
 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> 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)@comp35.ch.
                 Created on  5/28/12 at 11:41:59 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
 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> 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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -294.5930810     RMS force=    0.9565115427E-06
 OPTIM> Final energy  =    -292.5919991     RMS force=    0.9054374172E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     20487.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.36     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2593 Dev= 4.41% S= 34.70 time= 1.30
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.30

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     521 steps. Energy=    -293.7438581       time=       0.42
 Minus side of path:                     552 steps. Energy=    -292.4250673       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7438581  2.5942         -291.1496175  1.2754         -292.4250673  10.466   8.107   9.346   8.453
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     659 steps. Energy=    -296.9325690       time=       0.59
 Minus side of path:                     517 steps. Energy=    -292.5919991       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9325690  6.9917         -289.9408769  2.6511         -292.5919991  26.491  25.863   2.093  37.746
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     783.13    
 decide> The unconnected minima in the chain and their distances are:
     5        9.22     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.4835 Dev= 1.51% S= 15.16 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     524 steps. Energy=    -293.4723152       time=       0.44
 Minus side of path:                     497 steps. Energy=    -294.5930810       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4723152  2.3774         -291.0949079  3.4982         -294.5930810  10.246   7.225  11.449   6.900
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     598.76    
 decide> The unconnected minima in the chain and their distances are:
     5        7.88     7     7        4.79     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.7223 Dev= 1.48% S= 13.23 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     466 steps. Energy=    -294.5930810       time=       0.38
 Minus side of path:                     486 steps. Energy=    -294.6881813       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5930810 0.86206         -293.7310200 0.95716         -294.6881813   2.914   2.734  28.205   2.801
        Known (#7)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.4157 Dev= 1.50% S= 7.40 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     509 steps. Energy=    -293.4723152       time=       0.42
 Minus side of path:                     519 steps. Energy=    -294.5930810       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4723152  3.7659         -289.7063926  4.8867         -294.5930810   7.138   5.780   8.006   9.868
        *NEW* (Placed in 9)                                     Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     549.14    
 decide> The unconnected minima in the chain and their distances are:
     5        7.25     8     8        5.52     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.1646 Dev= 2.02% S= 12.79 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     615 steps. Energy=    -292.2043614       time=       0.54
 Minus side of path:                     577 steps. Energy=    -294.6881813       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2043614  1.0045         -291.1998836  3.4883         -294.6881813  12.627   9.474   6.535  12.089
        *NEW* (Placed in 10)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7442 Dev= 0.92% S= 7.93 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     504 steps. Energy=    -293.5739354       time=       0.42
 Minus side of path:                     545 steps. Energy=    -294.6881813       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5739354  3.7708         -289.8030862  4.8851         -294.6881813   8.073   6.199   8.982   8.795
        *NEW* (Placed in 11)                                    Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     954.81    
 decide> The unconnected minima in the chain and their distances are:
     5        7.25     8     6        5.78     1 
 

 tryconnect> 560-iteration DNEB run for minima 5_F and 8_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 560 RMS= 0.1044 Dev= 6.07% S= 22.85 time= 5.36
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.18

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     501 steps. Energy=    -289.0127025       time=       0.41
 Minus side of path:                     537 steps. Energy=    -291.6809629       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0127025 0.35037         -288.6623321  3.0186         -291.6809629  10.537   9.465  10.248   7.709
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     473 steps. Energy=    -294.6881813       time=       0.39
 Minus side of path:                     518 steps. Energy=    -296.9325690       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.6881813  5.8265         -288.8616982  8.0709         -296.9325690  13.145   7.290  15.474   5.105
        Known (#8)                                              Known (#5)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2517 Dev= 0.09% S= 6.11 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.22
 isnewts> transition state is the same as number        3 energy=     -291.0949078889
 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:                     521 steps. Energy=    -293.4723152       time=       0.44
 Minus side of path:                     511 steps. Energy=    -294.5930810       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4723152  2.3774         -291.0949079  3.4982         -294.5930810  10.246   7.226  11.420   6.918
        Known (#6)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.39    
 decide> The unconnected minima in the chain and their distances are:
     7        4.79     1 
 

 checkpair> Energies of the minima in the pair     1    7 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 1_S and 7_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 385 RMS= 0.1259 Dev= 3.64% S= 13.08 time= 2.74
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.30

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     535 steps. Energy=    -293.4723152       time=       0.46
 Minus side of path:                     496 steps. Energy=    -294.5930810       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4723152  2.3774         -291.0949079  3.4982         -294.5930810  10.246   7.224  11.467   6.889
        Known (#9)                                              Known (#1)

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     531 steps. Energy=    -293.4723152       time=       0.47
 Minus side of path:                     521 steps. Energy=    -288.7291652       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4723152  4.9573         -288.5150045 0.21416         -288.7291652   8.759   7.752   8.959   8.818
        Known (#9)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -294.5930810  3.4982        -291.0949079  2.3774        -293.4723152  10.246   7.224  11.467   6.889
   5     -293.4723152  3.7659        -289.7063926  4.8867        -294.5930810   7.138   5.780   8.006   9.868
   4     -294.5930810 0.86206        -293.7310200 0.95716        -294.6881813   2.914   2.734  28.205   2.801
   9     -294.6881813  5.8265        -288.8616982  8.0709        -296.9325690  13.145   7.290  15.474   5.105
   2     -296.9325690  6.9917        -289.9408769  2.6511        -292.5919991  26.491  25.863   2.093  37.746

 Number of TS in the path       =      5
 Number of cycles               =      6

 Elapsed time=                                30.52
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             35655 time=          19.83 %= 65.0
 OPTIM> # of energy+gradient+Hessian calls=       371 time=           0.41 %=  1.3
