
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp34.ch.
                 Created on  5/28/12 at 11:50:27 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -291.3804391     RMS force=    0.9692213552E-06
 OPTIM> Final energy  =    -293.0532115     RMS force=    0.7855617532E-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=     491.73    
 decide> The unconnected minima in the chain and their distances are:
     2        7.89     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4821 Dev= 1.88% S= 8.99 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     486 steps. Energy=    -292.0856074       time=       0.39
 Minus side of path:                     487 steps. Energy=    -291.3804391       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0856074  1.9095         -290.1761525  1.2043         -291.3804391   5.418   4.307  12.699   6.221
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     307.42    
 decide> The unconnected minima in the chain and their distances are:
     2        6.75     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3563 Dev= 0.07% S= 7.07 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        163
 DNEB run yielded 1 true transition state(s) time=   2.86

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     489 steps. Energy=    -293.4365098       time=       0.38
 Minus side of path:                     468 steps. Energy=    -292.0856074       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4365098  1.4242         -292.0123488 0.73259E-01     -292.0856074   7.667   7.643   2.890  27.336
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     574.20    
 decide> The unconnected minima in the chain and their distances are:
     2        8.31     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4222 Dev= 0.38% S= 8.58 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        205
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     480 steps. Energy=    -293.5017639       time=       0.37
 Minus side of path:                     473 steps. Energy=    -292.0284393       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5017639  1.5330         -291.9687197 0.59720E-01     -292.0284393   7.488   7.464   2.782  28.394
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     614.84    
 decide> The unconnected minima in the chain and their distances are:
     2        6.75     3 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 3_S using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 525 RMS= 0.1227 Dev= 3.36% S= 12.73 time= 4.35
 Following    3 images are candidates for TS:    1    8   15  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         12
 DNEB run yielded 3 true transition state(s) time=   1.61
 isnewts> transition state is the same as number        2 energy=     -292.0123488106
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     477 steps. Energy=    -295.3419366       time=       0.37
 Minus side of path:                     450 steps. Energy=    -293.0532115       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3419366  2.4407         -292.9012717 0.15194         -293.0532115   6.071   6.029   2.832  27.897
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     602 steps. Energy=    -293.8499467       time=       0.50
 Minus side of path:                     499 steps. Energy=    -295.3419366       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8499467  2.7611         -291.0888015  4.2531         -295.3419366  14.077  12.399   3.544  22.290
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to F set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     487 steps. Energy=    -293.4365098       time=       0.38
 Minus side of path:                     488 steps. Energy=    -292.0856074       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4365098  1.4242         -292.0123488 0.73259E-01     -292.0856074   7.665   7.641   2.920  27.054
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     165.39    
 decide> The unconnected minima in the chain and their distances are:
     7        5.49     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3221 Dev= 0.24% S= 5.74 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=   0.75

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     518 steps. Energy=    -293.9148780       time=       0.40
 Minus side of path:                     491 steps. Energy=    -293.4365098       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9148780 0.93415         -292.9807251 0.45578         -293.4365098  10.427   9.772   2.092  37.766
        *NEW* (Placed in 9)                                     Known (#4)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     330.77    
 decide> The unconnected minima in the chain and their distances are:
     7        5.49     4 
 

 tryconnect> 420-iteration DNEB run for minima 4_S and 7_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 420 RMS= 0.0428 Dev= 4.44% S= 8.43 time= 2.75
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   1.06
 isnewts> transition state is the same as number        5 energy=     -291.0888014629
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     515 steps. Energy=    -292.1362322       time=       0.48
 Minus side of path:                     492 steps. Energy=    -293.4365098       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1362322 0.39176         -291.7444696  1.6920         -293.4365098   4.537   3.786   6.539  12.081
        *NEW* (Placed in 10)                                    Known (#4)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     508 steps. Energy=    -295.3419366       time=       0.40
 Minus side of path:                     612 steps. Energy=    -293.8499467       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3419366  4.2531         -291.0888015  2.7611         -293.8499467  14.077  12.399   3.541  22.310
        Known (#7)                                              Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     153.37    
 decide> The unconnected minima in the chain and their distances are:
     7        5.35    10 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8572 Dev= 0.15% S= 5.48 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=   0.54
 isnewts> transition state is the same as number        5 energy=     -291.0888014629
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     306.74    
 decide> The unconnected minima in the chain and their distances are:
     7        5.35    10 
 

 tryconnect> 420-iteration DNEB run for minima 7_F and 10_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 420 RMS= 0.0278 Dev= 3.61% S= 6.45 time= 2.75
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.48
 isnewts> transition state is the same as number        5 energy=     -291.0888014629
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     396.83    
 decide> The unconnected minima in the chain and their distances are:
     2        7.35    10 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2786 Dev= 0.19% S= 7.48 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=   0.62
 isnewts> transition state is the same as number        5 energy=     -291.0888014629
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     460.11    
 decide> The unconnected minima in the chain and their distances are:
     7        5.35    10 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 10_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.0439 Dev= 8.76% S= 7.02 time= 10.08
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.49
 isnewts> transition state is the same as number        5 energy=     -291.0888014629
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     496.16    
 decide> The unconnected minima in the chain and their distances are:
     7        5.49     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 7_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 805 RMS= 0.1122 Dev= 4.03% S= 7.75 time= 10.07
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54
 isnewts> transition state is the same as number        5 energy=     -291.0888014629
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     533.92    
 decide> The unconnected minima in the chain and their distances are:
     7        7.21     5     6        5.42     3 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4989 Dev= 0.44% S= 7.57 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     501 steps. Energy=    -293.5017639       time=       0.39
 Minus side of path:                     464 steps. Energy=    -293.4365098       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5017639 0.30062         -293.2011457 0.23536         -293.4365098   5.903   5.688   7.327  10.783
        Known (#5)                                              Known (#4)
 Unconnected minimum 5 found its way to S set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2195 Dev= 0.07% S= 5.54 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     469 steps. Energy=    -292.0856074       time=       0.37
 Minus side of path:                     475 steps. Energy=    -292.0284393       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0856074 0.25569         -291.8299188 0.19852         -292.0284393   5.636   5.421   7.280  10.852
        Known (#3)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     535.91    
 decide> The unconnected minima in the chain and their distances are:
     2        8.12     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.7389 Dev= 0.27% S= 8.74 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=   3.29
 isnewts> transition state is the same as number        3 energy=     -291.9687196801
 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:                     472 steps. Energy=    -292.0284393       time=       0.37
 Minus side of path:                     494 steps. Energy=    -293.5017639       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0284393 0.59720E-01     -291.9687197  1.5330         -293.5017639   7.488   7.464   2.783  28.388
        Known (#6)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     716.61    
 decide> The unconnected minima in the chain and their distances are:
     8        8.95     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4629 Dev= 0.09% S= 9.14 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=   0.66
 isnewts> transition state is the same as number        8 energy=     -291.7444696395
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     533 steps. Energy=    -292.1362322       time=       0.43
 Minus side of path:                     503 steps. Energy=    -293.4365098       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1362322 0.39176         -291.7444696  1.6920         -293.4365098   4.537   3.786   6.542  12.076
        Known (#10)                                             Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     724.44    
 decide> The unconnected minima in the chain and their distances are:
     8        8.98     9 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4656 Dev= 0.56% S= 9.49 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.04

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     558 steps. Energy=    -293.8499467       time=       0.45
 Minus side of path:                     471 steps. Energy=    -292.1362322       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8499467  1.7154         -292.1345326 0.16996E-02     -292.1362322  10.344  10.282   2.700  29.261
        Known (#8)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -291.3804391  1.2043        -290.1761525  1.9095        -292.0856074   5.418   4.307  12.699   6.221
   2     -292.0856074 0.73259E-01    -292.0123488  1.4242        -293.4365098   7.667   7.643   2.890  27.336
   8     -293.4365098  1.6920        -291.7444696 0.39176        -292.1362322   4.537   3.786   6.539  12.081
  14     -292.1362322 0.16996E-02    -292.1345326  1.7154        -293.8499467  10.344  10.282   2.700  29.261
   5     -293.8499467  2.7611        -291.0888015  4.2531        -295.3419366  14.077  12.399   3.544  22.290
   4     -295.3419366  2.4407        -292.9012717 0.15194        -293.0532115   6.071   6.029   2.832  27.897

 Number of TS in the path       =      6
 Number of cycles               =     15

 Elapsed time=                                61.79
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             82328 time=          42.59 %= 68.9
 OPTIM> # of energy+gradient+Hessian calls=       870 time=           0.95 %=  1.5
