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

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp34.ch.
                 Created on  5/28/12 at 12: 0:27 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=    -288.5265628     RMS force=    0.8271454013E-06
 OPTIM> Final energy  =    -291.6371306     RMS force=    0.9655167600E-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=     9742.3    
 decide> The unconnected minima in the chain and their distances are:
     2       21.36     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.9182 Dev= 1.75% S= 27.14 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=   1.89

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     644 steps. Energy=    -292.9669812       time=       0.54
 Minus side of path:                     511 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9669812  2.1148         -290.8521939  3.0819         -293.9340462  15.596  14.945   3.611  21.879
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     5991.2    
 decide> The unconnected minima in the chain and their distances are:
     2        9.60     4     4       17.22     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.2666 Dev= 0.60% S= 10.21 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     538 steps. Energy=    -291.9949069       time=       0.44
 Minus side of path:                     510 steps. Energy=    -291.6371306       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9949069 0.47258         -291.5223275 0.11480         -291.6371306   6.220   5.865  11.415   6.921
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4261 Dev= 1.56% S= 21.57 time= 0.48
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):        151
 Converged to TS (number of iterations):         89
 DNEB run yielded 2 true transition state(s) time=   4.11
 isnewts> transition state is the same as number        1 energy=     -290.8521939120
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     520 steps. Energy=    -290.2293870       time=       0.42
 Minus side of path:                     628 steps. Energy=    -293.2620465       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2293870 0.62053         -289.6088520  3.6532         -293.2620465   9.265   7.942   5.444  14.510
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     638 steps. Energy=    -292.9669812       time=       0.55
 Minus side of path:                     513 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9669812  2.1148         -290.8521939  3.0819         -293.9340462  15.597  14.948   3.611  21.879
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     5255.7    
 decide> The unconnected minima in the chain and their distances are:
     5        7.59     4     4        9.34     7     7       15.88     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7694 Dev= 0.46% S= 8.11 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   1.86

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     501 steps. Energy=    -293.0039594       time=       0.40
 Minus side of path:                     504 steps. Energy=    -291.9949069       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0039594  1.4438         -291.5601888 0.43472         -291.9949069  14.687  14.015   3.552  22.239
        *NEW* (Placed in 8)                                     Known (#5)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5146 Dev= 0.83% S= 10.15 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     603 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     519 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.797  14.663   4.785  16.510
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.2987 Dev= 0.89% S= 18.52 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   1.62

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     524 steps. Energy=    -291.1902484       time=       0.40
 Minus side of path:                     515 steps. Energy=    -293.2620465       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1902484  1.1257         -290.0645013  3.1975         -293.2620465   8.381   7.134   3.726  21.200
        *NEW* (Placed in 10)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5972.2    
 decide> The unconnected minima in the chain and their distances are:
     5        7.59     4     9       17.21     1 
 

 tryconnect> 595-iteration DNEB run for minima 4_U and 5_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 595 RMS= 0.0377 Dev= 7.88% S= 11.41 time= 5.22
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     502 steps. Energy=    -293.9340462       time=       0.38
 Minus side of path:                     508 steps. Energy=    -293.9340462       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.754   4.819  19.464   4.059
        Known (#4)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2363 Dev= 1.27% S= 21.72 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.31

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     627 steps. Energy=    -290.4140510       time=       0.52
 Minus side of path:                     691 steps. Energy=    -293.2620465       time=       0.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4140510  3.2486         -287.1654079  6.0966         -293.2620465  18.031  12.451   3.205  24.646
        *NEW* (Placed in 12)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     2817.9    
 decide> The unconnected minima in the chain and their distances are:
     5        8.86    11    11        8.50     7    12       11.47     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.8923 Dev= 0.35% S= 10.83 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     535 steps. Energy=    -293.9340462       time=       0.41
 Minus side of path:                     531 steps. Energy=    -291.9949069       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  4.3483         -289.5857748  2.4091         -291.9949069  11.527   8.899   8.179   9.659
        Known (#11)                                             Known (#5)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7685 Dev= 0.28% S= 8.87 time= 0.07
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.88

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6311 Dev= 0.60% S= 11.71 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     570 steps. Energy=    -290.5582750       time=       0.46
 Minus side of path:                     530 steps. Energy=    -288.1020652       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.8960         -287.6622578 0.43981         -288.1020652   9.790   9.592   3.507  22.525
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     1482.0    
 decide> The unconnected minima in the chain and their distances are:
    11        8.50     7    12        5.72    13    14        4.04     1 
 

 tryconnect> 665-iteration DNEB run for minima 7_U and 11_F using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 665 RMS= 0.1002 Dev= 3.40% S= 11.47 time= 6.80
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     608 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     505 steps. Energy=    -293.9340462       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.796  14.663   4.783  16.515
        *NEW* (Placed in 15)                                    Known (#11)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1560 Dev= 0.06% S= 5.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     510 steps. Energy=    -290.5582750       time=       0.39
 Minus side of path:                     520 steps. Energy=    -290.4140510       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750 0.36295         -290.1953212 0.21873         -290.4140510   5.902   5.721   7.266  10.873
        Known (#13)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0544 Dev= 0.08% S= 4.06 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     510 steps. Energy=    -288.1020652       time=       0.40
 Minus side of path:                     532 steps. Energy=    -288.5265628       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1020652 0.18934E-01     -288.0831308 0.44343         -288.5265628   4.246   4.037   7.297  10.826
        Known (#14)                                             Known (#1)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1218.5    
 decide> The unconnected minima in the chain and their distances are:
    15       10.68     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2101 Dev= 0.40% S= 11.19 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     535 steps. Energy=    -293.9362025       time=       0.42
 Minus side of path:                     535 steps. Energy=    -295.2805367       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  2.2407         -291.6954761  3.5851         -295.2805367   9.634   8.352   5.052  15.636
        *NEW* (Placed in 16)                                    Known (#15)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     189.20    
 decide> The unconnected minima in the chain and their distances are:
    16        5.74     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1045 Dev= 0.08% S= 5.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     498 steps. Energy=    -293.2620465       time=       0.38
 Minus side of path:                     505 steps. Energy=    -293.9362025       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2620465 0.35805E-01     -293.2262411 0.70996         -293.9362025   5.878   5.743   7.031  11.235
        Known (#7)                                              Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -288.5265628 0.44343        -288.0831308 0.18934E-01    -288.1020652   4.246   4.037   7.297  10.826
  11     -288.1020652 0.43981        -287.6622578  2.8960        -290.5582750   9.790   9.592   3.507  22.525
  13     -290.5582750 0.36295        -290.1953212 0.21873        -290.4140510   5.902   5.721   7.266  10.873
   9     -290.4140510  3.2486        -287.1654079  6.0966        -293.2620465  18.031  12.451   3.205  24.646
  16     -293.2620465 0.35805E-01    -293.2262411 0.70996        -293.9362025   5.878   5.743   7.031  11.235
  15     -293.9362025  2.2407        -291.6954761  3.5851        -295.2805367   9.634   8.352   5.052  15.636
  12     -295.2805367  5.5278        -289.7527459  4.1813        -293.9340462  15.796  14.663   4.783  16.515
  10     -293.9340462  4.3483        -289.5857748  2.4091        -291.9949069  11.527   8.899   8.179   9.659
   2     -291.9949069 0.47258        -291.5223275 0.11480        -291.6371306   6.220   5.865  11.415   6.921

 Number of TS in the path       =      9
 Number of cycles               =      8

 Elapsed time=                                52.42
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             57543 time=          28.69 %= 54.7
 OPTIM> # of energy+gradient+Hessian calls=      1140 time=           1.20 %=  2.3
