
 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 11:39:37 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=    -295.3360348     RMS force=    0.9277138101E-06
 OPTIM> Final energy  =    -295.0822774     RMS force=    0.9190119709E-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=     1180.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.57     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 18.5690 Dev= 23.01% S= 39.31 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     568 steps. Energy=    -294.0670287       time=       0.47
 Minus side of path:                     510 steps. Energy=    -293.7847125       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0670287  6.0264         -288.0406119  5.7441         -293.7847125  11.049   8.486   3.848  20.532
        *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=     1850.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.87     3     4        5.63     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 11.4894 Dev= 7.07% S= 44.21 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     671 steps. Energy=    -292.7750972       time=       0.59
 Minus side of path:                     682 steps. Energy=    -296.8397357       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.7750972  5.0795         -287.6955530  9.1442         -296.8397357  27.100  19.792   2.495  31.665
        *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 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 1.6626 Dev= 9.37% S= 5.87 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=   0.65

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     476 steps. Energy=    -295.2907005       time=       0.37
 Minus side of path:                     446 steps. Energy=    -294.1340490       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2907005  1.1822         -294.1085468 0.25502E-01     -294.1340490   3.292   3.213  16.508   4.786
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1203.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.40     8     7        4.31     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 2.6670 Dev= 5.68% S= 11.59 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     508 steps. Energy=    -290.2529372       time=       0.39
 Minus side of path:                     541 steps. Energy=    -294.3468830       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2529372 0.82345E-02     -290.2447028  4.1022         -294.3468830  11.614  10.866   4.993  15.821
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.9843 Dev= 1.91% S= 4.83 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     624 steps. Energy=    -294.6310177       time=       0.53
 Minus side of path:                     491 steps. Energy=    -295.3360348       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6310177  4.6643         -289.9666695  5.3694         -295.3360348  10.431   7.267   8.076   9.782
        *NEW* (Placed in 11)                                    Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1377.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.17     9    10       10.03     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.9389 Dev= 0.59% S= 9.16 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     762 steps. Energy=    -294.3468830       time=       0.69
 Minus side of path:                     497 steps. Energy=    -295.0822774       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3468830  5.8627         -288.4841912  6.5981         -295.0822774  14.943   7.843  12.129   6.514
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 11.6287 Dev= 30.64% S= 25.48 time= 0.18
 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=   4.47
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1534.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.18     7     8        5.15     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 140 RMS= 9.3037 Dev= 19.88% S= 14.58 time= 0.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     535 steps. Energy=    -292.0963056       time=       0.42
 Minus side of path:                     498 steps. Energy=    -294.3468830       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0963056  2.5224         -289.5739151  4.7730         -294.3468830  10.737   7.377   4.977  15.872
        *NEW* (Placed in 12)                                    Known (#10)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 1.0349 Dev= 2.05% S= 5.52 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     524 steps. Energy=    -294.6310177       time=       0.42
 Minus side of path:                     583 steps. Energy=    -294.6310177       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6310177  2.9620         -291.6690421  2.9620         -294.6310177  10.035   4.850  19.035   4.150
        *NEW* (Placed in 13)                                    Known (#11)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     940.54    
 decide> The unconnected minima in the chain and their distances are:
    12        9.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 4.0534 Dev= 10.81% S= 10.45 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     776 steps. Energy=    -294.9525338       time=       0.71
 Minus side of path:                     514 steps. Energy=    -295.2907005       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9525338  5.0268         -289.9256978  5.3650         -295.2907005  24.668  23.209   2.449  32.260
        *NEW* (Placed in 14)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1511.0    
 decide> The unconnected minima in the chain and their distances are:
    12       11.21     7     8        3.63     4     4        3.81    13 
 

 tryconnect> 105-iteration DNEB run for minima 7_U and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.6727 Dev= 7.72% S= 11.39 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number        9 energy=     -289.9256977811
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     780 steps. Energy=    -294.9525338       time=       0.71
 Minus side of path:                     495 steps. Energy=    -295.2907005       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9525338  5.0268         -289.9256978  5.3650         -295.2907005  24.689  23.236   2.467  32.018
        Known (#14)                                             Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.1193 Dev= 0.52% S= 3.63 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     437 steps. Energy=    -293.7847125       time=       0.33
 Minus side of path:                     476 steps. Energy=    -294.1340490       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7847125 0.26776E-01     -293.7579365 0.37611         -294.1340490   3.647   3.626   3.101  25.479
        Known (#4)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2298 Dev= 0.64% S= 3.90 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     492 steps. Energy=    -294.6310177       time=       0.39
 Minus side of path:                     461 steps. Energy=    -293.7847125       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6310177 0.95755         -293.6734677 0.11124         -293.7847125   3.994   3.810  13.624   5.798
        Known (#13)                                             Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1616.8    
 decide> The unconnected minima in the chain and their distances are:
    12       11.74     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 2.8975 Dev= 0.88% S= 12.41 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     530 steps. Energy=    -294.4385609       time=       0.43
 Minus side of path:                     476 steps. Energy=    -295.2907005       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4385609  1.0744         -293.3641437  1.9266         -295.2907005   8.100   5.996   6.460  12.230
        *NEW* (Placed in 15)                                    Known (#7)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1338.4    
 decide> The unconnected minima in the chain and their distances are:
    12       11.02    15 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 15_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.5989 Dev= 0.65% S= 11.11 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     517 steps. Energy=    -294.0977584       time=       0.41
 Minus side of path:                     504 steps. Energy=    -290.3768284       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0977584  4.6941         -289.4036314 0.97320         -290.3768284   9.737   9.045   5.224  15.123
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1288.4    
 decide> The unconnected minima in the chain and their distances are:
    12        6.86    16    16        9.88     3 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1275 Dev= 0.76% S= 6.89 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     480 steps. Energy=    -294.0977584       time=       0.37
 Minus side of path:                     499 steps. Energy=    -292.0963056       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0977584  3.0599         -291.0378655  1.0584         -292.0963056   7.884   6.859   2.733  28.911
        Known (#16)                                             Known (#12)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 83 RMS= 23.8914 Dev= 34.63% S= 49.50 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.99
 isnewts> transition state is the same as number        1 energy=     -288.0406118555
 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:                     572 steps. Energy=    -294.0670287       time=       0.47
 Minus side of path:                     528 steps. Energy=    -293.7847125       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0670287  6.0264         -288.0406119  5.7441         -293.7847125  11.048   8.485   3.854  20.499
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     997.38    
 decide> The unconnected minima in the chain and their distances are:
    16        9.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 1.7611 Dev= 4.09% S= 10.46 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=   0.60

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     495 steps. Energy=    -294.0120148       time=       0.39
 Minus side of path:                     492 steps. Energy=    -294.0977584       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0120148  2.2739         -291.7381227  2.3596         -294.0977584   6.467   4.721  10.452   7.559
        *NEW* (Placed in 18)                                    Known (#16)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     888.95    
 decide> The unconnected minima in the chain and their distances are:
    18        9.62     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 1.9542 Dev= 3.11% S= 10.12 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   1.58

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     491 steps. Energy=    -293.5259121       time=       0.40
 Minus side of path:                     514 steps. Energy=    -291.5969028       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5259121  2.5779         -290.9480556 0.64885         -291.5969028   7.975   7.196   4.691  16.841
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1083.0    
 decide> The unconnected minima in the chain and their distances are:
    16       10.27     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 16_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 0.8416 Dev= 1.97% S= 10.85 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     487 steps. Energy=    -291.9082290       time=       0.38
 Minus side of path:                     471 steps. Energy=    -294.0977584       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9082290  3.1208         -288.7874044  5.3104         -294.0977584   4.716   4.091   9.305   8.490
        *NEW* (Placed in 21)                                    Known (#16)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     767.93    
 decide> The unconnected minima in the chain and their distances are:
    21        9.16     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 187 RMS= 13.7348 Dev= 51.74% S= 10.13 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.63
 tryconnect> Transition state with energy     -244.9733469     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     963.30    
 decide> The unconnected minima in the chain and their distances are:
    21        9.88     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 124 RMS= 17.6465 Dev= 37.93% S= 16.24 time= 0.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     606 steps. Energy=    -294.9525338       time=       0.50
 Minus side of path:                     520 steps. Energy=    -294.7497691       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9525338  4.7849         -290.1676811  4.5821         -294.7497691  10.296   9.207   2.201  35.896
        Known (#14)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     767.65    
 decide> The unconnected minima in the chain and their distances are:
     9        9.16    22 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 22_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 229 RMS= 7.6452 Dev= 4.18% S= 9.99 time= 0.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.79
 isnewts> transition state is the same as number       20 energy=     -290.1676810533
 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:                     621 steps. Energy=    -294.9525338       time=       0.51
 Minus side of path:                     515 steps. Energy=    -294.7497691       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.9525338  4.7849         -290.1676811  4.5821         -294.7497691  10.302   9.214   2.212  35.718
        Known (#14)                                             Known (#22)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1145.8    
 decide> The unconnected minima in the chain and their distances are:
    21       10.46     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 21_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 134 RMS= 98.8280 Dev= 39.81% S= 158.54 time= 0.24
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   2.04
 isnewts> transition state is the same as number       19 energy=     -288.7874044300
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     569 steps. Energy=    -294.0670287       time=       0.56
 Minus side of path:                     469 steps. Energy=    -292.4889220       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0670287  1.8654         -292.2016199 0.28730         -292.4889220  14.744  13.751   3.298  23.956
        Known (#3)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     494 steps. Energy=    -291.9082290       time=       0.39
 Minus side of path:                     484 steps. Energy=    -294.0977584       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9082290  3.1208         -288.7874044  5.3104         -294.0977584   4.716   4.092   9.365   8.436
        Known (#21)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1227.2    
 decide> The unconnected minima in the chain and their distances are:
    21       10.71     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 21_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 34.3435 Dev= 49.80% S= 61.45 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     509 steps. Energy=    -294.4385609       time=       0.40
 Minus side of path:                     487 steps. Energy=    -291.7391633       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4385609  6.1583         -288.2802564  3.4589         -291.7391633   8.502   7.758   4.035  19.581
        Known (#15)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     245.09    
 decide> The unconnected minima in the chain and their distances are:
    21        6.26    24 
 

 tryconnect> 70-iteration DNEB run for minima 21_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4935 Dev= 0.37% S= 6.35 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     487 steps. Energy=    -291.7391633       time=       0.38
 Minus side of path:                     496 steps. Energy=    -291.9082290       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7391633 0.71465         -291.0245090 0.88372         -291.9082290   7.989   6.259   2.957  26.713
        Known (#24)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -295.3360348  5.3694        -289.9666695  4.6643        -294.6310177  10.431   7.267   8.076   9.782
   8     -294.6310177  2.9620        -291.6690421  2.9620        -294.6310177  10.035   4.850  19.035   4.150
  12     -294.6310177 0.95755        -293.6734677 0.11124        -293.7847125   3.994   3.810  13.624   5.798
  11     -293.7847125 0.26776E-01    -293.7579365 0.37611        -294.1340490   3.647   3.626   3.101  25.479
   3     -294.1340490 0.25502E-01    -294.1085468  1.1822        -295.2907005   3.292   3.213  16.508   4.786
  13     -295.2907005  1.9266        -293.3641437  1.0744        -294.4385609   8.100   5.996   6.460  12.230
  24     -294.4385609  6.1583        -288.2802564  3.4589        -291.7391633   8.502   7.758   4.035  19.581
  25     -291.7391633 0.71465        -291.0245090 0.88372        -291.9082290   7.989   6.259   2.957  26.713
  19     -291.9082290  3.1208        -288.7874044  5.3104        -294.0977584   4.716   4.091   9.305   8.490
  15     -294.0977584  3.0599        -291.0378655  1.0584        -292.0963056   7.884   6.859   2.733  28.911
   7     -292.0963056  2.5224        -289.5739151  4.7730        -294.3468830  10.737   7.377   4.977  15.872
   6     -294.3468830  5.8627        -288.4841912  6.5981        -295.0822774  14.943   7.843  12.129   6.514

 Number of TS in the path       =     12
 Number of cycles               =     19

 Elapsed time=                                60.32
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             51324 time=          26.42 %= 43.8
 OPTIM> # of energy+gradient+Hessian calls=      1664 time=           1.76 %=  2.9
