
 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)@comp28.ch.
                 Created on  5/28/12 at 10:33: 6 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=    -294.0713145     RMS force=    0.8574537845E-06
 OPTIM> Final energy  =    -292.1785850     RMS force=    0.9242589762E-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      19.40102078    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5616.3    
 decide> The unconnected minima in the chain and their distances are:
     2       17.76     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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    201 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    226 steps, energy/image=    -20.74557659     RMS=37.71869581     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   27.50     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 280 RMS= 0.3276 Dev= 4.94% S= 22.18 time= 1.29
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time=   2.14

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     503 steps. Energy=    -295.8145579       time=       0.49
 Minus side of path:                     651 steps. Energy=    -297.0337007       time=       0.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579  3.7497         -292.0648762  4.9688         -297.0337007  15.979  15.229   5.623  14.049
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     562 steps. Energy=    -290.4390201       time=       0.59
 Minus side of path:                     510 steps. Energy=    -290.3015772       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4390201  5.6015         -284.8374974  5.4641         -290.3015772   9.946   7.286   6.912  11.429
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    40   43 from     0.25098E-01 to     0.25749E-01 ref=     1.9918    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      3 missing connections, weight=     4226.3    
 decide> The unconnected minima in the chain and their distances are:
     2        7.62     6     6       14.24     3     3        9.60     1 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -286.3942330     RMS=.8315724547     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   11.11     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 1.6488 Dev= 4.02% S= 8.68 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     516 steps. Energy=    -292.9225124       time=       0.41
 Minus side of path:                     501 steps. Energy=    -292.1785850       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9225124  3.0440         -289.8785377  2.3000         -292.1785850   4.752   4.395  16.012   4.934
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 6_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=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     62 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     87 steps, energy/image=    -205.5100743     RMS=42.44350798     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   22.53     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.1505 Dev= 1.94% S= 15.44 time= 0.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   0.99

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     606 steps. Energy=    -294.2952430       time=       0.50
 Minus side of path:                     529 steps. Energy=    -290.3015772       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2952430  5.4069         -288.8883252  1.4133         -290.3015772  18.931  17.612   2.525  31.283
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -288.4716314     RMS=.4806747274     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.03     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.3302 Dev= 1.60% S= 10.27 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number        1 energy=     -292.0648762347
 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:                     503 steps. Energy=    -295.8145579       time=       0.40
 Minus side of path:                     661 steps. Energy=    -297.0337007       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579  3.7497         -292.0648762  4.9688         -297.0337007  15.979  15.228   5.632  14.026
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     4473.0    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     8     7        5.06     6     5       14.42     3     4       10.68     1 
 

 checkpair> Energies of the minima in the pair     2    8 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 8_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    204 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    229 steps, energy/image=    -252.7620903     RMS=14.34434224     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   13.65     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 0.7674 Dev= 2.54% S= 7.67 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     511 steps. Energy=    -292.9225124       time=       0.41
 Minus side of path:                     500 steps. Energy=    -292.1785850       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9225124  3.0440         -289.8785377  2.3000         -292.1785850   4.752   4.396  15.869   4.978
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 6_U and 7_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=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -284.5770259     RMS=.4371570185     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   6.974     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.1200 Dev= 2.50% S= 5.39 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.45

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     482 steps. Energy=    -292.0455464       time=       0.45
 Minus side of path:                     472 steps. Energy=    -291.8520544       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0455464 0.62413         -291.4214178 0.43064         -291.8520544   4.779   4.610   5.045  15.660
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms     8   17 from     0.73086E-01 to     0.75048E-01 ref=     2.4527    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U 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=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    137 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    162 steps, energy/image=     103.2776918     RMS=69.62659929     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   22.29     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.4108 Dev= 0.81% S= 16.51 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     581 steps. Energy=    -295.8145579       time=       0.67
 Minus side of path:                     528 steps. Energy=    -289.6367845       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579  10.161         -285.6530933  3.9837         -289.6367845  10.930   5.648  14.221   5.555
        Known (#3)                                              *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     5    7 from     0.29254E-01 to     0.35445E-01 ref=     2.3923    
 checkperc> Increasing con cutoff atoms     6    9 from     0.19155E-01 to     0.21867E-01 ref=     1.9907    
 checkperc> Increasing con cutoff atoms     7    9 from     0.20541E-01 to     0.24803E-01 ref=     3.1131    
 checkperc> Increasing con cutoff atoms     8    9 from     0.58920E-02 to     0.77327E-02 ref=    0.98087    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -256.8094528     RMS=16.69893595     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   21.72     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.1273 Dev= 0.26% S= 10.98 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     517 steps. Energy=    -294.0504721       time=       0.50
 Minus side of path:                     516 steps. Energy=    -297.0548353       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0504721 0.31287         -293.7376034  3.3172         -297.0548353   9.163   9.053   2.569  30.756
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     2765.5    
 decide> The unconnected minima in the chain and their distances are:
    10        6.97     6     5       13.18    13     4        4.20    15    14        3.80     1 
 

 tryconnect> Interpolation for minima 6_U and 10_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    135 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    160 steps, energy/image=    -282.5960338     RMS=.5215458283     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   11.01     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4339 Dev= 1.17% S= 9.32 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     482 steps. Energy=    -292.0455464       time=       0.38
 Minus side of path:                     544 steps. Energy=    -291.4426629       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0455464  3.5930         -288.4525333  2.9901         -291.4426629   8.998   6.483   6.500  12.154
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms     1    5 from     0.86595E-01 to     0.98465E-01 ref=     2.0264    
 checkperc> Increasing con cutoff atoms     2    4 from     0.33359E-01 to     0.49238E-01 ref=     1.7090    
 checkperc> Increasing con cutoff atoms     4    5 from     0.47531E-01 to     0.54438E-01 ref=     2.0750    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 13_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=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     71 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     96 steps, energy/image=    -236.4906507     RMS=29.57032814     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   21.81     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.2614 Dev= 1.11% S= 14.40 time= 0.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     483 steps. Energy=    -289.6036980       time=       0.39
 Minus side of path:                     526 steps. Energy=    -290.2268001       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6036980 0.53909         -289.0646125  1.1622         -290.2268001  10.043   9.178   4.161  18.986
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms     5    7 from     0.35445E-01 to     0.35685E-01 ref=     2.3923    
 checkperc> Increasing con cutoff atoms    40   43 from     0.25749E-01 to     0.25974E-01 ref=     1.9918    
 checkperc> Increasing con cutoff atoms     6    8 from     0.31275E-02 to     0.32973E-02 ref=     1.3313    
 checkperc> Increasing con cutoff atoms    46   48 from     0.24364E-01 to     0.25428E-01 ref=     2.4055    
 checkperc> Increasing con cutoff atoms    52   55 from     0.18921E-01 to     0.19224E-01 ref=     2.0049    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 15_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=    77
 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=    -293.9599127     RMS=.2226429485     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      4    15 dist=   7.516     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0999 Dev= 0.61% S= 4.20 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     472 steps. Energy=    -297.0337007       time=       0.41
 Minus side of path:                     462 steps. Energy=    -297.0548353       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0337007 0.47201E-01     -296.9865001 0.68335E-01     -297.0548353   4.215   4.200   2.763  28.593
        Known (#4)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 14_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -290.6213151     RMS=.7399976386     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      1    14 dist=   8.009     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1155 Dev= 1.85% S= 3.82 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     499 steps. Energy=    -294.0713145       time=       0.41
 Minus side of path:                     504 steps. Energy=    -294.0302214       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0713145 0.20481         -293.8665028 0.16372         -294.0302214   2.636   2.514   6.468  12.213
        Known (#1)                                              *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 20 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      5 missing connections, weight=     548.80    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79     7     8        6.34     6     5        5.01    19    18        3.70    13    14        1.77    20 
 

 checkpair> Energies of the minima in the pair     7   10 are the same - checking distance ...

 tryconnect> Interpolation for minima 7_U and 10_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    157 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    182 steps, energy/image=    -216.9159353     RMS=31.03944446     images=   2
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   14.07     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 140 RMS= 0.7725 Dev= 3.22% S= 7.67 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.36

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     594 steps. Energy=    -292.1785850       time=       0.67
 Minus side of path:                     463 steps. Energy=    -289.3069070       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1785850  3.4351         -288.7435035 0.56340         -289.3069070  16.175  15.799   3.005  26.294
        Known (#2)                                              *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms     3    5 from     0.67850E-02 to     0.78162E-02 ref=     1.4511    
 checkperc> Increasing con cutoff atoms     5    9 from     0.76803E-01 to     0.76836E-01 ref=     2.5206    
 checkperc> Increasing con cutoff atoms     6    9 from     0.21867E-01 to     0.22181E-01 ref=     1.9907    
 checkperc> Increasing con cutoff atoms     9   10 from     0.19685E-01 to     0.24702E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    10   21 from     0.36731E-01 to     0.46541E-01 ref=     3.8149    
 checkperc> Increasing con cutoff atoms    19   21 from     0.78092E-02 to     0.87796E-02 ref=     1.4570    
 checkperc> Increasing con cutoff atoms    41   43 from     0.24102E-01 to     0.26854E-01 ref=     3.1114    
 checkperc> Increasing con cutoff atoms    44   53 from     0.31693E-01 to     0.35176E-01 ref=     2.4107    
 checkperc> Increasing con cutoff atoms    52   53 from     0.36301E-02 to     0.74149E-02 ref=     1.2331    
 checkperc> Increasing con cutoff atoms    53   54 from     0.20156E-01 to     0.27979E-01 ref=     2.2409    
 checkperc> Increasing con cutoff atoms    53   55 from     0.26706E-01 to     0.29097E-01 ref=     3.0990    
 Unconnected minimum 21 found its way to F set.

 tryconnect> Interpolation for minima 6_U and 8_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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -285.7898962     RMS=.3887011782     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   7.704     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3115 Dev= 1.12% S= 6.16 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     466 steps. Energy=    -290.3015772       time=       0.43
 Minus side of path:                     459 steps. Energy=    -290.2823819       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3015772 0.13551         -290.1660671 0.11631         -290.2823819   2.969   2.629   5.438  14.526
        Known (#6)                                              *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 19_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=    73
 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=    -285.3241203     RMS=5.501773466     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      5    19 dist=   12.94     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.0553 Dev= 0.11% S= 5.02 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     479 steps. Energy=    -290.4390201       time=       0.45
 Minus side of path:                     456 steps. Energy=    -290.2268001       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4390201 0.25321         -290.1858085 0.40992E-01     -290.2268001   5.045   5.015   2.230  35.426
        Known (#5)                                              Known (#19)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 13_U and 18_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=    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=    -283.4570603     RMS=6.202556273     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     13    18 dist=   11.93     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.6387 Dev= 0.74% S= 3.78 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     489 steps. Energy=    -289.6367845       time=       0.47
 Minus side of path:                     490 steps. Energy=    -289.6036980       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6367845 0.64072         -288.9960602 0.60764         -289.6036980   3.996   3.700   6.596  11.978
        Known (#13)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 14_U and 20_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=    79
 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=    -291.0352390     RMS=.3987832444     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     14    20 dist=   3.720     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0397 Dev= 1.37% S= 1.78 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     480 steps. Energy=    -294.0302214       time=       0.47
 Minus side of path:                     472 steps. Energy=    -294.0504721       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0302214 0.10842E-01     -294.0193797 0.31092E-01     -294.0504721   1.785   1.773  10.215   7.733
        Known (#20)                                             Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     289.70    
 decide> The unconnected minima in the chain and their distances are:
     2        6.61    22 
 

 tryconnect> Interpolation for minima 2_F and 22_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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     66 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     91 steps, energy/image=    -287.0193922     RMS=1.272113091     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      2    22 dist=   10.31     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 1.1935 Dev= 1.66% S= 8.27 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number        3 energy=     -289.8785377409
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     516 steps. Energy=    -292.9225124       time=       0.56
 Minus side of path:                     510 steps. Energy=    -292.1785850       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9225124  3.0440         -289.8785377  2.3000         -292.1785850   4.752   4.396  15.885   4.973
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     312.10    
 decide> The unconnected minima in the chain and their distances are:
    10        6.77    22 
 

 tryconnect> Interpolation for minima 10_F and 22_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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -285.2573888     RMS=2.182705323     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     10    22 dist=   9.179     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8081 Dev= 0.41% S= 8.67 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     514 steps. Energy=    -290.2823819       time=       0.49
 Minus side of path:                     515 steps. Energy=    -291.3001600       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2823819  1.2698         -289.0125751  2.2876         -291.3001600   9.889   6.571   9.033   8.746
        Known (#22)                                             *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms     3    4 from     0.10773E-01 to     0.11324E-01 ref=     1.0453    
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     78.118    
 decide> The unconnected minima in the chain and their distances are:
    10        4.27    23 
 

 tryconnect> Interpolation for minima 10_F and 23_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=    77
 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=    -286.6129039     RMS=2.149436241     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima     10    23 dist=   12.09     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.3691 Dev= 3.75% S= 4.50 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     507 steps. Energy=    -292.9225124       time=       0.48
 Minus side of path:                     461 steps. Energy=    -291.3001600       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9225124  4.5679         -288.3546485  2.9455         -291.3001600   4.651   4.271   8.228   9.601
        Known (#10)                                             Known (#23)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -294.0713145 0.20481        -293.8665028 0.16372        -294.0302214   2.636   2.514   6.468  12.213
  18     -294.0302214 0.10842E-01    -294.0193797 0.31092E-01    -294.0504721   1.785   1.773  10.215   7.733
   9     -294.0504721 0.31287        -293.7376034  3.3172        -297.0548353   9.163   9.053   2.569  30.756
  12     -297.0548353 0.68335E-01    -296.9865001 0.47201E-01    -297.0337007   4.215   4.200   2.763  28.593
   1     -297.0337007  4.9688        -292.0648762  3.7497        -295.8145579  15.979  15.229   5.623  14.049
   8     -295.8145579  10.161        -285.6530933  3.9837        -289.6367845  10.930   5.648  14.221   5.555
  17     -289.6367845 0.64072        -288.9960602 0.60764        -289.6036980   3.996   3.700   6.596  11.978
  11     -289.6036980 0.53909        -289.0646125  1.1622        -290.2268001  10.043   9.178   4.161  18.986
  16     -290.2268001 0.40992E-01    -290.1858085 0.25321        -290.4390201   5.045   5.015   2.230  35.426
   2     -290.4390201  5.6015        -284.8374974  5.4641        -290.3015772   9.946   7.286   6.912  11.429
  15     -290.3015772 0.13551        -290.1660671 0.11631        -290.2823819   2.969   2.629   5.438  14.526
  20     -290.2823819  1.2698        -289.0125751  2.2876        -291.3001600   9.889   6.571   9.033   8.746
  21     -291.3001600  2.9455        -288.3546485  4.5679        -292.9225124   4.651   4.271   8.228   9.601
   6     -292.9225124  3.0440        -289.8785377  2.3000        -292.1785850   4.752   4.396  15.869   4.978

 Number of TS in the path       =     14
 Number of cycles               =      8

 Elapsed time=                                52.03
 OPTIM> # of energy calls=                         40 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             45693 time=          24.34 %= 46.8
 OPTIM> # of energy+gradient+Hessian calls=       679 time=           0.89 %=  1.7
