
 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)@comp29.ch.
                 Created on  5/28/12 at 10:35:29 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=    -295.6930022     RMS force=    0.9238409057E-06
 OPTIM> Final energy  =    -300.7965359     RMS force=    0.8706249563E-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      15.36903609    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1815.0    
 decide> The unconnected minima in the chain and their distances are:
     2       12.18     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=    43
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    122 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    147 steps, energy/image=    -282.9408024     RMS=1.769233678     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   20.24     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.5357 Dev= 2.63% S= 16.00 time= 0.74
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=   1.77

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     423 steps. Energy=    -301.5358130       time=       0.34
 Minus side of path:                     404 steps. Energy=    -298.6002113       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.5358130  3.2504         -298.2854241 0.31479         -298.6002113   8.407   7.628   8.263   9.561
        *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:                     461 steps. Energy=    -301.3692368       time=       0.37
 Minus side of path:                     492 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  13.321   5.931
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1428.3    
 decide> The unconnected minima in the chain and their distances are:
     5        9.88     3     4        7.71     1 
 

 tryconnect> Interpolation for minima 3_U 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=    53
 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=    -291.7044399     RMS=1.476977826     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   12.74     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.9284 Dev= 0.39% S= 10.73 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        161
 DNEB run yielded 1 true transition state(s) time=   2.90

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     407 steps. Energy=    -301.8294941       time=       0.33
 Minus side of path:                     400 steps. Energy=    -301.2343367       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  4.8256         -297.0038637  4.2305         -301.2343367   9.304   7.658  15.818   4.994
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 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=    69
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -289.9249556     RMS=1.572683182     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   9.349     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0675 Dev= 1.33% S= 8.17 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     531 steps. Energy=    -295.6930022       time=       0.45
 Minus side of path:                     446 steps. Energy=    -298.6002113       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6930022  2.0905         -293.6025080  4.9977         -298.6002113  10.049   7.755   6.688  11.812
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1098.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.30     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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -291.8255317     RMS=1.359263071     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   14.17     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.7689 Dev= 3.22% S= 12.70 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     423 steps. Energy=    -301.5358130       time=       0.36
 Minus side of path:                     433 steps. Energy=    -299.9783513       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.5358130  1.9834         -299.5523836 0.42597         -299.9783513   6.727   5.781   6.198  12.746
        Known (#3)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     410.10    
 decide> The unconnected minima in the chain and their distances are:
     5        7.42     8 
 

 tryconnect> Interpolation for minima 5_F and 8_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=    69
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -292.9521891     RMS=.9604025158     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   9.007     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8227 Dev= 0.45% S= 8.14 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   1.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     429 steps. Energy=    -298.3900760       time=       0.35
 Minus side of path:                     440 steps. Energy=    -300.7965359       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.3900760  1.3649         -297.0251631  3.7714         -300.7965359   9.409   8.661   3.384  23.346
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     5    8 from     0.44555E-01 to     0.48258E-01 ref=     2.4190    
 checkperc> Increasing con cutoff atoms     7   10 from     0.67002E-01 to     0.70484E-01 ref=     2.8327    
 checkperc> Increasing con cutoff atoms     8   11 from     0.34855E-01 to     0.36560E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms     9   10 from     0.19685E-01 to     0.25688E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    10   19 from     0.47964E-01 to     0.50335E-01 ref=     2.4299    
 checkperc> Increasing con cutoff atoms    10   20 from     0.10466     to     0.11476     ref=     2.5052    
 checkperc> Increasing con cutoff atoms    10   21 from     0.36731E-01 to     0.37965E-01 ref=     3.8149    
 checkperc> Increasing con cutoff atoms    12   14 from     0.22527E-02 to     0.23399E-02 ref=     1.3249    
 checkperc> Increasing con cutoff atoms    45   52 from     0.59567E-01 to     0.64093E-01 ref=     2.5138    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     545.65    
 decide> The unconnected minima in the chain and their distances are:
     5        4.28    10    10        7.75     8 
 

 tryconnect> Interpolation for minima 5_F and 10_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -297.7009303     RMS=.7015265322     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   6.850     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.3843 Dev= 0.31% S= 4.34 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     451 steps. Energy=    -300.7965359       time=       0.36
 Minus side of path:                     431 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   4.277   7.526  10.497
        Known (#10)                                             Known (#5)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 8_S 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=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -290.7514154     RMS=1.462399688     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   10.53     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.8740 Dev= 2.53% S= 8.57 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     410 steps. Energy=    -301.8294941       time=       0.33
 Minus side of path:                     405 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 (#6)                                              Known (#3)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     652.83    
 decide> The unconnected minima in the chain and their distances are:
     2        8.67     8 
 

 tryconnect> Interpolation for minima 2_F and 8_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=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    125 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    150 steps, energy/image=    -286.8050845     RMS=3.095391274     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   14.10     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.7112 Dev= 2.09% S= 11.43 time= 0.33
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         29
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=   5.55
 isnewts> transition state is the same as number        2 energy=     -296.2466972073
 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:                     472 steps. Energy=    -301.3692368       time=       0.38
 Minus side of path:                     494 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  13.100   6.030
        Known (#5)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     820.19    
 decide> The unconnected minima in the chain and their distances are:
     5        7.42     8 
 

 tryconnect> Interpolation for minima 5_F and 8_S 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=    69
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     72 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     97 steps, energy/image=    -291.7672456     RMS=1.601102037     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   19.02     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1291 Dev= 5.49% S= 20.57 time= 11.06
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   1.88

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     471 steps. Energy=    -296.4156977       time=       0.44
 Minus side of path:                     468 steps. Energy=    -296.6944773       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4156977 0.15963         -296.2560667 0.43841         -296.6944773   3.820   3.385   3.816  20.701
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     448 steps. Energy=    -301.5358130       time=       0.39
 Minus side of path:                     405 steps. Energy=    -296.6406670       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.5358130  8.6339         -292.9019291  3.7387         -296.6406670  11.521  10.861   2.370  33.331
        Known (#3)                                              *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    54   56 from     0.57626E-02 to     0.85300E-02 ref=     1.4576    
 checkperc> Increasing con cutoff atoms    57   60 from     0.45433E-01 to     0.60797E-01 ref=     2.4856    
 checkperc> Increasing con cutoff atoms    57   61 from     0.88347E-01 to     0.11547     ref=     2.6353    
 checkperc> Increasing con cutoff atoms    57   62 from     0.27453E-01 to     0.33031E-01 ref=     3.3591    
 checkperc> Increasing con cutoff atoms    60   61 from     0.39993E-02 to     0.43210E-02 ref=    0.98192    
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     440.53    
 decide> The unconnected minima in the chain and their distances are:
     5        7.60    13 
 

 tryconnect> Interpolation for minima 5_F and 13_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     63 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     88 steps, energy/image=    -292.0070702     RMS=.7497061349     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   10.84     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.8521 Dev= 0.44% S= 8.41 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     431 steps. Energy=    -296.6406670       time=       0.34
 Minus side of path:                     448 steps. Energy=    -301.3692368       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.6406670  3.7330         -292.9076825  8.4616         -301.3692368   8.822   7.615  12.321   6.412
        Known (#13)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -295.6930022  2.0905        -293.6025080  4.9977        -298.6002113  10.049   7.755   6.688  11.812
   1     -298.6002113 0.31479        -298.2854241  3.2504        -301.5358130   8.407   7.628   8.263   9.561
  11     -301.5358130  8.6339        -292.9019291  3.7387        -296.6406670  11.521  10.861   2.370  33.331
  12     -296.6406670  3.7330        -292.9076825  8.4616        -301.3692368   8.822   7.615  12.321   6.412
   2     -301.3692368  5.1225        -296.2466972  4.5498        -300.7965359   9.447   6.164  13.321   5.931

 Number of TS in the path       =      5
 Number of cycles               =      8

 Elapsed time=                                42.59
 OPTIM> # of energy calls=                         20 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             42495 time=          24.05 %= 56.5
 OPTIM> # of energy+gradient+Hessian calls=       874 time=           1.00 %=  2.4
