
 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> Constraint potential parameters read from file congeom.dat
 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)@comp32.ch.
                 Created on  5/28/12 at 10:28:27 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.2529372     RMS force=    0.7394578782E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      5.416030680    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     157.71    
 decide> The unconnected minima in the chain and their distances are:
     2        5.40     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    76
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -280.1469862     RMS=13.08765799     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   13.09     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 1.2078 Dev= 0.81% S= 6.01 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     500 steps. Energy=    -294.1340490       time=       0.39
 Minus side of path:                     532 steps. Energy=    -290.2529372       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1340490  4.8627         -289.2713600 0.98158         -290.2529372  12.167  12.038   1.864  42.383
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms     2    5 from     0.81348E-01 to     0.91455E-01 ref=     2.0234    
 checkperc> Increasing con cutoff atoms     8   10 from     0.46139E-02 to     0.49808E-02 ref=     1.4576    
 checkperc> Increasing con cutoff atoms    19   29 from     0.14130     to     0.14165     ref=     3.5203    
 checkperc> Increasing con cutoff atoms    44   46 from     0.89317E-01 to     0.91105E-01 ref=     2.6007    
 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      1 steps with      1 missing connections, weight=     315.43    
 decide> The unconnected minima in the chain and their distances are:
     2        5.40     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    76
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -286.8913209     RMS=1.181322970     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   6.372     Attempts, images and iterations=     1    14   490
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 490 RMS= 0.2957 Dev= 4.96% S= 6.13 time= 3.63
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     508 steps. Energy=    -294.3468830       time=       0.42
 Minus side of path:                     494 steps. Energy=    -295.0822774       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3468830  2.1355         -292.2113424  2.8709         -295.0822774   9.854   7.861  10.250   7.707
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     481.32    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     5     5        7.17     1 
 

 checkpair> Energies of the minima in the pair     2    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    159 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    184 steps, energy/image=    -242.1157716     RMS=19.38745939     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   13.87     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 2.7047 Dev= 6.52% S= 7.54 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     505 steps. Energy=    -295.0822774       time=       0.39
 Minus side of path:                     500 steps. Energy=    -294.3468830       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0822774  2.8709         -292.2113424  2.1355         -294.3468830   9.854   7.861  10.254   7.704
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     76 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    101 steps, energy/image=    -285.1715285     RMS=.8041561246     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   10.54     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.3653 Dev= 2.41% S= 9.39 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     504 steps. Energy=    -295.0822774       time=       0.39
 Minus side of path:                     748 steps. Energy=    -294.3468830       time=       0.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0822774  6.5981         -288.4841912  5.8627         -294.3468830  14.948   7.848  12.242   6.453
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     804.97    
 decide> The unconnected minima in the chain and their distances are:
     2        9.29     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -241.4070388     RMS=26.42092331     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   15.96     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.8367 Dev= 1.30% S= 9.80 time= 0.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        1 energy=     -289.2713600365
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     482 steps. Energy=    -294.1340490       time=       0.37
 Minus side of path:                     531 steps. Energy=    -290.2529372       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1340490  4.8627         -289.2713600 0.98158         -290.2529372  12.167  12.038   1.864  42.388
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     851.85    
 decide> The unconnected minima in the chain and their distances are:
     6        4.79     4     5        7.17     1 
 

 checkpair> Energies of the minima in the pair     4    6 are the same - checking distance ...

 tryconnect> Interpolation for minima 4_U and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    161 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    186 steps, energy/image=    -252.8899671     RMS=20.63494864     images=   2
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   13.88     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 1.0100 Dev= 2.44% S= 8.01 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number        2 energy=     -292.2113424149
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     498 steps. Energy=    -295.0822774       time=       0.38
 Minus side of path:                     501 steps. Energy=    -294.3468830       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0822774  2.8709         -292.2113424  2.1355         -294.3468830   9.858   7.871  10.038   7.870
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 5_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     55 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -286.9194786     RMS=.5406322838     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   11.71     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 805 RMS= 0.0134 Dev= 3.61% S= 13.15 time= 9.69
 Following    1 images are candidates for TS:   10  
 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        4 energy=     -288.4841911584
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     511 steps. Energy=    -295.0822774       time=       0.40
 Minus side of path:                     770 steps. Energy=    -294.3468830       time=       0.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0822774  6.5981         -288.4841912  5.8627         -294.3468830  14.969   7.873  12.810   6.167
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1349.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     5     5       10.40     3 
 

 checkpair> Energies of the minima in the pair     2    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 5_U using 15 initial images  (interp attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=    13 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -291.4696753     RMS=.4185340068     images=  13
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   9.898     Attempts, images and iterations=     1    22   770
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 770 RMS= 0.0952 Dev= 4.60% S= 11.67 time= 8.94
 Following    2 images are candidates for TS:    5   13  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=   1.06
 isnewts> transition state is the same as number        2 energy=     -292.2113424149
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     459 steps. Energy=    -294.3468830       time=       0.36
 Minus side of path:                     489 steps. Energy=    -295.0822774       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3468830  2.2489         -292.0980202  2.9843         -295.0822774   7.011   6.414   5.882  13.431
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     74 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     99 steps, energy/image=    -286.2337502     RMS=1.215631389     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   13.24     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5890 Dev= 1.51% S= 12.93 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     491 steps. Energy=    -295.3360348       time=       0.40
 Minus side of path:                     471 steps. Energy=    -295.0822774       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3360348  1.5717         -293.7642874  1.3180         -295.0822774  10.059   9.505   1.898  41.615
        *NEW* (Placed in 7)                                     Known (#5)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     341.94    
 decide> The unconnected minima in the chain and their distances are:
     7        6.98     3 
 

 tryconnect> Interpolation for minima 3_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     81 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    106 steps, energy/image=    -286.9515162     RMS=1.149756819     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   10.44     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2964 Dev= 1.40% S= 9.22 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     499 steps. Energy=    -295.3360348       time=       0.43
 Minus side of path:                     632 steps. Energy=    -294.6310177       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3360348  5.3694         -289.9666695  4.6643         -294.6310177  10.435   7.273   8.110   9.741
        Known (#7)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     6   10 from     0.28859E-01 to     0.31389E-01 ref=     2.4551    
 checkperc> Increasing con cutoff atoms     7   10 from     0.58255E-01 to     0.85443E-01 ref=     2.8230    
 checkperc> Increasing con cutoff atoms     8   10 from     0.49808E-02 to     0.50760E-02 ref=     1.4576    
 checkperc> Increasing con cutoff atoms     8   11 from     0.32037E-01 to     0.40833E-01 ref=     2.4488    
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     185.51    
 decide> The unconnected minima in the chain and their distances are:
     8        5.70     3 
 

 tryconnect> Interpolation for minima 3_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -290.7332182     RMS=.2764157928     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   13.19     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.1390 Dev= 1.10% S= 5.76 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     488 steps. Energy=    -295.2907005       time=       0.41
 Minus side of path:                     452 steps. Energy=    -294.1340490       time=       0.36

         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   4.785
        *NEW* (Placed in 9)                                     Known (#3)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     117.63    
 decide> The unconnected minima in the chain and their distances are:
     8        4.89     9 
 

 tryconnect> Interpolation for minima 8_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -291.7614870     RMS=.1818842289     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   12.55     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.1602 Dev= 0.27% S= 4.91 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     480 steps. Energy=    -295.2907005       time=       0.40
 Minus side of path:                     457 steps. Energy=    -294.6310177       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2907005 0.67610         -294.6145966 0.16421E-01     -294.6310177   4.940   4.895   2.913  27.116
        Known (#9)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -290.2529372 0.98158        -289.2713600  4.8627        -294.1340490  12.167  12.038   1.864  42.383
  11     -294.1340490 0.25502E-01    -294.1085468  1.1822        -295.2907005   3.292   3.213  16.508   4.785
  12     -295.2907005 0.67610        -294.6145966 0.16421E-01    -294.6310177   4.940   4.895   2.913  27.116
  10     -294.6310177  4.6643        -289.9666695  5.3694        -295.3360348  10.435   7.273   8.110   9.741
   9     -295.3360348  1.5717        -293.7642874  1.3180        -295.0822774  10.059   9.505   1.898  41.615
   2     -295.0822774  2.8709        -292.2113424  2.1355        -294.3468830   9.854   7.861  10.250   7.707
   8     -294.3468830  2.2489        -292.0980202  2.9843        -295.0822774   7.011   6.414   5.882  13.431

 Number of TS in the path       =      7
 Number of cycles               =      9

 Elapsed time=                                45.04
 OPTIM> # of energy calls=                         24 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             66569 time=          33.32 %= 74.0
 OPTIM> # of energy+gradient+Hessian calls=       326 time=           0.35 %=  0.8
