
 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 09:39:37
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 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>  321 Cartesian coordinates will be optimised for  107 AMBER 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.3879054     RMS force=    0.9668732620E-06
 OPTIM> Final energy  =    -536.8339524     RMS force=    0.9315893008E-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=     16868.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.65     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.2250 Dev= 0.90% S= 30.41 time= 3.46
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         75
 Converged to TS (number of iterations):         79
 DNEB run yielded 2 true transition state(s) time=  15.89

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     608 steps. Energy=    -532.3879054       time=       1.50
 Minus side of path:                     603 steps. Energy=    -533.4786924       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3879054 0.37999         -532.0079129  1.4708         -533.4786924   5.679   5.309  11.319   9.453
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     821 steps. Energy=    -536.8339524       time=       2.19
 Minus side of path:                     690 steps. Energy=    -534.6818311       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8339524  3.5223         -533.3116802  1.3702         -534.6818311  16.929  10.698   3.946  27.119
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     15601.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.99     3 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 3_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.4078 Dev= 0.76% S= 29.76 time= 3.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.48
 isnewts> transition state is the same as number        2 energy=     -533.3116801696
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     824 steps. Energy=    -536.8339524       time=       2.19
 Minus side of path:                     672 steps. Energy=    -534.6818311       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8339524  3.5223         -533.3116802  1.3702         -534.6818311  16.931  10.701   3.952  27.074
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     17047.    
 decide> The unconnected minima in the chain and their distances are:
     4       25.74     3 
 

 tryconnect> 245-iteration DNEB run for minima 3_S and 4_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 245 RMS= 0.2019 Dev= 1.58% S= 29.49 time= 3.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   8.96

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     776 steps. Energy=    -534.6818311       time=       2.03
 Minus side of path:                     698 steps. Energy=    -533.4786924       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6818311  3.5567         -531.1251559  2.3535         -533.4786924  26.801  23.959   2.247  47.612
        *NEW* (Placed in 5)                                     Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     973.52    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91     5 
 

 checkpair> Energies of the minima in the pair     4    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 8.3867 Dev= 1.67% S= 13.44 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.58

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     574 steps. Energy=    -535.0142609       time=       1.42
 Minus side of path:                     580 steps. Energy=    -535.2319906       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0142609  9.5045         -525.5098028  9.7222         -535.2319906   2.477   1.736  92.796   1.153
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1660.8    
 decide> The unconnected minima in the chain and their distances are:
     4       11.39     6     6        5.69     5 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 2.4634 Dev= 0.74% S= 16.60 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  14.72

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     606 steps. Energy=    -534.6818311       time=       1.51
 Minus side of path:                     584 steps. Energy=    -535.0142609       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6818311 0.13706         -534.5447687 0.46949         -535.0142609   6.110   5.692   2.763  38.730
        Known (#5)                                              Known (#6)
 Unconnected minimum 6 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        2 minima        6       5 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1508.4    
 decide> The unconnected minima in the chain and their distances are:
     4       11.47     7 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 7_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.0140 Dev= 2.66% S= 16.94 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   8.52

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     567 steps. Energy=    -535.2319906       time=       1.40
 Minus side of path:                     732 steps. Energy=    -535.5852171       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2319906 0.81954E-01     -535.1500369 0.43518         -535.5852171   6.370   5.229  23.685   4.518
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1947.0    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91     5 
 

 checkpair> Energies of the minima in the pair     4    5 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 4_F and 5_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 770 RMS= 0.1912 Dev= 4.65% S= 23.50 time= 32.94
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.87

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     636 steps. Energy=    -532.8996892       time=       1.59
 Minus side of path:                     682 steps. Energy=    -535.0142609       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8996892  1.0056         -531.8941347  3.1201         -535.0142609  16.109  10.617   5.433  19.695
        *NEW* (Placed in 9)                                     Known (#6)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2044.7    
 decide> The unconnected minima in the chain and their distances are:
     4       12.69     8 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.8201 Dev= 0.69% S= 17.60 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.78

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     634 steps. Energy=    -532.8996892       time=       1.58
 Minus side of path:                     680 steps. Energy=    -535.0142609       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8996892  1.0056         -531.8941347  3.1201         -535.0142609  16.109  10.617   5.438  19.675
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1153.5    
 decide> The unconnected minima in the chain and their distances are:
     4        5.69    11    10        9.90     9 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1035 Dev= 0.01% S= 5.71 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.60

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     596 steps. Energy=    -534.6818311       time=       1.47
 Minus side of path:                     589 steps. Energy=    -535.0142609       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6818311 0.13706         -534.5447687 0.46949         -535.0142609   6.110   5.692   2.763  38.731
        Known (#4)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 checkpair> Energies of the minima in the pair     9   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 8.9431 Dev= 2.63% S= 13.58 time= 0.29
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     970.59    
 decide> The unconnected minima in the chain and their distances are:
    11        9.90     6 
 

 checkpair> Energies of the minima in the pair     6   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 5.0302 Dev= 7.13% S= 14.60 time= 0.29
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1014.3    
 decide> The unconnected minima in the chain and their distances are:
    11       10.05     7 
 

 tryconnect> 105-iteration DNEB run for minima 7_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.9264 Dev= 3.77% S= 15.67 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.19

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     577 steps. Energy=    -532.8996892       time=       1.42
 Minus side of path:                     728 steps. Energy=    -535.5852171       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8996892 0.39320         -532.5064851  3.0787         -535.5852171  12.615  10.305  10.096  10.598
        Known (#10)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -532.3879054 0.37999        -532.0079129  1.4708        -533.4786924   5.679   5.309  11.319   9.453
   4     -533.4786924  2.3535        -531.1251559  3.5567        -534.6818311  26.801  23.959   2.247  47.612
   6     -534.6818311 0.13706        -534.5447687 0.46949        -535.0142609   6.110   5.692   2.763  38.730
   5     -535.0142609  9.5045        -525.5098028  9.7222        -535.2319906   2.477   1.736  92.796   1.153
   7     -535.2319906 0.81954E-01    -535.1500369 0.43518        -535.5852171   6.370   5.229  23.685   4.518
  11     -535.5852171  3.0787        -532.5064851 0.39320        -532.8996892  12.615  10.305  10.096  10.598
   9     -532.8996892  1.0056        -531.8941347  3.1201        -535.0142609  16.109  10.617   5.438  19.675
  10     -535.0142609 0.46949        -534.5447687 0.13706        -534.6818311   6.110   5.692   2.763  38.731
   2     -534.6818311  1.3702        -533.3116802  3.5223        -536.8339524  16.929  10.698   3.946  27.119

 Number of TS in the path       =      9
 Number of cycles               =     11

 Elapsed time=                               211.56
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             48860 time=          97.97 %= 46.3
 OPTIM> # of energy+gradient+Hessian calls=      1287 time=          70.27 %= 33.2
