 Minus side of path:                     540 steps. Energy=    -290.3650447       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  6.8524         -290.0388174 0.32623         -290.3650447  11.360   9.691   4.851  16.285
        *NEW* (Placed in 13)                                    Known (#1)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     2013.3    
 decide> The unconnected minima in the chain and their distances are:
     2        3.80    10    11        7.36     6     5       11.32     9     8        4.79    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3125 Dev= 0.65% S= 4.02 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=   0.63

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     464 steps. Energy=    -297.0621388       time=       0.36
 Minus side of path:                     451 steps. Energy=    -297.4127798       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0621388 0.36111E-01     -297.0260275 0.38675         -297.4127798   2.366   2.311   6.317  12.505
        *NEW* (Placed in 14)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1872 Dev= 0.69% S= 7.46 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     508 steps. Energy=    -298.0373891       time=       0.40
 Minus side of path:                     516 steps. Energy=    -299.2840590       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0373891 0.72691         -297.3104763  1.9736         -299.2840590   8.401   7.357   3.427  23.052
        Known (#6)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.5673 Dev= 1.74% S= 15.51 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   1.78

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     562 steps. Energy=    -297.9531561       time=       0.44
 Minus side of path:                     521 steps. Energy=    -291.1856396       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9531561  6.9560         -290.9971247 0.18851         -291.1856396  11.809  10.374   4.490  17.596
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     8   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5787 Dev= 1.16% S= 7.37 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     529 steps. Energy=    -296.4211694       time=       0.40
 Minus side of path:                     537 steps. Energy=    -296.8912080       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  2.3694         -294.0517830  2.8394         -296.8912080   7.606   6.865   5.610  14.083
        Known (#9)                                              Known (#13)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     1665.6    
 decide> The unconnected minima in the chain and their distances are:
     2        3.21    14     5       11.22    16    15        6.02     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1641 Dev= 0.82% S= 3.28 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=   0.45

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     471 steps. Energy=    -297.0621388       time=       0.36
 Minus side of path:                     439 steps. Energy=    -297.0304022       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0621388 0.92782E-01     -296.9693572 0.61045E-01     -297.0304022   3.303   3.207  21.497   3.675
        Known (#14)                                             Known (#2)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_F and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 1.0357 Dev= 1.87% S= 14.40 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     623 steps. Energy=    -296.8042814       time=       0.52
 Minus side of path:                     784 steps. Energy=    -297.9531561       time=       0.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8042814  11.153         -285.6513576  12.302         -297.9531561  32.525  20.276   2.084  37.899
        *NEW* (Placed in 17)                                    Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1915 Dev= 0.13% S= 6.16 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     519 steps. Energy=    -297.9531561       time=       0.40
 Minus side of path:                     503 steps. Energy=    -296.8912080       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9531561  1.0866         -296.8665492 0.24659E-01     -296.8912080   6.146   6.024  13.950   5.663
        Known (#15)                                             Known (#8)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1445.4    
 decide> The unconnected minima in the chain and their distances are:
     5       11.31    15 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 15_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 4.4174 Dev= 2.50% S= 14.20 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     543 steps. Energy=    -297.9531561       time=       0.42
 Minus side of path:                     525 steps. Energy=    -290.5381784       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9531561  8.6437         -289.3094235  1.2288         -290.5381784   9.869   8.082   6.654  11.872
        Known (#15)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1807.4    
 decide> The unconnected minima in the chain and their distances are:
     5       12.18    13 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 2.5731 Dev= 0.98% S= 16.28 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.41

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     580 steps. Energy=    -296.4211694       time=       0.46
 Minus side of path:                     590 steps. Energy=    -291.5130163       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  10.352         -286.0694157  5.4436         -291.5130163  17.454   9.155   6.490  12.173
        Known (#9)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     2156.2    
 decide> The unconnected minima in the chain and their distances are:
     5       12.92    12 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6493 Dev= 1.12% S= 13.51 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     820 steps. Energy=    -297.5068749       time=       0.76
 Minus side of path:                     555 steps. Energy=    -289.5298295       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  8.4104         -289.0965009 0.43333         -289.5298295  26.125  21.046   2.220  35.584
        *NEW* (Placed in 20)                                    Known (#12)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     2387.2    
 decide> The unconnected minima in the chain and their distances are:
     5       13.36    18 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 18_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1585 Dev= 1.13% S= 14.08 time= 0.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     723 steps. Energy=    -297.5068749       time=       0.64
 Minus side of path:                     560 steps. Energy=    -290.5381784       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  7.3646         -290.1422331 0.39595         -290.5381784  26.470  21.009   2.277  34.696
        Known (#20)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     2746.9    
 decide> The unconnected minima in the chain and their distances are:
     5       14.00    19 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 19_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.9907 Dev= 0.88% S= 16.89 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     553 steps. Energy=    -292.3554352       time=       0.43
 Minus side of path:                     542 steps. Energy=    -288.5055997       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3554352  4.1382         -288.2172567 0.28834         -288.5055997   9.909   8.973   5.347  14.773
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     990.08    
 decide> The unconnected minima in the chain and their distances are:
     5        7.92    21    22        7.90     8 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1678 Dev= 0.34% S= 8.20 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     510 steps. Energy=    -292.3554352       time=       0.38
 Minus side of path:                     598 steps. Energy=    -292.3488456       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3554352  1.0495         -291.3059180  1.0429         -292.3488456   6.818   5.901   3.376  23.398
        Known (#21)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 22_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6526 Dev= 1.41% S= 8.49 time= 0.07
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     581 steps. Energy=    -296.8912080       time=       0.46
 Minus side of path:                     494 steps. Energy=    -288.5055997       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  8.3985         -288.4927356 0.12864E-01     -288.5055997   8.540   7.899   4.228  18.683
        Known (#8)                                              Known (#22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     40.104    
 decide> The unconnected minima in the chain and their distances are:
     5        3.42    23 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 23_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0509 Dev= 0.24% S= 3.47 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     499 steps. Energy=    -292.3488456       time=       0.38
 Minus side of path:                     510 steps. Energy=    -292.4977479       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3488456 0.13152E-01     -292.3356934 0.16205         -292.4977479   3.482   3.423  19.771   3.996
        Known (#23)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -290.3650447 0.32623        -290.0388174  6.8524        -296.8912080  11.360   9.691   4.851  16.285
  12     -296.8912080  2.8394        -294.0517830  2.3694        -296.4211694   7.606   6.865   5.610  14.083
   4     -296.4211694  2.5544        -293.8667956  3.0244        -296.8912080  10.692   8.215   9.735   8.115
  22     -296.8912080  8.3985        -288.4927356 0.12864E-01    -288.5055997   8.540   7.899   4.228  18.683
  20     -288.5055997 0.28834        -288.2172567  4.1382        -292.3554352   9.909   8.973   5.347  14.773
  21     -292.3554352  1.0495        -291.3059180  1.0429        -292.3488456   6.818   5.901   3.376  23.398
  23     -292.3488456 0.13152E-01    -292.3356934 0.16205        -292.4977479   3.482   3.423  19.771   3.996
   2     -292.4977479  2.2232        -290.2745236  7.0986        -297.3730826  22.704  17.581   2.154  36.669
   6     -297.3730826 0.69848        -296.6746032 0.35078        -297.0253819   4.144   3.967   9.032   8.747
   3     -297.0253819  2.2061        -294.8192678  3.2181        -298.0373891   9.058   8.589   8.424   9.377
  10     -298.0373891 0.72691        -297.3104763  1.9736        -299.2840590   8.401   7.357   3.427  23.052
   5     -299.2840590  3.7061        -295.5780020  1.8348        -297.4127798   6.913   5.800   6.426  12.294
   9     -297.4127798 0.38675        -297.0260275 0.36111E-01    -297.0621388   2.366   2.311   6.317  12.505
  13     -297.0621388 0.92782E-01    -296.9693572 0.61045E-01    -297.0304022   3.303   3.207  21.497   3.675

 Number of TS in the path       =     14
 Number of cycles               =     12

 Elapsed time=                                45.91
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             45649 time=          22.56 %= 49.1
 OPTIM> # of energy+gradient+Hessian calls=       961 time=           0.94 %=  2.1
