
 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)@comp33.ch.
                 Created on  5/28/12 at 11:49: 2 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=    -292.6554251     RMS force=    0.7483761485E-06
 OPTIM> Final energy  =    -292.1018859     RMS force=    0.8819792197E-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=     6358.8    
 decide> The unconnected minima in the chain and their distances are:
     2       18.53     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.9226 Dev= 1.83% S= 22.49 time= 0.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   1.33

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     538 steps. Energy=    -290.6256214       time=       0.45
 Minus side of path:                     506 steps. Energy=    -288.7291652       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6256214  2.0725         -288.5531604 0.17600         -288.7291652   7.908   6.782   2.324  33.993
        *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      3 steps with      2 missing connections, weight=     3247.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.47     3     4       10.94     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5083 Dev= 0.38% S= 15.24 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     509 steps. Energy=    -292.1018859       time=       0.42
 Minus side of path:                     597 steps. Energy=    -291.1119904       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1018859  7.5912         -284.5106505  6.6013         -291.1119904  14.673  10.340   9.023   8.755
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5412 Dev= 0.63% S= 11.52 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     549 steps. Energy=    -288.7291652       time=       0.47
 Minus side of path:                     563 steps. Energy=    -288.8666125       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7291652 0.98094         -287.7482292  1.1184         -288.8666125  17.399  17.164   2.102  37.575
        Known (#4)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     967.66    
 decide> The unconnected minima in the chain and their distances are:
     5        6.83     3     6        8.66     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0049 Dev= 0.42% S= 8.37 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=   1.95

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     487 steps. Energy=    -288.6286551       time=       0.40
 Minus side of path:                     531 steps. Energy=    -290.6256214       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6286551 0.53478E-01     -288.5751770  2.0504         -290.6256214  10.739  10.599   2.312  34.175
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4182 Dev= 0.52% S= 8.93 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.22
 isnewts> transition state is the same as number        3 energy=     -287.7482291768
 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:                     549 steps. Energy=    -288.7291652       time=       0.47
 Minus side of path:                     562 steps. Energy=    -288.8666125       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7291652 0.98094         -287.7482292  1.1184         -288.8666125  17.399  17.164   2.102  37.587
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1810.0    
 decide> The unconnected minima in the chain and their distances are:
     5        8.40     4     7       10.68     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.9782 Dev= 1.06% S= 9.99 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   1.53

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     659 steps. Energy=    -288.7291652       time=       0.59
 Minus side of path:                    1117 steps. Energy=    -295.7021402       time=       1.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7291652  6.4084         -282.3207667  13.381         -295.7021402  54.553  42.484   2.154  36.681
        Known (#4)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4433 Dev= 1.69% S= 11.41 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     511 steps. Energy=    -294.5930810       time=       0.43
 Minus side of path:                     447 steps. Energy=    -291.4130795       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5930810  3.1962         -291.3968603 0.16219E-01     -291.4130795   5.383   4.931   4.928  16.032
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     1846.3    
 decide> The unconnected minima in the chain and their distances are:
     5        6.83     3     4        3.30     9     9       10.55     1 
 

 tryconnect> 525-iteration DNEB run for minima 3_U and 5_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 525 RMS= 4.1211 Dev= 3.77% S= 11.33 time= 4.57
 Following    3 images are candidates for TS:    1    3    7  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         18
 DNEB run yielded 3 true transition state(s) time=   2.33
 isnewts> transition state is the same as number        8 energy=     -289.0300623846
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     535 steps. Energy=    -290.6256214       time=       0.45
 Minus side of path:                     494 steps. Energy=    -293.2048437       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6256214  1.5956         -289.0300624  4.1748         -293.2048437  11.518  11.028   2.836  27.860
        Known (#3)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     546 steps. Energy=    -290.6256214       time=       0.46
 Minus side of path:                     509 steps. Energy=    -293.2048437       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6256214  1.5956         -289.0300624  4.1748         -293.2048437  11.518  11.029   2.835  27.870
        Known (#3)                                              Known (#11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     549 steps. Energy=    -291.1119904       time=       0.46
 Minus side of path:                     544 steps. Energy=    -290.6256214       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1119904  5.0144         -286.0976169  4.5280         -290.6256214  10.126   6.845  12.247   6.451
        Known (#5)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4464 Dev= 1.85% S= 3.93 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     517 steps. Energy=    -293.4723152       time=       0.43
 Minus side of path:                     518 steps. Energy=    -288.7291652       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4723152  4.9573         -288.5150045 0.21416         -288.7291652   8.759   7.752   8.963   8.814
        *NEW* (Placed in 12)                                    Known (#4)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1286 Dev= 0.11% S= 10.63 time= 0.18
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     474 steps. Energy=    -292.6554251       time=       0.37
 Minus side of path:                     523 steps. Energy=    -293.7375966       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6554251 0.19644E-03     -292.6552286  1.0824         -293.7375966   2.607   2.588   4.263  18.532
        Known (#1)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     706.10    
 decide> The unconnected minima in the chain and their distances are:
     6        8.90    13 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3934 Dev= 0.29% S= 9.10 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.45
 isnewts> transition state is the same as number        3 energy=     -287.7482291768
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     957.12    
 decide> The unconnected minima in the chain and their distances are:
     4        3.30     9     9        9.60    13 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 9_U using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 245 RMS= 0.1746 Dev= 4.83% S= 4.29 time= 1.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     542 steps. Energy=    -289.5190054       time=       0.44
 Minus side of path:                     564 steps. Energy=    -291.1119904       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5190054  1.1364         -288.3826070  2.7294         -291.1119904  19.364  18.646   2.057  38.407
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0764 Dev= 0.01% S= 9.62 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=   0.50

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     495 steps. Energy=    -293.7375966       time=       0.40
 Minus side of path:                     508 steps. Energy=    -294.5930810       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7375966 0.10480         -293.6328008 0.96028         -294.5930810   9.701   9.603   2.533  31.192
        Known (#13)                                             Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     107.39    
 decide> The unconnected minima in the chain and their distances are:
     4        3.30     9 
 

 tryconnect> 490-iteration DNEB run for minima 4_F and 9_S using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 490 RMS= 0.3191 Dev= 3.09% S= 6.91 time= 4.04
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     518 steps. Energy=    -294.5930810       time=       0.43
 Minus side of path:                     541 steps. Energy=    -291.1119904       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5930810  6.3661         -288.2269385  2.8851         -291.1119904  10.945   8.883   2.749  28.737
        Known (#9)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     34.789    
 decide> The unconnected minima in the chain and their distances are:
     6        3.26    14 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1791 Dev= 0.33% S= 3.33 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     525 steps. Energy=    -288.8666125       time=       0.42
 Minus side of path:                     514 steps. Energy=    -289.5190054       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8666125 0.59080         -288.2758149  1.2432         -289.5190054   4.060   3.265   9.369   8.432
        Known (#6)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -292.6554251 0.19644E-03    -292.6552286  1.0824        -293.7375966   2.607   2.588   4.263  18.532
  14     -293.7375966 0.10480        -293.6328008 0.96028        -294.5930810   9.701   9.603   2.533  31.192
  15     -294.5930810  6.3661        -288.2269385  2.8851        -291.1119904  10.945   8.883   2.749  28.737
  13     -291.1119904  2.7294        -288.3826070  1.1364        -289.5190054  19.364  18.646   2.057  38.407
  16     -289.5190054  1.2432        -288.2758149 0.59080        -288.8666125   4.060   3.265   9.369   8.432
   3     -288.8666125  1.1184        -287.7482292 0.98094        -288.7291652  17.399  17.164   2.102  37.575
   1     -288.7291652 0.17600        -288.5531604  2.0725        -290.6256214   7.908   6.782   2.324  33.993
  10     -290.6256214  4.5280        -286.0976169  5.0144        -291.1119904  10.126   6.845  12.247   6.451
   2     -291.1119904  6.6013        -284.5106505  7.5912        -292.1018859  14.673  10.340   9.023   8.755

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

 Elapsed time=                                44.07
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             47394 time=          25.98 %= 58.9
 OPTIM> # of energy+gradient+Hessian calls=       808 time=           0.88 %=  2.0
