
 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)@comp35.ch.
                 Created on  5/28/12 at 12: 0:17 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.0213892     RMS force=    0.9088597446E-06
 OPTIM> Final energy  =    -291.6386911     RMS force=    0.9446844981E-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=     12321.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.10     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 210 RMS= 0.9891 Dev= 0.52% S= 26.74 time= 0.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.46

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     573 steps. Energy=    -290.7996971       time=       0.51
 Minus side of path:                     484 steps. Energy=    -283.3590836       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7996971  7.4763         -283.3233955 0.35688E-01     -283.3590836  12.020  11.893   3.369  23.448
        *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=     5942.9    
 decide> The unconnected minima in the chain and their distances are:
     2       17.99     4     3        4.88     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2147 Dev= 0.98% S= 20.97 time= 0.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.35

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     477 steps. Energy=    -290.5337900       time=       0.38
 Minus side of path:                     494 steps. Energy=    -292.8302714       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5337900 0.60744         -289.9263489  2.9039         -292.8302714   5.914   5.363   9.556   8.267
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3822 Dev= 0.87% S= 5.10 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     485 steps. Energy=    -290.7996971       time=       0.41
 Minus side of path:                     479 steps. Energy=    -290.0213892       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7996971  2.8918         -287.9079445  2.1134         -290.0213892   6.669   4.880   9.356   8.443
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6357.2    
 decide> The unconnected minima in the chain and their distances are:
     2        5.55     5     5       18.36     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3249 Dev= 1.07% S= 5.94 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     501 steps. Energy=    -291.6386911       time=       0.43
 Minus side of path:                     459 steps. Energy=    -290.5428009       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6386911  1.1113         -290.5274147 0.15386E-01     -290.5428009   5.313   5.180  16.480   4.794
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.4135 Dev= 0.20% S= 21.25 time= 0.54
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.39

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     672 steps. Energy=    -290.6485129       time=       0.74
 Minus side of path:                     523 steps. Energy=    -287.0383137       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6485129  7.0461         -283.6023763  3.4359         -287.0383137  18.038  15.104   3.633  21.743
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     4399.9    
 decide> The unconnected minima in the chain and their distances are:
     7       16.24     9     8        4.88     3 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 5.0990 Dev= 0.56% S= 20.68 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     500 steps. Energy=    -283.3435794       time=       0.41
 Minus side of path:                     498 steps. Energy=    -283.0805617       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.3435794  1.6595         -281.6840713  1.3965         -283.0805617   5.531   4.811   2.135  37.009
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3805 Dev= 0.98% S= 5.29 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     447 steps. Energy=    -290.7996971       time=       0.36
 Minus side of path:                     456 steps. Energy=    -290.6485129       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7996971 0.66194         -290.1377594 0.51075         -290.6485129   6.055   4.888  18.716   4.221
        Known (#3)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2035.0    
 decide> The unconnected minima in the chain and their distances are:
     7        9.34    10    10       10.68     9 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6303 Dev= 0.61% S= 10.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   1.86

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     520 steps. Energy=    -291.6386911       time=       0.42
 Minus side of path:                     523 steps. Energy=    -291.6386911       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6386911  2.7619         -288.8768025  2.7619         -291.6386911  11.787   4.875  18.386   4.297
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 9_S and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.7221 Dev= 0.73% S= 11.25 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     494 steps. Energy=    -284.9703423       time=       0.41
 Minus side of path:                     495 steps. Energy=    -284.9766849       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9703423  1.5882         -283.3821709  1.5945         -284.9766849   5.459   4.949   2.280  34.643
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     1652.4    
 decide> The unconnected minima in the chain and their distances are:
     7        1.69     5     5        9.64    10    11        3.82    14    13        8.86     9 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0427 Dev= 0.54% S= 1.70 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     442 steps. Energy=    -290.5337900       time=       0.34
 Minus side of path:                     475 steps. Energy=    -290.5428009       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5337900 0.38539E-01     -290.4952513 0.47550E-01     -290.5428009   1.716   1.695   5.668  13.939
        Known (#5)                                              Known (#7)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8940 Dev= 0.55% S= 11.04 time= 0.08
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.53

 tryconnect> 70-iteration DNEB run for minima 11_U and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7537 Dev= 1.71% S= 4.16 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     491 steps. Energy=    -284.9766849       time=       0.40
 Minus side of path:                     459 steps. Energy=    -283.0805617       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9766849  1.9669         -283.0097617 0.70800E-01     -283.0805617   4.073   3.817  20.692   3.818
        Known (#14)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2557 Dev= 0.56% S= 9.01 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number        9 energy=     -283.3821708591
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     501 steps. Energy=    -284.9703423       time=       0.41
 Minus side of path:                     507 steps. Energy=    -284.9766849       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9703423  1.5882         -283.3821709  1.5945         -284.9766849   5.459   4.949   2.276  34.709
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1976.1    
 decide> The unconnected minima in the chain and their distances are:
     7       10.14    11    14        9.77     9 
 

 tryconnect> 105-iteration DNEB run for minima 7_F and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.2398 Dev= 1.30% S= 11.99 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     482 steps. Energy=    -283.0805617       time=       0.39
 Minus side of path:                     583 steps. Energy=    -292.8302714       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.0805617  1.8484         -281.2321206  11.598         -292.8302714  12.481  10.470   3.871  20.409
        Known (#11)                                             Known (#6)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2945 Dev= 0.42% S= 9.88 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     478 steps. Energy=    -285.6739377       time=       0.39
 Minus side of path:                     455 steps. Energy=    -284.9766849       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.6739377  1.2918         -284.3821860 0.59450         -284.9766849   5.939   5.653   2.990  26.422
        *NEW* (Placed in 15)                                    Known (#14)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     357.70    
 decide> The unconnected minima in the chain and their distances are:
    15        7.10     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3001 Dev= 0.54% S= 7.14 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     501 steps. Energy=    -286.2150318       time=       0.42
 Minus side of path:                     463 steps. Energy=    -285.6739377       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.2150318 0.57450         -285.6405361 0.33402E-01     -285.6739377   3.523   3.365   8.746   9.033
        *NEW* (Placed in 16)                                    Known (#15)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     306.15    
 decide> The unconnected minima in the chain and their distances are:
    16        6.74     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1550 Dev= 0.67% S= 6.78 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     446 steps. Energy=    -286.9604710       time=       0.37
 Minus side of path:                     416 steps. Energy=    -286.2150318       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.9604710  1.0752         -285.8852727 0.32976         -286.2150318   6.932   6.539   5.108  15.467
        *NEW* (Placed in 17)                                    Known (#16)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     2.0595    
 decide> The unconnected minima in the chain and their distances are:
    17        1.27     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0225 Dev= 0.42% S= 1.28 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=   0.39

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     417 steps. Energy=    -287.0383137       time=       0.33
 Minus side of path:                     390 steps. Energy=    -286.9604710       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.0383137 0.83987E-01     -286.9543264 0.61446E-02     -286.9604710   1.286   1.272  11.115   7.107
        Known (#9)                                              Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -290.0213892  2.1134        -287.9079445  2.8918        -290.7996971   6.669   4.880   9.356   8.443
   7     -290.7996971 0.66194        -290.1377594 0.51075        -290.6485129   6.055   4.888  18.716   4.221
   5     -290.6485129  7.0461        -283.6023763  3.4359        -287.0383137  18.038  15.104   3.633  21.743
  17     -287.0383137 0.83987E-01    -286.9543264 0.61446E-02    -286.9604710   1.286   1.272  11.115   7.107
  16     -286.9604710  1.0752        -285.8852727 0.32976        -286.2150318   6.932   6.539   5.108  15.467
  15     -286.2150318 0.57450        -285.6405361 0.33402E-01    -285.6739377   3.523   3.365   8.746   9.033
  14     -285.6739377  1.2918        -284.3821860 0.59450        -284.9766849   5.939   5.653   2.990  26.422
  11     -284.9766849  1.9669        -283.0097617 0.70800E-01    -283.0805617   4.073   3.817  20.692   3.818
  13     -283.0805617  1.8484        -281.2321206  11.598        -292.8302714  12.481  10.470   3.871  20.409
   2     -292.8302714  2.9039        -289.9263489 0.60744        -290.5337900   5.914   5.363   9.556   8.267
  10     -290.5337900 0.38539E-01    -290.4952513 0.47550E-01    -290.5428009   1.716   1.695   5.668  13.939
   4     -290.5428009 0.15386E-01    -290.5274147  1.1113        -291.6386911   5.313   5.180  16.480   4.794

 Number of TS in the path       =     12
 Number of cycles               =     10

 Elapsed time=                                37.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             33528 time=          18.62 %= 50.2
 OPTIM> # of energy+gradient+Hessian calls=       806 time=           0.95 %=  2.6
