
 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 10:36:37 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=    -289.8520583     RMS force=    0.7525236971E-06
 OPTIM> Final energy  =    -290.7500072     RMS force=    0.9395717018E-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      30.32241387    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     26160.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.66     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=     8
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    119 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    144 steps, energy/image=    -265.4459070     RMS=2.339014833     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   38.73     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.1616 Dev= 4.72% S= 44.31 time= 2.48
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         63
 Converged to TS (number of iterations):         57
 DNEB run yielded 2 true transition state(s) time=   2.15

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     547 steps. Energy=    -289.8520583       time=       0.47
 Minus side of path:                     656 steps. Energy=    -293.9333040       time=       0.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8520583  1.5972         -288.2548903  5.6784         -293.9333040  25.241  22.807   2.295  34.426
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     515 steps. Energy=    -288.2746819       time=       0.40
 Minus side of path:                     509 steps. Energy=    -288.5672088       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2746819 0.10748         -288.1671981 0.40001         -288.5672088   5.404   5.219   7.624  10.362
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    28   31 from     0.19410E-01 to     0.19560E-01 ref=     2.0046    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     8696.3    
 decide> The unconnected minima in the chain and their distances are:
     2        7.55     5     4       20.19     3 
 

 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=    72
 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=    -282.3339401     RMS=1.383750401     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   9.308     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4964 Dev= 0.94% S= 8.46 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     497 steps. Energy=    -288.5672088       time=       0.38
 Minus side of path:                     498 steps. Energy=    -288.5181680       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5672088  1.0270         -287.5401983 0.97797         -288.5181680   2.825   2.656  27.722   2.850
        Known (#5)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    28   31 from     0.19560E-01 to     0.19582E-01 ref=     2.0046    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    181 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    206 steps, energy/image=    -262.8782429     RMS=2.888543830     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   29.81     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 0.1532 Dev= 0.51% S= 22.90 time= 1.25
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        237
 DNEB run yielded 1 true transition state(s) time=   5.66

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     533 steps. Energy=    -291.9898299       time=       0.47
 Minus side of path:                     541 steps. Energy=    -293.5949396       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9898299  1.9320         -290.0578714  3.5371         -293.5949396  22.259  21.375   2.093  37.748
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    13   14 from     0.17388E-01 to     0.17390E-01 ref=     2.2083    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5965.2    
 decide> The unconnected minima in the chain and their distances are:
     2       17.96     7     8        5.37     3 
 

 tryconnect> Interpolation for minima 2_F 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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -168.0071804     RMS=25.65425583     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   24.83     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.8651 Dev= 2.15% S= 20.87 time= 0.96
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     522 steps. Energy=    -290.7500072       time=       0.41
 Minus side of path:                     564 steps. Energy=    -288.2433294       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7500072  6.7574         -283.9925717  4.2508         -288.2433294  12.270   6.986  13.230   5.971
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 3_S 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=    73
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -290.6027451     RMS=.3302463157     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   6.262     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2956 Dev= 0.98% S= 5.46 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     458 steps. Energy=    -293.9333040       time=       0.37
 Minus side of path:                     440 steps. Energy=    -293.5949396       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9333040 0.40883         -293.5244707 0.70469E-01     -293.5949396   5.511   5.367   8.153   9.690
        Known (#3)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6136.0    
 decide> The unconnected minima in the chain and their distances are:
     9       18.29     7 
 

 tryconnect> Interpolation for minima 7_S and 9_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=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    102 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    127 steps, energy/image=     61.82150647     RMS=256.5535738     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   28.29     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 280 RMS= 0.1373 Dev= 0.96% S= 22.54 time= 1.20
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         51
 DNEB run yielded 2 true transition state(s) time=   1.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     609 steps. Energy=    -286.7712448       time=       0.51
 Minus side of path:                     587 steps. Energy=    -292.0696656       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.7712448  2.0871         -284.6841383  7.3855         -292.0696656  15.712  12.751   6.417  12.312
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    31   32 from     0.15741E-01 to     0.15821E-01 ref=     2.1155    
 checkperc> Increasing con cutoff atoms    58   61 from     0.18348E-01 to     0.18423E-01 ref=     1.9950    
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     509 steps. Energy=    -288.2746819       time=       0.40
 Minus side of path:                     516 steps. Energy=    -288.2433294       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2746819  1.0061         -287.2685491 0.97478         -288.2433294   2.918   2.747  26.417   2.990
        Known (#4)                                              Known (#9)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2278.2    
 decide> The unconnected minima in the chain and their distances are:
     5       11.66    10    11        8.82     7 
 

 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=    43
 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=    -282.8317241     RMS=.7625431109     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   17.70     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.1156 Dev= 0.69% S= 11.73 time= 0.46
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     516 steps. Energy=    -286.7712448       time=       0.40
 Minus side of path:                     534 steps. Energy=    -288.5672088       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.7712448 0.15742         -286.6138290  1.9534         -288.5672088  11.799  11.660   2.346  33.677
        Known (#10)                                             Known (#5)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 7_S and 11_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=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -251.4472295     RMS=25.51530997     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   15.55     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.0672 Dev= 0.52% S= 8.96 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     548 steps. Energy=    -292.0696656       time=       0.43
 Minus side of path:                     492 steps. Energy=    -291.9898299       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0696656 0.88718         -291.1824867 0.80734         -291.9898299   9.204   8.822   2.882  27.416
        Known (#11)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -289.8520583  1.5972        -288.2548903  5.6784        -293.9333040  25.241  22.807   2.295  34.426
   6     -293.9333040 0.40883        -293.5244707 0.70469E-01    -293.5949396   5.511   5.367   8.153   9.690
   4     -293.5949396  3.5371        -290.0578714  1.9320        -291.9898299  22.259  21.375   2.093  37.748
  10     -291.9898299 0.80734        -291.1824867 0.88718        -292.0696656   9.204   8.822   2.882  27.416
   7     -292.0696656  7.3855        -284.6841383  2.0871        -286.7712448  15.712  12.751   6.417  12.312
   9     -286.7712448 0.15742        -286.6138290  1.9534        -288.5672088  11.799  11.660   2.346  33.677
   2     -288.5672088 0.40001        -288.1671981 0.10748        -288.2746819   5.404   5.219   7.624  10.362
   8     -288.2746819  1.0061        -287.2685491 0.97478        -288.2433294   2.918   2.747  26.417   2.990
   5     -288.2433294  4.2508        -283.9925717  6.7574        -290.7500072  12.270   6.986  13.230   5.971

 Number of TS in the path       =      9
 Number of cycles               =      5

 Elapsed time=                                30.48
 OPTIM> # of energy calls=                         16 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             29997 time=          15.61 %= 51.2
 OPTIM> # of energy+gradient+Hessian calls=       557 time=           0.68 %=  2.2
