
 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)@comp30.ch.
                 Created on  5/28/12 at 10:29:21 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.7813238     RMS force=    0.8436273478E-06
 OPTIM> Final energy  =    -291.0773929     RMS force=    0.9188460338E-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      21.37493949    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5668.7    
 decide> The unconnected minima in the chain and their distances are:
     2       17.81     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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    157 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    182 steps, energy/image=    -259.9039838     RMS=2.402065393     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   25.72     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 245 RMS= 0.4040 Dev= 5.83% S= 26.21 time= 0.92
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         79
 DNEB run yielded 2 true transition state(s) time=   2.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     495 steps. Energy=    -290.7395150       time=       0.39
 Minus side of path:                     503 steps. Energy=    -291.8374630       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7395150 0.14791         -290.5916021  1.2459         -291.8374630   8.780   8.386   5.071  15.580
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    54   63 from     0.91152E-01 to     0.94255E-01 ref=     2.4775    
 checkperc> Increasing con cutoff atoms    68   69 from     0.52277E-02 to     0.53912E-02 ref=     1.5260    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     500 steps. Energy=    -293.1799478       time=       0.40
 Minus side of path:                     506 steps. Energy=    -293.1799478       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1799478  5.4979         -287.6820496  5.4979         -293.1799478  10.874   4.842  19.067   4.143
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     7362.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.62     4     4       16.88     1 
 

 tryconnect> Interpolation for minima 2_F 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=    38
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    163 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    188 steps, energy/image=    -184.1907250     RMS=39.80299883     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   24.88     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.4187 Dev= 1.35% S= 19.72 time= 0.94
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   1.36

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     464 steps. Energy=    -290.5261214       time=       0.35
 Minus side of path:                     509 steps. Energy=    -292.4960392       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5261214 0.13669         -290.3894345  2.1066         -292.4960392   9.297   8.859   3.347  23.602
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    52   56 from     0.33730E-01 to     0.33785E-01 ref=     2.4583    
 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=    21
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    132 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    157 steps, energy/image=    -280.0387489     RMS=1.183004303     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   23.43     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 245 RMS= 0.4248 Dev= 1.19% S= 18.90 time= 0.94
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     537 steps. Energy=    -290.7813238       time=       0.43
 Minus side of path:                     539 steps. Energy=    -288.2746819       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7813238  6.7687         -284.0126381  4.2620         -288.2746819  12.279   6.939  13.361   5.913
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6061.2    
 decide> The unconnected minima in the chain and their distances are:
     2       18.21     9 
 

 tryconnect> Interpolation for minima 2_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    193 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    218 steps, energy/image=    -245.8024738     RMS=3.511223849     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   26.71     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1611 Dev= 1.98% S= 26.99 time= 1.20
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     571 steps. Energy=    -287.6982703       time=       0.46
 Minus side of path:                     533 steps. Energy=    -286.9595575       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6982703  2.6743         -285.0240066  1.9356         -286.9595575  12.373   9.713   6.771  11.667
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    40   43 from     0.25098E-01 to     0.25377E-01 ref=     1.9918    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     6705.3    
 decide> The unconnected minima in the chain and their distances are:
     2       13.22     8     7        5.20     3     4       16.17     9 
 

 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=    39
 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=    -277.8286186     RMS=1.249984453     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   18.72     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 1.2359 Dev= 3.54% S= 16.62 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     507 steps. Energy=    -289.5821607       time=       0.40
 Minus side of path:                     555 steps. Energy=    -291.6786645       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5821607  2.0251         -287.5570495  4.1216         -291.6786645  26.521  23.766   3.175  24.879
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    69   71 from     0.60420E-02 to     0.69988E-02 ref=     2.3924    
 checkperc> Increasing con cutoff atoms    70   71 from     0.29349E-02 to     0.30797E-02 ref=     1.3801    
 checkperc> Increasing con cutoff atoms    74   75 from     0.34960E-02 to     0.35090E-02 ref=     1.3820    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -286.0359889     RMS=.7982414227     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   12.85     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.5572 Dev= 1.11% S= 5.32 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     505 steps. Energy=    -290.7395150       time=       0.40
 Minus side of path:                     515 steps. Energy=    -290.8165435       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7395150  1.4990         -289.2404957  1.5760         -290.8165435   6.305   5.306   6.509  12.137
        Known (#3)                                              *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    131 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    156 steps, energy/image=    -267.0087989     RMS=3.185753508     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   19.69     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.2276 Dev= 0.42% S= 17.92 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     527 steps. Energy=    -286.6022912       time=       0.41
 Minus side of path:                     531 steps. Energy=    -286.7255407       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.6022912 0.84309         -285.7592049 0.96634         -286.7255407   5.883   5.409   8.880   8.897
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    15   16 from     0.11749E-01 to     0.11864E-01 ref=     1.7298    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     5489.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.12     7     7        2.55    14     4       13.71    15    16        4.00     9 
 

 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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    111 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    136 steps, energy/image=    -169.6389286     RMS=52.90007066     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   21.66     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 2.7817 Dev= 2.27% S= 17.25 time= 0.69
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     455 steps. Energy=    -291.8374630       time=       0.35
 Minus side of path:                     490 steps. Energy=    -293.9333040       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8374630 0.70654         -291.1309254  2.8024         -293.9333040   8.877   8.403   2.266  34.864
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U 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=    78
 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=    -287.4861580     RMS=.1674119646     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      7    14 dist=   5.022     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1563 Dev= 0.88% S= 2.56 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=   0.52

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     510 steps. Energy=    -290.8165435       time=       0.42
 Minus side of path:                     496 steps. Energy=    -290.5261214       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8165435 0.34371         -290.4728384 0.53283E-01     -290.5261214   2.744   2.547   7.706  10.251
        Known (#14)                                             Known (#7)
 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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -283.1363439     RMS=1.824235789     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      4    15 dist=   17.66     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.3251 Dev= 0.51% S= 14.15 time= 0.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     539 steps. Energy=    -291.8374630       time=       0.44
 Minus side of path:                     524 steps. Energy=    -286.6022912       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8374630  5.5286         -286.3088298 0.29346         -286.6022912  14.215  13.716   2.018  39.149
        Known (#4)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S and 16_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     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -281.2210252     RMS=2.807368014     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      9    16 dist=   12.65     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 0.1300 Dev= 0.70% S= 4.03 time= 0.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     502 steps. Energy=    -286.7255407       time=       0.39
 Minus side of path:                     514 steps. Energy=    -288.2746819       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.7255407 0.50178E-01     -286.6753627  1.5993         -288.2746819   4.251   3.997   4.042  19.545
        Known (#16)                                             Known (#9)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2070.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.50    18    17        4.80     4 
 

 tryconnect> Interpolation for minima 2_F 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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -246.9958311     RMS=22.28555694     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima      2    18 dist=   20.83     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.3504 Dev= 2.01% S= 14.71 time= 0.72
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.33

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     552 steps. Energy=    -293.7003601       time=       0.45
 Minus side of path:                     478 steps. Energy=    -293.5949396       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7003601  3.1612         -290.5391778  3.0558         -293.5949396  11.042   5.204   3.437  22.985
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    36   37 from     0.24757E-01 to     0.25247E-01 ref=     2.1965    
 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.

 checkpair> Energies of the minima in the pair     4   17 are the same - checking distance ...

 tryconnect> Interpolation for minima 4_S and 17_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    195 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    220 steps, energy/image=    -220.4836336     RMS=25.09129281     images=   2
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      4    17 dist=   14.07     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 140 RMS= 0.3855 Dev= 3.32% S= 7.53 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     490 steps. Energy=    -292.4960392       time=       0.39
 Minus side of path:                     491 steps. Energy=    -291.8374630       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4960392  2.9906         -289.5054473  2.3320         -291.8374630   9.034   7.125  12.248   6.450
        *NEW* (Placed in 21)                                    Known (#4)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     1921.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.65    19    20        5.37    18    17        5.64    21 
 

 tryconnect> Interpolation for minima 2_F 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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     70 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     95 steps, energy/image=    -283.4716175     RMS=.9765890340     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      2    19 dist=   14.12     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.2794 Dev= 0.55% S= 13.50 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     500 steps. Energy=    -293.7003601       time=       0.40
 Minus side of path:                     503 steps. Energy=    -291.7406459       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7003601  2.5067         -291.1936392 0.54701         -291.7406459  12.714   9.724   3.057  25.846
        Known (#19)                                             *NEW* (Placed in 22)
 checkperc> Increasing con cutoff atoms    12   16 from     0.18350E-01 to     0.18361E-01 ref=     1.9838    
 checkperc> Increasing con cutoff atoms    61   62 from     0.79317E-02 to     0.79456E-02 ref=     1.7314    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 18_U and 20_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=    -279.9580911     RMS=11.34376038     images=   3
 intlbfgs> First  minimum number     18
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     18    20 dist=   13.36     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1883 Dev= 0.28% S= 5.48 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     450 steps. Energy=    -293.9333040       time=       0.35
 Minus side of path:                     439 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   8.157   9.685
        Known (#18)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 17_U and 21_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -288.4803140     RMS=.1984250384     images=   3
 intlbfgs> First  minimum number     17
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     17    21 dist=   6.473     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2319 Dev= 2.20% S= 5.80 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     484 steps. Energy=    -292.4960392       time=       0.38
 Minus side of path:                     470 steps. Energy=    -291.8374630       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4960392  2.0266         -290.4694753  1.3680         -291.8374630   6.621   5.644   7.407  10.666
        Known (#21)                                             Known (#17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 22 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1782.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.11    20 
 

 tryconnect> Interpolation for minima 2_F 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=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     74 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     99 steps, energy/image=    -283.2929738     RMS=1.217709966     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      2    20 dist=   14.31     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.3073 Dev= 0.76% S= 13.79 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   1.56
 isnewts> transition state is the same as number       13 energy=     -290.5391777626
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     544 steps. Energy=    -293.7003601       time=       0.44
 Minus side of path:                     474 steps. Energy=    -293.5949396       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7003601  3.1612         -290.5391778  3.0558         -293.5949396  11.042   5.204   3.430  23.034
        Known (#19)                                             Known (#20)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1962.6    
 decide> The unconnected minima in the chain and their distances are:
     2       12.51    21 
 

 tryconnect> Interpolation for minima 2_F and 21_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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -182.2149245     RMS=53.39675651     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima      2    21 dist=   21.67     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 3.4721 Dev= 1.89% S= 15.24 time= 0.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number       17 energy=     -290.4694753482
 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:                     472 steps. Energy=    -292.4960392       time=       0.37
 Minus side of path:                     470 steps. Energy=    -291.8374630       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4960392  2.0266         -290.4694753  1.3680         -291.8374630   6.621   5.645   7.386  10.696
        Known (#21)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2080.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.75    17 
 

 tryconnect> Interpolation for minima 2_F and 17_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=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -278.5523631     RMS=1.319542123     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      2    17 dist=   15.35     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.4157 Dev= 1.19% S= 14.67 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     476 steps. Energy=    -290.5536229       time=       0.37
 Minus side of path:                     450 steps. Energy=    -292.0867878       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5536229 0.12738         -290.4262477  1.6605         -292.0867878   3.619   3.557   5.247  15.057
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 checkperc> Increasing con cutoff atoms    22   27 from     0.24068E-01 to     0.24416E-01 ref=     3.3548    
 checkperc> Increasing con cutoff atoms    26   27 from     0.10725E-01 to     0.15220E-01 ref=     1.7257    
 checkperc> Increasing con cutoff atoms    29   30 from     0.19698E-01 to     0.21320E-01 ref=     2.2437    
 checkperc> Increasing con cutoff atoms    69   76 from     0.75446E-01 to     0.85192E-01 ref=     4.5191    
 checkperc> Increasing con cutoff atoms    74   76 from     0.36944E-01 to     0.42748E-01 ref=     1.9243    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1406.2    
 decide> The unconnected minima in the chain and their distances are:
     2        5.63    24    23       10.70     7 
 

 tryconnect> Interpolation for minima 2_F and 24_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -267.0819422     RMS=13.08842344     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima      2    24 dist=   13.52     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.2298 Dev= 1.62% S= 5.71 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     464 steps. Energy=    -292.0867878       time=       0.39
 Minus side of path:                     646 steps. Energy=    -293.1799478       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0867878  1.5104         -290.5763690  2.6036         -293.1799478  20.207  18.342   3.748  21.078
        Known (#24)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_S and 23_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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     87 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    112 steps, energy/image=    -282.3823581     RMS=1.296505115     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      7    23 dist=   14.47     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 1.0389 Dev= 3.58% S= 12.68 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       10 energy=     -290.4728384173
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     512 steps. Energy=    -290.8165435       time=       0.46
 Minus side of path:                     503 steps. Energy=    -290.5261214       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8165435 0.34371         -290.4728384 0.53283E-01     -290.5261214   2.744   2.547   7.704  10.254
        Known (#14)                                             Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     738.94    
 decide> The unconnected minima in the chain and their distances are:
     2        6.58    23     6        7.68    22 
 

 tryconnect> Interpolation for minima 2_F and 23_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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -279.5430976     RMS=10.38257422     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      2    23 dist=   13.71     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.3824 Dev= 0.35% S= 6.70 time= 0.32
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=   1.18
 isnewts> transition state is the same as number       21 energy=     -290.5763689587
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       20 energy=     -290.4262476729
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     648 steps. Energy=    -293.1799478       time=       0.66
 Minus side of path:                     485 steps. Energy=    -292.0867878       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1799478  2.6036         -290.5763690  1.5104         -292.0867878  20.205  18.336   3.757  21.027
        Known (#6)                                              Known (#24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     476 steps. Energy=    -290.5536229       time=       0.42
 Minus side of path:                     479 steps. Energy=    -292.0867878       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5536229 0.12738         -290.4262477  1.6605         -292.0867878   3.619   3.557   5.273  14.983
        Known (#23)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U 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=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -286.5254546     RMS=.9359804380     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      6    22 dist=   10.67     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 2.6294 Dev= 2.21% S= 8.62 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     477 steps. Energy=    -291.7406459       time=       0.38
 Minus side of path:                     492 steps. Energy=    -292.0224053       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7406459 0.87043E-01     -291.6536031 0.36880         -292.0224053   5.695   5.537   8.245   9.581
        Known (#22)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     497.44    
 decide> The unconnected minima in the chain and their distances are:
     2        5.63    24     6        5.18    25 
 

 tryconnect> Interpolation for minima 2_F and 24_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -280.5483059     RMS=17.33027785     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima      2    24 dist=   14.66     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0502 Dev= 5.68% S= 7.55 time= 10.30
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.53
 isnewts> transition state is the same as number       21 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS     21

 tryconnect> Interpolation for minima 6_U and 25_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -258.3004869     RMS=15.32464699     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima      6    25 dist=   13.53     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.3878 Dev= 5.66% S= 6.04 time= 0.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     544 steps. Energy=    -292.0224053       time=       0.54
 Minus side of path:                     501 steps. Energy=    -291.4141419       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0224053  5.0642         -286.9581804  4.4560         -291.4141419  14.083   9.856   2.593  30.466
        Known (#25)                                             *NEW* (Placed in 26)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 26 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     849.69    
 decide> The unconnected minima in the chain and their distances are:
     2        6.58    23     6        5.18    25 
 

 tryconnect> Interpolation for minima 2_F and 23_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -284.3795657     RMS=6.703928370     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      2    23 dist=   15.19     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0127 Dev= 5.17% S= 11.07 time= 10.14
 Following    2 images are candidates for TS:    4   23  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   0.92
 isnewts> transition state is the same as number       21 energy=     -290.5763689587
 tryconnect> Will not repeat search for TS      1 same as TS     21
 isnewts> transition state is the same as number       20 energy=     -290.4262476729
 tryconnect> Will not repeat search for TS      2 same as TS     20

 tryconnect> Interpolation for minima 6_U and 25_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=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -282.8984174     RMS=1.111391175     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima      6    25 dist=   20.12     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      67.04751154    
 Double-ended search iterations= 805 RMS= 1.2212 Dev= 3.74% S= 14.36 time= 10.88
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.79
 isnewts> transition state is the same as number       26 energy=     -286.9581803774
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     554 steps. Energy=    -292.0224053       time=       0.55
 Minus side of path:                     519 steps. Energy=    -291.4141419       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0224053  5.0642         -286.9581804  4.4560         -291.4141419  14.096   9.869   2.596  30.437
        Known (#25)                                             Known (#26)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 26 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3154.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.65    14 
 

 tryconnect> Interpolation for minima 2_F and 14_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=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -275.5345227     RMS=1.954036258     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      2    14 dist=   19.99     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.3103 Dev= 0.44% S= 17.61 time= 0.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.45

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     512 steps. Energy=    -292.4960392       time=       0.40
 Minus side of path:                     480 steps. Energy=    -290.8165435       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4960392  1.7762         -290.7197926 0.96751E-01     -290.8165435  10.539  10.229   3.632  21.751
        Known (#8)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3172.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.65    19 
 

 tryconnect> Interpolation for minima 2_F and 19_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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     65 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     90 steps, energy/image=    -286.2104193     RMS=2.323431493     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      2    19 dist=   15.97     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.9241 Dev= 4.49% S= 17.45 time= 10.29
 Following    2 images are candidates for TS:    4   12  
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   1.98

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     554 steps. Energy=    -293.1799478       time=       0.46
 Minus side of path:                     464 steps. Energy=    -291.0773929       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1799478  2.1087         -291.0712275 0.61653E-02     -291.0773929  16.203  15.954   4.397  17.968
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     525 steps. Energy=    -293.7003601       time=       0.42
 Minus side of path:                     708 steps. Energy=    -292.8127049       time=       0.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7003601  12.837         -280.8631945  11.950         -292.8127049  22.334  11.034   3.640  21.703
        Known (#19)                                             *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 27 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     194.35    
 decide> The unconnected minima in the chain and their distances are:
     6        5.79    27 
 

 tryconnect> Interpolation for minima 6_F and 27_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=    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=    -282.0956240     RMS=9.407328965     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     27
 intlbfgs> DNEB for minima      6    27 dist=   13.70     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1169 Dev= 1.30% S= 5.95 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     490 steps. Energy=    -293.2135762       time=       0.40
 Minus side of path:                     491 steps. Energy=    -293.1799478       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762 0.56768         -292.6459004 0.53405         -293.1799478   3.302   3.081   2.028  38.957
        *NEW* (Placed in 28)                                    Known (#6)
 Unconnected minimum 28 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 28 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     162.88    
 decide> The unconnected minima in the chain and their distances are:
    28        5.46    27 
 

 tryconnect> Interpolation for minima 27_S and 28_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=    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=    -289.0688191     RMS=4.506394998     images=   3
 intlbfgs> First  minimum number     27
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     27    28 dist=   14.06     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 140 RMS= 0.1937 Dev= 1.82% S= 5.56 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     497 steps. Energy=    -293.2135762       time=       0.41
 Minus side of path:                     466 steps. Energy=    -292.8127049       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762 0.46163         -292.7519509 0.60754E-01     -292.8127049   5.590   5.457   8.290   9.530
        Known (#28)                                             Known (#27)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -290.7813238  6.7687        -284.0126381  4.2620        -288.2746819  12.279   6.939  13.361   5.913
  12     -288.2746819  1.5993        -286.6753627 0.50178E-01    -286.7255407   4.251   3.997   4.042  19.545
   8     -286.7255407 0.96634        -285.7592049 0.84309        -286.6022912   5.883   5.409   8.880   8.897
  11     -286.6022912 0.29346        -286.3088298  5.5286        -291.8374630  14.215  13.716   2.018  39.149
  14     -291.8374630  2.3320        -289.5054473  2.9906        -292.4960392   9.034   7.125  12.248   6.450
  17     -292.4960392  2.0266        -290.4694753  1.3680        -291.8374630   6.621   5.644   7.407  10.666
   9     -291.8374630 0.70654        -291.1309254  2.8024        -293.9333040   8.877   8.403   2.266  34.864
  16     -293.9333040 0.40883        -293.5244707 0.70469E-01    -293.5949396   5.511   5.367   8.157   9.685
  13     -293.5949396  3.0558        -290.5391778  3.1612        -293.7003601  11.042   5.204   3.437  22.985
  30     -293.7003601  12.837        -280.8631945  11.950        -292.8127049  22.334  11.034   3.640  21.703
  32     -292.8127049 0.60754E-01    -292.7519509 0.46163        -293.2135762   5.590   5.457   8.290   9.530
  31     -293.2135762 0.56768        -292.6459004 0.53405        -293.1799478   3.302   3.081   2.028  38.957
  29     -293.1799478  2.1087        -291.0712275 0.61653E-02    -291.0773929  16.203  15.954   4.397  17.968

 Number of TS in the path       =     13
 Number of cycles               =     18

 Elapsed time=                               122.56
 OPTIM> # of energy calls=                         62 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=            151620 time=          79.82 %= 65.1
 OPTIM> # of energy+gradient+Hessian calls=      1289 time=           1.35 %=  1.1
