
 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)@comp33.ch.
                 Created on  5/28/12 at 10:27:48 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=    -288.0992341     RMS force=    0.8674304212E-06
 OPTIM> Final energy  =    -289.2850897     RMS force=    0.8888630436E-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      14.52350761    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     729.29    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     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=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -277.6533974     RMS=1.236812991     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   12.55     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 1.1073 Dev= 0.83% S= 11.85 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     534 steps. Energy=    -288.6490634       time=       0.45
 Minus side of path:                     528 steps. Energy=    -288.0992341       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634  1.3577         -287.2913534 0.80788         -288.0992341   6.655   5.713   4.231  18.671
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     551.37    
 decide> The unconnected minima in the chain and their distances are:
     2        7.60     4     4        4.80     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=    69
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -280.7198990     RMS=1.500938142     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   11.16     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.5030 Dev= 1.44% S= 8.46 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.29

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     950 steps. Energy=    -301.8294941       time=       1.03
 Minus side of path:                     724 steps. Energy=    -284.5488434       time=       0.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  20.437         -281.3928447  3.1560         -284.5488434  37.616  34.419   2.010  39.308
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    44   46 from     0.69579E-01 to     0.90356E-01 ref=     2.5867    
 checkperc> Increasing con cutoff atoms    60   62 from     0.43114E-02 to     0.50928E-02 ref=    0.98066    
 checkperc> Increasing con cutoff atoms    61   62 from     0.79317E-02 to     0.12534E-01 ref=     1.7314    
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    4 are the same - checking distance ...

 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=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    239 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    264 steps, energy/image=    -225.2563058     RMS=20.23197978     images=   2
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   14.09     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 140 RMS= 2.5538 Dev= 5.34% S= 7.63 time= 0.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.10

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     545 steps. Energy=    -288.0992341       time=       0.46
 Minus side of path:                     519 steps. Energy=    -289.4238327       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.470   7.869   6.745  11.713
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     913.30    
 decide> The unconnected minima in the chain and their distances are:
     2        8.83     3     4        4.80     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -280.7369281     RMS=1.347477917     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   10.64     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.6042 Dev= 2.10% S= 9.85 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number        1 energy=     -287.2913534387
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     550 steps. Energy=    -288.6490634       time=       0.47
 Minus side of path:                     529 steps. Energy=    -288.0992341       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634  1.3577         -287.2913534 0.80788         -288.0992341   6.655   5.713   4.256  18.563
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    4 are the same - checking distance ...

 tryconnect> Interpolation for minima 1_S and 4_U using 15 initial images  (interp attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=    12 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -284.3538975     RMS=.7641473782     images=  11
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   9.258     Attempts, images and iterations=     1    21   735
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 735 RMS= 0.0608 Dev= 1.75% S= 10.75 time= 9.05
 Following    2 images are candidates for TS:    3   12  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   1.47

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     533 steps. Energy=    -288.6490634       time=       0.46
 Minus side of path:                     516 steps. Energy=    -288.0992341       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634  1.3577         -287.2913534 0.80788         -288.0992341   6.655   5.713   4.231  18.674
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     521 steps. Energy=    -289.9503353       time=       0.44
 Minus side of path:                     558 steps. Energy=    -289.4238327       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9503353  2.1143         -287.8360232  1.5878         -289.4238327  12.353   7.500  10.839   7.289
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     990.24    
 decide> The unconnected minima in the chain and their distances are:
     2        9.95     8 
 

 tryconnect> Interpolation for minima 2_F and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    69
 intlbfgs> switch on true potential at step    881 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    906 steps, energy/image=    -275.1784115     RMS=.9955769709     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   13.11     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1738 Dev= 1.44% S= 12.70 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     504 steps. Energy=    -291.0115445       time=       0.42
 Minus side of path:                     534 steps. Energy=    -289.2850897       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  3.6238         -287.3877097  1.8974         -289.2850897   8.401   7.414   6.925  11.407
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     627.79    
 decide> The unconnected minima in the chain and their distances are:
    11        8.05    10     9        4.71     1 
 

 tryconnect> Interpolation for minima 10_U 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=    69
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -280.9986489     RMS=.6841898342     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   11.40     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 5.3832 Dev= 1.74% S= 9.16 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        207
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     461 steps. Energy=    -285.7932438       time=       0.37
 Minus side of path:                     517 steps. Energy=    -288.0330390       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7932438 0.41762E-02     -285.7890675  2.2440         -288.0330390   6.858   6.814   3.252  24.295
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     6    7 from     0.53818E-02 to     0.74412E-02 ref=     1.2338    
 checkperc> Increasing con cutoff atoms     6    8 from     0.31275E-02 to     0.32580E-02 ref=     1.3313    
 checkperc> Increasing con cutoff atoms    10   19 from     0.47964E-01 to     0.70620E-01 ref=     2.4299    
 checkperc> Increasing con cutoff atoms    10   20 from     0.10466     to     0.11079     ref=     2.5052    
 checkperc> Increasing con cutoff atoms    10   21 from     0.36731E-01 to     0.60659E-01 ref=     3.8149    
 checkperc> Increasing con cutoff atoms    12   13 from     0.45978E-02 to     0.46818E-02 ref=     1.2305    
 checkperc> Increasing con cutoff atoms    17   19 from     0.48948E-02 to     0.90128E-02 ref=     1.3370    
 checkperc> Increasing con cutoff atoms    21   30 from     0.46013E-01 to     0.48042E-01 ref=     2.4810    
 checkperc> Increasing con cutoff atoms    21   32 from     0.45358E-01 to     0.45845E-01 ref=     3.8319    
 checkperc> Increasing con cutoff atoms    29   31 from     0.21073E-01 to     0.25236E-01 ref=     3.1032    
 checkperc> Increasing con cutoff atoms    40   44 from     0.39029E-01 to     0.41486E-01 ref=     2.4673    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 9_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     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -224.7184404     RMS=49.60849313     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   12.46     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.5498 Dev= 0.62% S= 4.88 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     544 steps. Energy=    -288.6490634       time=       0.46
 Minus side of path:                     498 steps. Energy=    -289.9503353       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634  2.9578         -285.6912487  4.2591         -289.9503353   9.520   8.684   3.455  22.864
        Known (#8)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     824.68    
 decide> The unconnected minima in the chain and their distances are:
    11        9.36     7 
 

 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=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -205.2801831     RMS=37.57420106     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   19.67     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.5615 Dev= 1.80% S= 13.73 time= 0.51
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):        137
 DNEB run yielded 2 true transition state(s) time=   2.98
 isnewts> transition state is the same as number        6 energy=     -287.8360231717
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     528 steps. Energy=    -289.9503353       time=       0.45
 Minus side of path:                     562 steps. Energy=    -289.4238327       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9503353  2.1143         -287.8360232  1.5878         -289.4238327  12.353   7.498  10.859   7.275
        Known (#9)                                              Known (#10)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     760 steps. Energy=    -293.5123189       time=       0.73
 Minus side of path:                     512 steps. Energy=    -280.6094886       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5123189  13.157         -280.3555958 0.25389         -280.6094886  25.957  25.285   2.563  30.818
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    21   23 from     0.44776E-01 to     0.49842E-01 ref=     2.5801    
 checkperc> Increasing con cutoff atoms    21   31 from     0.85356E-01 to     0.96291E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    22   23 from     0.47234E-02 to     0.52428E-02 ref=     1.5249    
 checkperc> Increasing con cutoff atoms    22   24 from     0.20957E-01 to     0.28787E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms    54   56 from     0.57626E-02 to     0.78341E-02 ref=     1.4576    
 checkperc> Increasing con cutoff atoms    54   63 from     0.91152E-01 to     0.97302E-01 ref=     2.4775    
 checkperc> Increasing con cutoff atoms    56   63 from     0.80982E-02 to     0.88363E-02 ref=     1.5284    
 checkperc> Increasing con cutoff atoms    64   65 from     0.21905E-01 to     0.27943E-01 ref=     2.2481    
 checkperc> Increasing con cutoff atoms    64   66 from     0.17784E-01 to     0.20954E-01 ref=     3.1023    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     991.51    
 decide> The unconnected minima in the chain and their distances are:
     2        7.60     4     3        4.80     8 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    69
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -284.3967773     RMS=1.411585525     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   12.31     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.1624 Dev= 4.94% S= 17.36 time= 10.93
 Following    3 images are candidates for TS:    7   14   19  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         25
 DNEB run yielded 3 true transition state(s) time=   3.10

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     511 steps. Energy=    -298.9383123       time=       0.43
 Minus side of path:                     423 steps. Energy=    -301.8294941       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9383123  2.0065         -296.9318489  4.8976         -301.8294941  10.103   7.743   7.115  11.103
        *NEW* (Placed in 16)                                    Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     424 steps. Energy=    -301.8294941       time=       0.35
 Minus side of path:                     446 steps. Energy=    -297.8897632       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  9.1907         -292.6387443  5.2510         -297.8897632   9.572   8.247  10.972   7.200
        Known (#5)                                              *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     515 steps. Energy=    -288.0992341       time=       0.43
 Minus side of path:                     493 steps. Energy=    -292.3041812       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341 0.43631         -287.6629229  4.6413         -292.3041812   9.372   8.839   2.778  28.436
        Known (#4)                                              *NEW* (Placed in 18)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3    8 are the same - checking distance ...

 tryconnect> Interpolation for minima 3_U and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    187 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    212 steps, energy/image=    -175.3881249     RMS=19.76479051     images=   2
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   14.06     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 1.6995 Dev= 1.88% S= 8.14 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.31

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     541 steps. Energy=    -288.0992341       time=       0.46
 Minus side of path:                     513 steps. Energy=    -289.4238327       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.470   7.869   6.783  11.647
        Known (#4)                                              Known (#10)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1045.7    
 decide> The unconnected minima in the chain and their distances are:
    11        8.05    10 
 

 tryconnect> Interpolation for minima 10_S and 11_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    69
 intlbfgs> Freezing     64 atoms
 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=    -282.9003551     RMS=.6646268650     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   19.87     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.2565 Dev= 4.92% S= 12.42 time= 10.90
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     484 steps. Energy=    -293.3877298       time=       0.40
 Minus side of path:                     495 steps. Energy=    -288.9435110       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3877298  9.8615         -283.5262151  5.4173         -288.9435110   9.681   8.201  11.802   6.694
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    60   61 from     0.39993E-02 to     0.40228E-02 ref=    0.98192    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     690.67    
 decide> The unconnected minima in the chain and their distances are:
    11        7.51    19    20        6.42    10 
 

 tryconnect> Interpolation for minima 11_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=    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=    -279.8377289     RMS=4.390334815     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     11    19 dist=   15.59     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.1991 Dev= 2.61% S= 8.17 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     496 steps. Energy=    -293.3877298       time=       0.42
 Minus side of path:                     535 steps. Energy=    -291.0115445       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3877298  4.7099         -288.6778713  2.3337         -291.0115445   9.800   7.546   7.162  11.030
        Known (#19)                                             Known (#11)
 Unconnected minimum 19 found its way to F set.

 tryconnect> Interpolation for minima 10_S and 20_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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -284.8925004     RMS=.5755925137     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     10    20 dist=   7.265     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4220 Dev= 1.71% S= 6.78 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     488 steps. Energy=    -289.4238327       time=       0.41
 Minus side of path:                     544 steps. Energy=    -293.2181452       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  1.0004         -288.4234454  4.7947         -293.2181452  10.649   9.843   2.704  29.213
        Known (#10)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     516.19    
 decide> The unconnected minima in the chain and their distances are:
    20        8.01     7 
 

 tryconnect> Interpolation for minima 7_S and 20_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=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     91 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -105.0079135     RMS=66.97285430     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      7    20 dist=   18.09     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.2923 Dev= 1.19% S= 11.53 time= 0.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     540 steps. Energy=    -289.4238327       time=       0.47
 Minus side of path:                     511 steps. Energy=    -289.9503353       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  3.4735         -285.9503364  4.0000         -289.9503353   7.321   6.050   7.412  10.658
        Known (#7)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     531.33    
 decide> The unconnected minima in the chain and their distances are:
    20        6.42    10 
 

 tryconnect> Interpolation for minima 10_S and 20_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -285.6992246     RMS=1.498595222     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     10    20 dist=   8.564     Attempts, images and iterations=     1    19   665
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 665 RMS= 0.0578 Dev= 3.65% S= 11.14 time= 7.48
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   1.13
 isnewts> transition state is the same as number       18 energy=     -288.4234453635
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     500 steps. Energy=    -289.4238327       time=       0.42
 Minus side of path:                     542 steps. Energy=    -293.2181452       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4238327  1.0004         -288.4234454  4.7947         -293.2181452  10.648   9.843   2.706  29.196
        Known (#10)                                             Known (#21)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     437 steps. Energy=    -288.9435110       time=       0.35
 Minus side of path:                     553 steps. Energy=    -293.2181452       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9435110 0.10765         -288.8358598  4.3823         -293.2181452   9.053   8.644   4.235  18.654
        Known (#20)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -288.0992341 0.80788        -287.2913534  1.3577        -288.6490634   6.655   5.713   4.231  18.674
   9     -288.6490634  2.9578        -285.6912487  4.2591        -289.9503353   9.520   8.684   3.455  22.864
   6     -289.9503353  2.1143        -287.8360232  1.5878        -289.4238327  12.353   7.500  10.839   7.289
  18     -289.4238327  1.0004        -288.4234454  4.7947        -293.2181452  10.649   9.843   2.704  29.213
  21     -293.2181452  4.3823        -288.8358598 0.10765        -288.9435110   9.053   8.644   4.235  18.654
  16     -288.9435110  5.4173        -283.5262151  9.8615        -293.3877298   9.681   8.201  11.802   6.694
  17     -293.3877298  4.7099        -288.6778713  2.3337        -291.0115445   9.800   7.546   7.162  11.030
   7     -291.0115445  3.6238        -287.3877097  1.8974        -289.2850897   8.401   7.414   6.925  11.407

 Number of TS in the path       =      8
 Number of cycles               =     11

 Elapsed time=                                90.86
 OPTIM> # of energy calls=                         32 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=            108710 time=          60.64 %= 66.7
 OPTIM> # of energy+gradient+Hessian calls=      1044 time=           1.16 %=  1.3
