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

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp34.ch.
                 Created on  5/28/12 at 12:16:58 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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -301.5358130     RMS force=    0.9403689593E-06
 OPTIM> Final energy  =    -300.9090874     RMS force=    0.9692543827E-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=     7055.6    
 decide> The unconnected minima in the chain and their distances are:
     2       19.18     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.7725 Dev= 0.79% S= 24.40 time= 0.57
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     461 steps. Energy=    -301.3692368       time=       0.37
 Minus side of path:                     493 steps. Energy=    -300.7965359       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  5.1225         -296.2466972  4.5498         -300.7965359   9.447   6.164  13.344   5.920
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     5774.1    
 decide> The unconnected minima in the chain and their distances are:
     2       16.95     4     4        9.67     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6933 Dev= 1.12% S= 19.63 time= 0.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.95
 isnewts> transition state is the same as number        1 energy=     -296.2466972073
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     465 steps. Energy=    -301.3692368       time=       0.37
 Minus side of path:                     497 steps. Energy=    -300.7965359       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  5.1225         -296.2466972  4.5498         -300.7965359   9.448   6.170  13.083   6.038
        Known (#3)                                              Known (#4)
 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      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5256 Dev= 0.25% S= 10.35 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     442 steps. Energy=    -300.7965359       time=       0.35
 Minus side of path:                     441 steps. Energy=    -301.3692368       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359 0.89961         -299.8969260  1.4723         -301.3692368   4.414   4.277   7.527  10.495
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     8951.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.99     3     5        9.88     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2914 Dev= 0.21% S= 21.49 time= 0.56
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   1.22

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     433 steps. Energy=    -300.9090874       time=       0.35
 Minus side of path:                     460 steps. Energy=    -296.5468592       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9090874  4.7852         -296.1239165 0.42294         -296.5468592  11.636  11.201   4.738  16.675
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     472 steps. Energy=    -301.3692368       time=       0.38
 Minus side of path:                     465 steps. Energy=    -296.5468592       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  4.9341         -296.4351583 0.11170         -296.5468592  10.698  10.084   5.165  15.294
        Known (#3)                                              Known (#6)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2064 Dev= 0.21% S= 10.53 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        200
 DNEB run yielded 1 true transition state(s) time=   3.74

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     403 steps. Energy=    -301.2343367       time=       0.32
 Minus side of path:                     414 steps. Energy=    -301.8294941       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.2343367  4.2305         -297.0038637  4.8256         -301.8294941   9.304   7.659  15.815   4.995
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1027.6    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91     8     8        3.76     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5606 Dev= 0.16% S= 10.55 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     451 steps. Energy=    -300.7965359       time=       0.36
 Minus side of path:                     439 steps. Energy=    -298.3900760       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  3.7714         -297.0251631  1.3649         -298.3900760   9.409   8.661   3.384  23.348
        Known (#4)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 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      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0905 Dev= 0.11% S= 3.82 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.44

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     408 steps. Energy=    -301.8294941       time=       0.33
 Minus side of path:                     404 steps. Energy=    -301.5358130       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  1.0564         -300.7730982 0.76271         -301.5358130   3.958   3.760   7.982   9.897
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1089.0    
 decide> The unconnected minima in the chain and their distances are:
     9       10.29     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7914 Dev= 0.71% S= 11.66 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.56
 isnewts> transition state is the same as number        7 energy=     -297.0251630941
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     450 steps. Energy=    -300.7965359       time=       0.36
 Minus side of path:                     445 steps. Energy=    -298.3900760       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  3.7714         -297.0251631  1.3649         -298.3900760   9.409   8.662   3.392  23.293
        Known (#4)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1143.1    
 decide> The unconnected minima in the chain and their distances are:
     6       10.46     8 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 5.6539 Dev= 1.92% S= 13.29 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     464 steps. Energy=    -300.7965359       time=       0.37
 Minus side of path:                     440 steps. Energy=    -300.8947653       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  3.7866         -297.0099509  3.8848         -300.8947653  14.910  14.336   3.822  20.668
        Known (#4)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1221.5    
 decide> The unconnected minima in the chain and their distances are:
     9       10.69     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7305 Dev= 0.93% S= 12.14 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number        3 energy=     -299.8969259803
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     448 steps. Energy=    -300.7965359       time=       0.36
 Minus side of path:                     433 steps. Energy=    -301.3692368       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359 0.89961         -299.8969260  1.4723         -301.3692368   4.414   4.278   7.510  10.519
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1291.6    
 decide> The unconnected minima in the chain and their distances are:
     3       10.89     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6711 Dev= 1.52% S= 13.45 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     466 steps. Energy=    -301.3692368       time=       0.38
 Minus side of path:                     491 steps. Energy=    -300.7965359       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  5.1225         -296.2466972  4.5498         -300.7965359   9.447   6.162  13.395   5.898
        Known (#5)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1094.3    
 decide> The unconnected minima in the chain and their distances are:
    11       10.30     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6006 Dev= 0.55% S= 12.39 time= 0.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.83
 isnewts> transition state is the same as number       12 energy=     -296.2466972073
 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:                     464 steps. Energy=    -301.3692368       time=       0.37
 Minus side of path:                     498 steps. Energy=    -300.7965359       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  5.1225         -296.2466972  4.5498         -300.7965359   9.448   6.169  13.114   6.024
        Known (#5)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1300.2    
 decide> The unconnected minima in the chain and their distances are:
    11       10.91     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9426 Dev= 0.37% S= 13.12 time= 0.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       12 energy=     -296.2466972073
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1510.7    
 decide> The unconnected minima in the chain and their distances are:
     5       11.47     8 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3725 Dev= 0.39% S= 12.53 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number        3 energy=     -299.8969259803
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1591.6    
 decide> The unconnected minima in the chain and their distances are:
     6       11.68     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.9824 Dev= 1.47% S= 14.03 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.87
 isnewts> transition state is the same as number       12 energy=     -296.2466972073
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1751.4    
 decide> The unconnected minima in the chain and their distances are:
     4       12.05     7 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4882 Dev= 0.46% S= 13.91 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     438 steps. Energy=    -299.3107503       time=       0.35
 Minus side of path:                     453 steps. Energy=    -300.7965359       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.3107503  3.3068         -296.0039108  4.7926         -300.7965359   8.927   7.542  12.049   6.557
        *NEW* (Placed in 12)                                    Known (#4)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     552.97    
 decide> The unconnected minima in the chain and their distances are:
    12        8.21     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5734 Dev= 0.22% S= 8.88 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.37

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     409 steps. Energy=    -296.8362401       time=       0.33
 Minus side of path:                     429 steps. Energy=    -299.3107503       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8362401 0.43379         -296.4024496  2.9083         -299.3107503   6.939   6.585   5.007  15.777
        *NEW* (Placed in 13)                                    Known (#12)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     511.75    
 decide> The unconnected minima in the chain and their distances are:
    13        8.00     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4704 Dev= 0.24% S= 9.11 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.57
 isnewts> transition state is the same as number       15 energy=     -296.4024496002
 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:                     423 steps. Energy=    -296.8362401       time=       0.34
 Minus side of path:                     434 steps. Energy=    -299.3107503       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8362401 0.43379         -296.4024496  2.9083         -299.3107503   6.938   6.585   5.041  15.671
        Known (#13)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1023.5    
 decide> The unconnected minima in the chain and their distances are:
    13        8.00     7 
 

 tryconnect> 630-iteration DNEB run for minima 7_S and 13_F using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 630 RMS= 0.0926 Dev= 2.57% S= 11.09 time= 7.02
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.44

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     404 steps. Energy=    -301.2343367       time=       0.33
 Minus side of path:                     433 steps. Energy=    -296.8362401       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.2343367  9.9234         -291.3109092  5.5253         -296.8362401   9.382   8.016  11.131   7.097
        Known (#7)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -301.5358130 0.76271        -300.7730982  1.0564        -301.8294941   3.958   3.760   7.982   9.897
   6     -301.8294941  4.8256        -297.0038637  4.2305        -301.2343367   9.304   7.659  15.815   4.995
  17     -301.2343367  9.9234        -291.3109092  5.5253        -296.8362401   9.382   8.016  11.131   7.097
  15     -296.8362401 0.43379        -296.4024496  2.9083        -299.3107503   6.939   6.585   5.007  15.777
  14     -299.3107503  3.3068        -296.0039108  4.7926        -300.7965359   8.927   7.542  12.049   6.557
   1     -300.7965359  4.5498        -296.2466972  5.1225        -301.3692368   9.447   6.164  13.344   5.920
   5     -301.3692368  4.9341        -296.4351583 0.11170        -296.5468592  10.698  10.084   5.165  15.294
   4     -296.5468592 0.42294        -296.1239165  4.7852        -300.9090874  11.636  11.201   4.738  16.675

 Number of TS in the path       =      8
 Number of cycles               =     16

 Elapsed time=                                45.40
 OPTIM> # of energy calls=                        144 time=           0.08 %=  0.2
 OPTIM> # of energy+gradient calls=             44702 time=          25.54 %= 56.3
 OPTIM> # of energy+gradient+Hessian calls=       929 time=           1.04 %=  2.3
