
 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 11:58:03
  [-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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 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.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.6546391     RMS force=    0.9672851490E-06
 OPTIM> Final energy  =    -529.1771455     RMS force=    0.8870795250E-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=     3610.5    
 decide> The unconnected minima in the chain and their distances are:
     2       15.34     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4919 Dev= 0.12% S= 18.98 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.18

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     609 steps. Energy=    -532.6546391       time=       1.52
 Minus side of path:                     617 steps. Energy=    -531.5743018       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6546391  2.3889         -530.2657190  1.3086         -531.5743018  11.390  10.302   9.883  10.826
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2314.5    
 decide> The unconnected minima in the chain and their distances are:
     2       13.23     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.2443 Dev= 0.57% S= 17.53 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.78

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     774 steps. Energy=    -531.9639675       time=       2.02
 Minus side of path:                     740 steps. Energy=    -531.4254363       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9639675  4.5969         -527.3670511  4.0584         -531.4254363  23.524  16.242   6.778  15.786
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4457.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.03     5     5       13.09     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4937 Dev= 0.10% S= 13.75 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  12.01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     611 steps. Energy=    -534.6241129       time=       1.49
 Minus side of path:                     694 steps. Energy=    -534.8717710       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6241129 0.33345         -534.2906653 0.58111         -534.8717710  10.214   9.007   3.257  32.851
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4914 Dev= 0.38% S= 17.94 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.72

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     665 steps. Energy=    -531.9480222       time=       1.65
 Minus side of path:                     965 steps. Energy=    -534.8522675       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9480222  5.2689         -526.6791312  8.1731         -534.8522675  22.141  12.230   8.081  13.241
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1371.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.77     8     9        7.59     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2421 Dev= 0.21% S= 10.03 time= 0.30
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.99

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4014 Dev= 0.71% S= 8.26 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     705 steps. Energy=    -534.8717710       time=       1.77
 Minus side of path:                     588 steps. Energy=    -531.9480222       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8717710  2.9955         -531.8762815 0.71741E-01     -531.9480222   6.957   6.509   9.458  11.313
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1954.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.77     8     9        3.49    10    11        3.55     3 
 

 tryconnect> 770-iteration DNEB run for minima 2_F and 8_U using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 770 RMS= 0.0430 Dev= 5.46% S= 15.79 time= 34.18
 Following    2 images are candidates for TS:    1   16  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=   8.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     543 steps. Energy=    -529.1771455       time=       1.32
 Minus side of path:                     890 steps. Energy=    -533.4986140       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.1771455 0.85094E-02     -529.1686361  4.3300         -533.4986140  11.019  10.510   5.075  21.082
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     591 steps. Energy=    -531.9013419       time=       1.47
 Minus side of path:                     670 steps. Energy=    -534.6241129       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9013419 0.25033E-01     -531.8763090  2.7478         -534.6241129   6.764   6.024   9.829  10.886
        *NEW* (Placed in 13)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 10_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5622 Dev= 2.80% S= 3.99 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   8.86

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     755 steps. Energy=    -535.1937886       time=       1.95
 Minus side of path:                     908 steps. Energy=    -534.8717710       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1937886  1.7854         -533.4083888  1.4634         -534.8717710  26.005  20.391   2.854  37.494
        *NEW* (Placed in 14)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0337 Dev= 0.03% S= 3.56 time= 0.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.14

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     520 steps. Energy=    -531.5743018       time=       1.25
 Minus side of path:                     602 steps. Energy=    -531.9480222       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5743018 0.63724E-03     -531.5736645 0.37436         -531.9480222   3.570   3.545   6.997  15.292
        Known (#3)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     1145.8    
 decide> The unconnected minima in the chain and their distances are:
    12        9.23    13     7        6.50     8     9        3.49    10 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4399 Dev= 0.77% S= 11.04 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.35

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     609 steps. Energy=    -531.9013419       time=       1.51
 Minus side of path:                     824 steps. Energy=    -533.5989010       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9013419 0.80784E-01     -531.8205577  1.7783         -533.5989010   9.094   7.594  20.338   5.261
        Known (#13)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2337 Dev= 0.45% S= 6.72 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.91

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     697 steps. Energy=    -534.8717710       time=       1.76
 Minus side of path:                     574 steps. Energy=    -531.9480222       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8717710  2.9955         -531.8762815 0.71741E-01     -531.9480222   6.957   6.509   9.483  11.284
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 9_U and 10_S using 8 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 280 RMS= 0.1444 Dev= 6.27% S= 4.82 time= 4.55
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.29

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     605 steps. Energy=    -534.8522675       time=       1.51
 Minus side of path:                     654 steps. Energy=    -534.8717710       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.8522675  8.4471         -526.4051422  8.4666         -534.8717710   5.107   3.489   6.952  15.391
        Known (#9)                                              Known (#10)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     61.233    
 decide> The unconnected minima in the chain and their distances are:
    12        3.94    15 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0591 Dev= 0.04% S= 3.97 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     560 steps. Energy=    -533.4986140       time=       1.36
 Minus side of path:                     574 steps. Energy=    -533.5989010       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140 0.14484         -533.3537749 0.24513         -533.5989010   4.086   3.942  10.446  10.243
        Known (#12)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -532.6546391  2.3889        -530.2657190  1.3086        -531.5743018  11.390  10.302   9.883  10.826
   9     -531.5743018 0.63724E-03    -531.5736645 0.37436        -531.9480222   3.570   3.545   6.997  15.292
   5     -531.9480222 0.71741E-01    -531.8762815  2.9955        -534.8717710   6.957   6.509   9.458  11.313
  12     -534.8717710  8.4666        -526.4051422  8.4471        -534.8522675   5.107   3.489   6.952  15.391
   4     -534.8522675  8.1731        -526.6791312  5.2689        -531.9480222  22.141  12.230   8.081  13.241
  11     -531.9480222 0.71741E-01    -531.8762815  2.9955        -534.8717710   6.957   6.509   9.483  11.284
   3     -534.8717710 0.58111        -534.2906653 0.33345        -534.6241129  10.214   9.007   3.257  32.851
   7     -534.6241129  2.7478        -531.8763090 0.25033E-01    -531.9013419   6.764   6.024   9.829  10.886
  10     -531.9013419 0.80784E-01    -531.8205577  1.7783        -533.5989010   9.094   7.594  20.338   5.261
  13     -533.5989010 0.24513        -533.3537749 0.14484        -533.4986140   4.086   3.942  10.446  10.243
   6     -533.4986140  4.3300        -529.1686361 0.85094E-02    -529.1771455  11.019  10.510   5.075  21.082

 Number of TS in the path       =     11
 Number of cycles               =      7

 Elapsed time=                               184.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             49667 time=          99.13 %= 53.8
 OPTIM> # of energy+gradient+Hessian calls=       918 time=          49.25 %= 26.7
