
 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 11:53:56 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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -291.4250170     RMS force=    0.9809288709E-06
 OPTIM> Final energy  =    -297.6893336     RMS force=    0.9765026582E-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=     33086.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.10     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 315 RMS= 0.5272 Dev= 0.77% S= 47.12 time= 1.59
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=   2.01

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     494 steps. Energy=    -292.0680768       time=       0.41
 Minus side of path:                     505 steps. Energy=    -293.2135762       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0680768 0.23441E-01     -292.0446354  1.1689         -293.2135762   4.077   3.735   2.670  29.588
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     508 steps. Energy=    -292.0073299       time=       0.42
 Minus side of path:                     504 steps. Energy=    -292.1587645       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0073299  3.2372         -288.7701251  3.3886         -292.1587645   8.268   6.300   9.915   7.968
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     17645.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.95     5     6       23.44     3     3       13.74     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.4100 Dev= 1.78% S= 14.29 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     551 steps. Energy=    -297.6893336       time=       0.45
 Minus side of path:                     512 steps. Energy=    -292.0073299       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.6893336  8.5994         -289.0898861  2.9174         -292.0073299  13.224  12.392   5.793  13.637
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_U and 6_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 245 RMS= 0.4304 Dev= 1.59% S= 29.01 time= 0.99
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     510 steps. Energy=    -292.3208531       time=       0.43
 Minus side of path:                     483 steps. Energy=    -292.2397741       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3208531  2.0771         -290.2437041  1.9961         -292.2397741  11.720  11.007   7.529  10.493
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1322 Dev= 0.09% S= 14.07 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     498 steps. Energy=    -292.3208531       time=       0.41
 Minus side of path:                     485 steps. Energy=    -292.2397741       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3208531  2.0771         -290.2437041  1.9961         -292.2397741  11.720  11.007   7.518  10.509
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     15111.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     7     6       23.70     4     3        4.95    11    10       11.60     1 
 

 checkpair> Energies of the minima in the pair     2    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7965 Dev= 1.12% S= 7.39 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   1.37

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     484 steps. Energy=    -294.3489692       time=       0.38
 Minus side of path:                     540 steps. Energy=    -297.6893336       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3489692 0.71271         -293.6362594  4.0531         -297.6893336  11.447   7.979   7.947   9.941
        *NEW* (Placed in 12)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 4_U and 6_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 0.5904 Dev= 1.13% S= 29.59 time= 0.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     514 steps. Energy=    -293.2135762       time=       0.43
 Minus side of path:                     482 steps. Energy=    -292.0680768       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762  1.1689         -292.0446354 0.23441E-01     -292.0680768   4.077   3.734   2.677  29.510
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0357 Dev= 0.04% S= 4.95 time= 0.09
 No maximum in profile - using highest image
 Following    0 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 8 ...
 Plus  side of path:                     459 steps. Energy=    -292.0680768       time=       0.37
 Minus side of path:                     508 steps. Energy=    -292.2397741       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0680768 0.45107E-03     -292.0676257 0.17215         -292.2397741   4.954   4.950   2.583  30.585
        Known (#3)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6181 Dev= 0.15% S= 11.64 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     498 steps. Energy=    -291.4250170       time=       0.41
 Minus side of path:                     540 steps. Energy=    -292.3208531       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4250170 0.23426         -291.1907619  1.1301         -292.3208531  11.791  11.602   2.286  34.556
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     13124.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80     7     6       23.39    14    13        4.79     4 
 

 checkpair> Energies of the minima in the pair     2    7 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 7_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 385 RMS= 0.1026 Dev= 5.36% S= 11.89 time= 2.54
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     473 steps. Energy=    -294.3489692       time=       0.37
 Minus side of path:                     497 steps. Energy=    -296.9227884       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3489692  1.9288         -292.4201851  4.5026         -296.9227884   6.597   6.199   8.256   9.568
        Known (#12)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 6_U and 14_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 1.5061 Dev= 0.83% S= 26.34 time= 1.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     452 steps. Energy=    -292.0867878       time=       0.34
 Minus side of path:                     470 steps. Energy=    -290.5536229       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.6605         -290.4262477 0.12738         -290.5536229   3.619   3.557   5.247  15.058
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     4   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6536 Dev= 1.42% S= 7.34 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     537 steps. Energy=    -293.2135762       time=       0.45
 Minus side of path:                     529 steps. Energy=    -290.7059139       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762  4.7391         -288.4744719  2.2314         -290.7059139  16.743  12.100   3.871  20.407
        Known (#13)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     6426.3    
 decide> The unconnected minima in the chain and their distances are:
     2        2.78    15     6        8.22    17    16       17.90    14    14        4.79     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0591 Dev= 0.09% S= 2.80 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     453 steps. Energy=    -296.9227884       time=       0.34
 Minus side of path:                     466 steps. Energy=    -297.6893336       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9227884 0.29519E-01     -296.8932699 0.79606         -297.6893336   2.873   2.777  12.239   6.455
        Known (#15)                                             Known (#2)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_F and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1584 Dev= 0.16% S= 8.31 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=   0.61

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     510 steps. Energy=    -291.6433655       time=       0.40
 Minus side of path:                     517 steps. Energy=    -291.6786645       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6433655  1.5401         -290.1032678  1.5754         -291.6786645   6.770   5.940   6.258  12.624
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 14_U and 16_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.3081 Dev= 0.29% S= 19.15 time= 0.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     493 steps. Energy=    -292.0867878       time=       0.39
 Minus side of path:                     515 steps. Energy=    -292.0680768       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.3037         -290.7830996  1.2850         -292.0680768  19.254  17.970   4.256  18.563
        Known (#16)                                             Known (#14)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.3126 Dev= 0.95% S= 7.45 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.96
 isnewts> transition state is the same as number        4 energy=     -290.2437040854
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     489 steps. Energy=    -292.2397741       time=       0.41
 Minus side of path:                     524 steps. Energy=    -292.3208531       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2397741  1.9961         -290.2437041  2.0771         -292.3208531  11.720  11.007   7.544  10.472
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     552.47    
 decide> The unconnected minima in the chain and their distances are:
     6        3.95    19    19        6.47    17    13        4.79     4 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 19_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7058 Dev= 0.45% S= 3.97 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     492 steps. Energy=    -291.6433655       time=       0.38
 Minus side of path:                     521 steps. Energy=    -292.1587645       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6433655 0.24099E-01     -291.6192667 0.53950         -292.1587645   4.053   3.953   1.855  42.588
        Known (#19)                                             Known (#6)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8079 Dev= 0.18% S= 6.55 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.77
 isnewts> transition state is the same as number       14 energy=     -290.1032677644
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     508 steps. Energy=    -291.6433655       time=       0.39
 Minus side of path:                     525 steps. Energy=    -291.6786645       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6433655  1.5401         -290.1032678  1.5754         -291.6786645   6.770   5.940   6.262  12.617
        Known (#19)                                             Known (#20)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair     4   13 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_S and 13_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 385 RMS= 0.1743 Dev= 4.68% S= 14.84 time= 2.73
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   1.59
 isnewts> transition state is the same as number        4 energy=     -290.2437040854
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     486 steps. Energy=    -292.2941088       time=       0.39
 Minus side of path:                     523 steps. Energy=    -293.2135762       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2941088  3.9797         -288.3143691  4.8992         -293.2135762  10.198   6.553   9.708   8.138
        *NEW* (Placed in 21)                                    Known (#4)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     635.36    
 decide> The unconnected minima in the chain and their distances are:
    19        6.47    17    13        4.54    21 
 

 tryconnect> 490-iteration DNEB run for minima 17_U and 19_F using 14 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 490 RMS= 0.0378 Dev= 11.54% S= 7.45 time= 3.71
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.58
 isnewts> transition state is the same as number       14 energy=     -290.1032677644
 tryconnect> Will not repeat search for TS      1 same as TS     14

 tryconnect> 70-iteration DNEB run for minima 13_U and 21_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5408 Dev= 0.52% S= 5.00 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     498 steps. Energy=    -292.2941088       time=       0.40
 Minus side of path:                     525 steps. Energy=    -292.0680768       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2941088  3.2513         -289.0428230  3.0253         -292.0680768   6.286   5.838   7.211  10.955
        Known (#21)                                             Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     657.16    
 decide> The unconnected minima in the chain and their distances are:
    19        8.69    16 
 

 tryconnect> 70-iteration DNEB run for minima 16_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3702 Dev= 0.12% S= 8.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.73
 isnewts> transition state is the same as number       11 energy=     -290.4262476729
 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:                     493 steps. Energy=    -292.0867878       time=       0.38
 Minus side of path:                     480 steps. Energy=    -290.5536229       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.6605         -290.4262477 0.12738         -290.5536229   3.619   3.557   5.269  14.993
        Known (#16)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     812.94    
 decide> The unconnected minima in the chain and their distances are:
    19        6.47    17 
 

 tryconnect> 805-iteration DNEB run for minima 17_S and 19_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0296 Dev= 3.85% S= 7.79 time= 9.98
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=   1.02
 isnewts> transition state is the same as number       14 energy=     -290.1032677644
 tryconnect> Will not repeat search for TS      2 same as TS     14

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     474 steps. Energy=    -290.5536229       time=       0.36
 Minus side of path:                     499 steps. Energy=    -292.0073299       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5536229 0.29324         -290.2603872  1.7469         -292.0073299   8.781   8.649   1.983  39.835
        Known (#17)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     74.761    
 decide> The unconnected minima in the chain and their distances are:
    20        4.21    22 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 22_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0630 Dev= 0.09% S= 4.22 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     487 steps. Energy=    -291.6786645       time=       0.37
 Minus side of path:                     515 steps. Energy=    -292.0073299       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6786645 0.90782E-01     -291.5878829 0.41945         -292.0073299   4.336   4.213   1.734  45.572
        Known (#20)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -291.4250170 0.23426        -291.1907619  1.1301        -292.3208531  11.791  11.602   2.286  34.556
   5     -292.3208531  2.0771        -290.2437041  1.9961        -292.2397741  11.720  11.007   7.518  10.509
   8     -292.2397741 0.17215        -292.0676257 0.45107E-03    -292.0680768   4.954   4.950   2.583  30.585
   1     -292.0680768 0.23441E-01    -292.0446354  1.1689        -293.2135762   4.077   3.735   2.670  29.588
  19     -293.2135762  4.8992        -288.3143691  3.9797        -292.2941088  10.198   6.553   9.708   8.138
  20     -292.2941088  3.2513        -289.0428230  3.0253        -292.0680768   6.286   5.838   7.211  10.955
  15     -292.0680768  1.2850        -290.7830996  1.3037        -292.0867878  19.254  17.970   4.256  18.563
  11     -292.0867878  1.6605        -290.4262477 0.12738        -290.5536229   3.619   3.557   5.247  15.058
  22     -290.5536229 0.29324        -290.2603872  1.7469        -292.0073299   8.781   8.649   1.983  39.835
  23     -292.0073299 0.41945        -291.5878829 0.90782E-01    -291.6786645   4.336   4.213   1.734  45.572
  14     -291.6786645  1.5754        -290.1032678  1.5401        -291.6433655   6.770   5.940   6.258  12.624
  17     -291.6433655 0.24099E-01    -291.6192667 0.53950        -292.1587645   4.053   3.953   1.855  42.588
   2     -292.1587645  3.3886        -288.7701251  3.2372        -292.0073299   8.268   6.300   9.915   7.968
   3     -292.0073299  2.9174        -289.0898861  8.5994        -297.6893336  13.224  12.392   5.793  13.637
   6     -297.6893336  4.0531        -293.6362594 0.71271        -294.3489692  11.447   7.979   7.947   9.941
  10     -294.3489692  1.9288        -292.4201851  4.5026        -296.9227884   6.597   6.199   8.256   9.568
  13     -296.9227884 0.29519E-01    -296.8932699 0.79606        -297.6893336   2.873   2.777  12.239   6.455

 Number of TS in the path       =     17
 Number of cycles               =     10

 Elapsed time=                                66.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             82994 time=          43.63 %= 66.0
 OPTIM> # of energy+gradient+Hessian calls=       847 time=           0.89 %=  1.4
