
 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: 4:27 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=    -292.4977479     RMS force=    0.7278454191E-06
 OPTIM> Final energy  =    -292.6004611     RMS force=    0.9191864151E-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=     36514.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.18     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 315 RMS= 0.8788 Dev= 0.64% S= 36.29 time= 1.56
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     522 steps. Energy=    -294.1891557       time=       0.41
 Minus side of path:                     540 steps. Energy=    -292.6896602       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1891557  4.7619         -289.4272752  3.2624         -292.6896602  11.307   7.505  10.522   7.508
        *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=     23815.    
 decide> The unconnected minima in the chain and their distances are:
     2        7.26     4     4       28.62     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1817 Dev= 0.41% S= 7.28 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     473 steps. Energy=    -292.6004611       time=       0.37
 Minus side of path:                     501 steps. Energy=    -292.6896602       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6004611 0.32705         -292.2734132 0.41625         -292.6896602   7.548   7.257   2.519  31.361
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 280 RMS= 0.7768 Dev= 0.94% S= 30.45 time= 1.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     586 steps. Energy=    -292.3488456       time=       0.47
 Minus side of path:                     505 steps. Energy=    -292.3554352       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3488456  1.0429         -291.3059180  1.0495         -292.3554352   6.818   5.901   3.375  23.409
        *NEW* (Placed in 5)                                     *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      3 steps with      2 missing connections, weight=     21966.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.99     5     5        3.42     1 
 

 tryconnect> 280-iteration DNEB run for minima 4_F and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 280 RMS= 0.8711 Dev= 0.81% S= 29.71 time= 1.21
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.35

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     531 steps. Energy=    -290.1089461       time=       0.42
 Minus side of path:                     522 steps. Energy=    -290.9840374       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1089461  1.4373         -288.6716282  2.3124         -290.9840374   5.956   5.617   6.093  12.965
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0741 Dev= 0.78% S= 3.47 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     519 steps. Energy=    -292.4977479       time=       0.40
 Minus side of path:                     508 steps. Energy=    -292.3488456       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4977479 0.16205         -292.3356934 0.13152E-01     -292.3488456   3.482   3.423  19.771   3.996
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     9263.5    
 decide> The unconnected minima in the chain and their distances are:
     4       13.36     8     7       19.02     5 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.2709 Dev= 0.22% S= 13.58 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     581 steps. Energy=    -290.9840374       time=       0.48
 Minus side of path:                     636 steps. Energy=    -293.1420164       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9840374  2.4686         -288.5154019  4.6266         -293.1420164  23.805  19.644   2.460  32.120
        Known (#8)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 5_S and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 175 RMS= 1.3813 Dev= 0.73% S= 20.62 time= 0.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.58
 isnewts> transition state is the same as number        3 energy=     -291.3059179824
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     594 steps. Energy=    -292.3488456       time=       0.48
 Minus side of path:                     513 steps. Energy=    -292.3554352       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3488456  1.0429         -291.3059180  1.0495         -292.3554352   6.818   5.901   3.375  23.405
        Known (#5)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     12414.    
 decide> The unconnected minima in the chain and their distances are:
     4       16.73     7     7       19.77     6 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 175 RMS= 0.7042 Dev= 1.93% S= 17.18 time= 0.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     520 steps. Energy=    -294.1891557       time=       0.41
 Minus side of path:                     524 steps. Energy=    -292.6896602       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1891557  3.5570         -290.6321570  2.0575         -292.6896602   6.382   5.878  14.133   5.590
        *NEW* (Placed in 10)                                    Known (#4)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_S and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 359 RMS= 9.8552 Dev= 3.72% S= 21.04 time= 0.96
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     630 steps. Energy=    -294.0105974       time=       0.53
 Minus side of path:                     613 steps. Energy=    -291.9604612       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0105974  8.2096         -285.8010246  6.1594         -291.9604612  17.846   6.967  12.607   6.266
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     10304.    
 decide> The unconnected minima in the chain and their distances are:
     4       10.18    12    12        9.11     8     7       20.40     1 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.5568 Dev= 0.39% S= 10.26 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     526 steps. Energy=    -292.6896602       time=       0.42
 Minus side of path:                     535 steps. Energy=    -291.9604612       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6896602  3.5727         -289.1169992  2.8435         -291.9604612  11.349  10.181   2.913  27.119
        Known (#4)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.3392 Dev= 1.10% S= 9.19 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     564 steps. Energy=    -291.9604612       time=       0.45
 Minus side of path:                     552 steps. Energy=    -290.9840374       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9604612  1.5710         -290.3894116 0.59463         -290.9840374  10.692   9.125   2.106  37.504
        Known (#12)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 7_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      29.25260720    
 Double-ended search iterations= 210 RMS= 1.2147 Dev= 2.36% S= 22.17 time= 0.64
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.22

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     518 steps. Energy=    -288.1601233       time=       0.41
 Minus side of path:                     518 steps. Energy=    -290.1089461       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1601233 0.79964         -287.3604818  2.7485         -290.1089461   6.150   4.582   2.227  35.474
        *NEW* (Placed in 13)                                    Known (#7)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4540.7    
 decide> The unconnected minima in the chain and their distances are:
    13       16.56     5 
 

 tryconnect> 140-iteration DNEB run for minima 5_S and 13_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 140 RMS= 1.6632 Dev= 2.20% S= 18.15 time= 0.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     617 steps. Energy=    -286.8654417       time=       0.51
 Minus side of path:                     547 steps. Energy=    -292.3488456       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8654417  2.5647         -284.3007842  8.0481         -292.3488456  11.452   7.579   6.612  11.949
        *NEW* (Placed in 14)                                    Known (#5)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4519.1    
 decide> The unconnected minima in the chain and their distances are:
    13       16.53    14 
 

 tryconnect> 140-iteration DNEB run for minima 13_F and 14_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 172 RMS= 10.3730 Dev= 42.08% S= 18.80 time= 0.38
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     898 steps. Energy=    -296.4211694       time=       0.86
 Minus side of path:                     554 steps. Energy=    -286.8654417       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  10.410         -286.0111979 0.85424         -286.8654417  18.142   9.897   7.763  10.176
        *NEW* (Placed in 15)                                    Known (#14)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5794.4    
 decide> The unconnected minima in the chain and their distances are:
    13       17.96     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 175 RMS= 1.2011 Dev= 1.89% S= 19.64 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.83
 isnewts> transition state is the same as number       13 energy=     -284.3007841859
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     622 steps. Energy=    -286.8654417       time=       0.51
 Minus side of path:                     554 steps. Energy=    -292.3488456       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8654417  2.5647         -284.3007842  8.0481         -292.3488456  11.456   7.591   6.467  12.216
        Known (#14)                                             Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     6048.0    
 decide> The unconnected minima in the chain and their distances are:
    13       18.22     6 
 

 tryconnect> 175-iteration DNEB run for minima 6_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 12.8706 Dev= 29.41% S= 27.14 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   1.70

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     576 steps. Energy=    -292.2459201       time=       0.47
 Minus side of path:                     546 steps. Energy=    -287.6823944       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2459201  4.7700         -287.4759226 0.20647         -287.6823944  15.157  14.916   1.971  40.083
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     7019.2    
 decide> The unconnected minima in the chain and their distances are:
     7       19.15    14 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 344 RMS= 13.7201 Dev= 19.94% S= 23.35 time= 0.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.97
 isnewts> transition state is the same as number       12 energy=     -287.3604817892
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     513 steps. Energy=    -288.1601233       time=       0.40
 Minus side of path:                     514 steps. Energy=    -290.1089461       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1601233 0.79964         -287.3604818  2.7485         -290.1089461   6.150   4.582   2.226  35.483
        Known (#13)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     9038.1    
 decide> The unconnected minima in the chain and their distances are:
    13       16.53    14 
 

 tryconnect> 805-iteration DNEB run for minima 13_F and 14_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0565 Dev= 5.08% S= 19.12 time= 9.83
 Following    2 images are candidates for TS:   11   17  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.33
 isnewts> transition state is the same as number       14 energy=     -286.0111979047
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     626 steps. Energy=    -296.4211694       time=       0.51
 Minus side of path:                     645 steps. Energy=    -292.5947765       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  8.5490         -287.8722038  4.7226         -292.5947765  34.001  31.959   2.799  28.225
        Known (#15)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     875 steps. Energy=    -296.4211694       time=       0.82
 Minus side of path:                     553 steps. Energy=    -286.8654417       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  10.410         -286.0111979 0.85424         -286.8654417  18.143   9.900   7.731  10.219
        Known (#15)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     801.58    
 decide> The unconnected minima in the chain and their distances are:
     8        9.29    18 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.6698 Dev= 1.91% S= 9.50 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     535 steps. Energy=    -292.5947765       time=       0.44
 Minus side of path:                     499 steps. Energy=    -292.9729405       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5947765  2.5475         -290.0472605  2.9257         -292.9729405   5.792   4.642   2.455  32.176
        Known (#18)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     658.63    
 decide> The unconnected minima in the chain and their distances are:
     8        8.70    19 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4815 Dev= 0.18% S= 8.81 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        4 energy=     -288.6716282452
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     519 steps. Energy=    -290.9840374       time=       0.41
 Minus side of path:                     539 steps. Energy=    -290.1089461       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9840374  2.3124         -288.6716282  1.4373         -290.1089461   5.956   5.618   6.088  12.976
        Known (#8)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     939.23    
 decide> The unconnected minima in the chain and their distances are:
     7        9.79    19 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3544 Dev= 0.71% S= 9.81 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     592 steps. Energy=    -292.9729405       time=       0.49
 Minus side of path:                     545 steps. Energy=    -290.1089461       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9729405  3.0215         -289.9514883 0.15746         -290.1089461  15.456   9.798   2.357  33.524
        Known (#19)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -292.4977479 0.16205        -292.3356934 0.13152E-01    -292.3488456   3.482   3.423  19.771   3.996
  13     -292.3488456  8.0481        -284.3007842  2.5647        -286.8654417  11.452   7.579   6.612  11.949
  14     -286.8654417 0.85424        -286.0111979  10.410        -296.4211694  18.142   9.897   7.763  10.176
  18     -296.4211694  8.5490        -287.8722038  4.7226        -292.5947765  34.001  31.959   2.799  28.225
  20     -292.5947765  2.5475        -290.0472605  2.9257        -292.9729405   5.792   4.642   2.455  32.176
  22     -292.9729405  3.0215        -289.9514883 0.15746        -290.1089461  15.456   9.798   2.357  33.524
   4     -290.1089461  1.4373        -288.6716282  2.3124        -290.9840374   5.956   5.617   6.093  12.965
  11     -290.9840374 0.59463        -290.3894116  1.5710        -291.9604612  10.692   9.125   2.106  37.504
  10     -291.9604612  2.8435        -289.1169992  3.5727        -292.6896602  11.349  10.181   2.913  27.119
   2     -292.6896602 0.41625        -292.2734132 0.32705        -292.6004611   7.548   7.257   2.519  31.361

 Number of TS in the path       =     10
 Number of cycles               =     15

 Elapsed time=                                62.54
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             75546 time=          38.05 %= 60.8
 OPTIM> # of energy+gradient+Hessian calls=       985 time=           1.01 %=  1.6
