
 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 11:46: 8 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=    -293.3877298     RMS force=    0.9521956917E-06
 OPTIM> Final energy  =    -300.0061804     RMS force=    0.9512303009E-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=     3406.0    
 decide> The unconnected minima in the chain and their distances are:
     2       15.05     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.6993 Dev= 1.42% S= 17.89 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     456 steps. Energy=    -300.0061804       time=       0.37
 Minus side of path:                     428 steps. Energy=    -299.8246743       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.0061804  4.0362         -295.9699992  3.8547         -299.8246743  12.004  11.194   6.654  11.872
        Known (#2)                                              *NEW* (Placed in 3)
 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=     2307.4    
 decide> The unconnected minima in the chain and their distances are:
     3       13.21     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5017 Dev= 0.68% S= 15.49 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     534 steps. Energy=    -299.8039088       time=       0.45
 Minus side of path:                     514 steps. Energy=    -299.3183006       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8039088  10.163         -289.6406322  9.6777         -299.3183006  19.322   9.027   5.210  15.163
        *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=     1748.6    
 decide> The unconnected minima in the chain and their distances are:
     3        5.29     5     4       11.70     1 
 

 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= 0.2758 Dev= 0.39% S= 5.53 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     413 steps. Energy=    -299.3183006       time=       0.33
 Minus side of path:                     405 steps. Energy=    -299.8246743       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.3183006  2.4121         -296.9061640  2.9185         -299.8246743   5.730   5.296   6.288  12.563
        Known (#5)                                              Known (#3)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0205 Dev= 0.17% S= 12.53 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   1.72

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     463 steps. Energy=    -295.5185391       time=       0.38
 Minus side of path:                     530 steps. Energy=    -299.1929156       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5185391 0.31843E-01     -295.4866957  3.7062         -299.1929156   9.367   8.449   9.127   8.655
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2488.9    
 decide> The unconnected minima in the chain and their distances are:
     5       13.55     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 1.4579 Dev= 0.54% S= 16.07 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.98
 isnewts> transition state is the same as number        2 energy=     -289.6406321782
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     513 steps. Energy=    -299.3183006       time=       0.43
 Minus side of path:                     548 steps. Energy=    -299.8039088       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.3183006  9.6777         -289.6406322  10.163         -299.8039088  19.321   9.028   5.189  15.224
        Known (#5)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3107.5    
 decide> The unconnected minima in the chain and their distances are:
     5       10.04     6     6       12.80     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5806 Dev= 1.81% S= 12.14 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     508 steps. Energy=    -295.5185391       time=       0.42
 Minus side of path:                     498 steps. Energy=    -295.1427121       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5185391  3.0334         -292.4851837  2.6575         -295.1427121  10.031   7.696  10.561   7.480
        Known (#6)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2830 Dev= 0.64% S= 13.88 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     446 steps. Energy=    -293.3877298       time=       0.36
 Minus side of path:                     461 steps. Energy=    -292.7512313       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3877298  2.9104         -290.4773296  2.2739         -292.7512313  10.004   9.465   5.398  14.636
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     942.73    
 decide> The unconnected minima in the chain and their distances are:
     5        9.81     9 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7933 Dev= 1.08% S= 11.81 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   1.28
 isnewts> transition state is the same as number        4 energy=     -295.4866956862
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     460 steps. Energy=    -295.5185391       time=       0.37
 Minus side of path:                     526 steps. Energy=    -299.1929156       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5185391 0.31843E-01     -295.4866957  3.7062         -299.1929156   9.367   8.449   9.135   8.648
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     945.10    
 decide> The unconnected minima in the chain and their distances are:
     3        9.81     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.8797 Dev= 1.64% S= 11.72 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number        3 energy=     -296.9061640213
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     414 steps. Energy=    -299.8246743       time=       0.33
 Minus side of path:                     423 steps. Energy=    -299.3183006       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8246743  2.9185         -296.9061640  2.4121         -299.3183006   5.730   5.297   6.255  12.630
        Known (#3)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1133.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.25     8     6        7.00     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3745 Dev= 0.26% S= 9.61 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     486 steps. Energy=    -295.1427121       time=       0.40
 Minus side of path:                     468 steps. Energy=    -291.7835701       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.1427121  3.4740         -291.6686792 0.11489         -291.7835701   4.372   3.835   9.292   8.502
        Known (#8)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4967 Dev= 0.48% S= 7.68 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.37
 isnewts> transition state is the same as number        4 energy=     -295.4866956862
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1237.5    
 decide> The unconnected minima in the chain and their distances are:
     4       10.74     9 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 6.2851 Dev= 0.36% S= 11.45 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     503 steps. Energy=    -299.8246743       time=       0.42
 Minus side of path:                     404 steps. Energy=    -292.7512313       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8246743  7.1828         -292.6418924 0.10934         -292.7512313   9.199   8.627   6.245  12.649
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     110.28    
 decide> The unconnected minima in the chain and their distances are:
     3        4.80    11 
 

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.5771 Dev= 4.05% S= 7.46 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   1.57

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     418 steps. Energy=    -299.8246743       time=       0.33
 Minus side of path:                     414 steps. Energy=    -299.3183006       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8246743  2.9185         -296.9061640  2.4121         -299.3183006   5.730   5.296   6.288  12.564
        Known (#11)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     110.23    
 decide> The unconnected minima in the chain and their distances are:
     5        4.79    12 
 

 checkpair> Energies of the minima in the pair     5   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 3.4138 Dev= 7.25% S= 7.60 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     431 steps. Energy=    -299.8246743       time=       0.35
 Minus side of path:                     451 steps. Energy=    -300.0061804       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8246743  3.8547         -295.9699992  4.0362         -300.0061804  12.004  11.192   6.680  11.827
        Known (#11)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     110.38    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    13 
 

 checkpair> Energies of the minima in the pair     2   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 4.7699 Dev= 10.75% S= 7.32 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     471 steps. Energy=    -298.9907439       time=       0.39
 Minus side of path:                     456 steps. Energy=    -300.0061804       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9907439  4.3940         -294.5967380  5.4094         -300.0061804   9.186   5.610  14.979   5.274
        *NEW* (Placed in 14)                                    Known (#13)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     36.828    
 decide> The unconnected minima in the chain and their distances are:
     2        3.33    14 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1270 Dev= 0.15% S= 3.37 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.44

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     427 steps. Energy=    -300.0061804       time=       0.34
 Minus side of path:                     425 steps. Energy=    -298.9907439       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.0061804  1.2732         -298.7330017 0.25774         -298.9907439   3.420   3.327   8.220   9.611
        Known (#2)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -293.3877298  2.9104        -290.4773296  2.2739        -292.7512313  10.004   9.465   5.398  14.636
  11     -292.7512313 0.10934        -292.6418924  7.1828        -299.8246743   9.199   8.627   6.245  12.649
  13     -299.8246743  3.8547        -295.9699992  4.0362        -300.0061804  12.004  11.192   6.680  11.827
  14     -300.0061804  5.4094        -294.5967380  4.3940        -298.9907439   9.186   5.610  14.979   5.274
  15     -298.9907439 0.25774        -298.7330017  1.2732        -300.0061804   3.420   3.327   8.220   9.611

 Number of TS in the path       =      5
 Number of cycles               =     13

 Elapsed time=                                29.58
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             26519 time=          15.08 %= 51.0
 OPTIM> # of energy+gradient+Hessian calls=       752 time=           0.81 %=  2.7
