
 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 11:00:37
  [-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=    -532.9691188     RMS force=    0.9803809450E-06
 OPTIM> Final energy  =    -528.4369367     RMS force=    0.8667194815E-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=     3629.2    
 decide> The unconnected minima in the chain and their distances are:
     2       15.37     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 1.5018 Dev= 1.08% S= 19.00 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.59

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     607 steps. Energy=    -531.8494768       time=       1.49
 Minus side of path:                     668 steps. Energy=    -534.3909218       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8494768 0.91451E-01     -531.7580254  2.6329         -534.3909218   7.001   6.120   9.657  11.080
        *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      1 steps with      1 missing connections, weight=     7258.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.37     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 4.4962 Dev= 16.87% S= 24.43 time= 37.39
 Following    3 images are candidates for TS:    7   11   22  
 Converged to TS (number of iterations):         82
 Converged to TS (number of iterations):        123
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=  23.10

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     712 steps. Energy=    -532.9691188       time=       1.80
 Minus side of path:                     620 steps. Energy=    -531.8494768       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188  1.4745         -531.4946684 0.35481         -531.8494768  18.123  16.268   6.599  16.215
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     688 steps. Energy=    -534.3859111       time=       1.73
 Minus side of path:                     663 steps. Energy=    -533.3399551       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3859111  3.0183         -531.3676080  1.9723         -533.3399551  21.199  19.343   4.072  26.275
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     544 steps. Energy=    -528.4369367       time=       1.36
 Minus side of path:                     722 steps. Energy=    -532.9220231       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4369367 0.28267E-01     -528.4086699  4.5134         -532.9220231  12.604  11.826   3.783  28.284
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1208.3    
 decide> The unconnected minima in the chain and their distances are:
     8       10.65     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.4733 Dev= 2.17% S= 16.04 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.65

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     564 steps. Energy=    -532.9220231       time=       1.39
 Minus side of path:                     541 steps. Energy=    -532.9691188       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231 0.16364         -532.7583845 0.21073         -532.9691188   4.166   3.930  10.365  10.323
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     974.31    
 decide> The unconnected minima in the chain and their distances are:
     8        9.91     9 
 

 checkpair> Energies of the minima in the pair     8    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.2641 Dev= 3.39% S= 14.30 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.42

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     594 steps. Energy=    -533.0549670       time=       1.47
 Minus side of path:                     579 steps. Energy=    -532.9220231       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  9.9097         -523.1452384  9.7768         -532.9220231   9.896   2.891  50.257   2.129
        *NEW* (Placed in 10)                                    Known (#8)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1085.2    
 decide> The unconnected minima in the chain and their distances are:
    10       10.28     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.4090 Dev= 2.25% S= 15.49 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     556 steps. Energy=    -530.5995294       time=       1.36
 Minus side of path:                     566 steps. Energy=    -533.0549670       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5995294 0.25727         -530.3422606  2.7127         -533.0549670   7.928   7.425   2.336  45.802
        *NEW* (Placed in 11)                                    Known (#10)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1302.4    
 decide> The unconnected minima in the chain and their distances are:
    10       10.92     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.9431 Dev= 3.43% S= 16.37 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.59

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     548 steps. Energy=    -532.9691188       time=       1.34
 Minus side of path:                     557 steps. Energy=    -532.9220231       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9691188 0.21073         -532.7583845 0.16364         -532.9220231   4.166   3.930  10.365  10.323
        *NEW* (Placed in 12)                                    Known (#8)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     974.19    
 decide> The unconnected minima in the chain and their distances are:
    12        9.91     1 
 

 checkpair> Energies of the minima in the pair     1   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 5.3443 Dev= 4.23% S= 14.48 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.00

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     552 steps. Energy=    -531.8020594       time=       1.35
 Minus side of path:                     602 steps. Energy=    -532.9691188       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8020594 0.99779E-01     -531.7022804  1.2668         -532.9691188   8.579   8.134   8.219  13.019
        *NEW* (Placed in 13)                                    Known (#1)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1208.3    
 decide> The unconnected minima in the chain and their distances are:
    12       10.65     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.1164 Dev= 1.39% S= 15.85 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.84
 isnewts> transition state is the same as number        8 energy=     -532.7583844849
 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:                     573 steps. Energy=    -532.9220231       time=       1.39
 Minus side of path:                     552 steps. Energy=    -532.9691188       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9220231 0.16364         -532.7583845 0.21073         -532.9691188   4.166   3.930  10.365  10.324
        Known (#8)                                              Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1602.6    
 decide> The unconnected minima in the chain and their distances are:
    10       11.70    13 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.9631 Dev= 1.33% S= 15.71 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  11.05

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     694 steps. Energy=    -534.3909218       time=       1.76
 Minus side of path:                     649 steps. Energy=    -533.3264935       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3909218  3.0266         -531.3643611  1.9621         -533.3264935  21.089  19.204   4.190  25.538
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1703.6    
 decide> The unconnected minima in the chain and their distances are:
    12       11.94    13 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.7786 Dev= 0.90% S= 16.07 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  12.32

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     668 steps. Energy=    -533.3399551       time=       1.67
 Minus side of path:                     694 steps. Energy=    -534.3859111       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3399551  1.9723         -531.3676080  3.0183         -534.3859111  21.199  19.343   4.073  26.272
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1928.2    
 decide> The unconnected minima in the chain and their distances are:
    11       12.45     9 
 

 tryconnect> 105-iteration DNEB run for minima 9_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.3661 Dev= 1.52% S= 16.60 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.19

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     616 steps. Energy=    -533.0549670       time=       1.53
 Minus side of path:                     609 steps. Energy=    -532.9220231       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0549670  6.0629         -526.9920869  5.9299         -532.9220231  20.878  10.484  13.649   7.839
        Known (#10)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -532.9691188 0.21073        -532.7583845 0.16364        -532.9220231   4.166   3.930  10.365  10.323
  13     -532.9220231  5.9299        -526.9920869  6.0629        -533.0549670  20.878  10.484  13.649   7.839
   6     -533.0549670  9.9097        -523.1452384  9.7768        -532.9220231   9.896   2.891  50.257   2.129
   4     -532.9220231  4.5134        -528.4086699 0.28267E-01    -528.4369367  12.604  11.826   3.783  28.284

 Number of TS in the path       =      4
 Number of cycles               =     11

 Elapsed time=                               179.70
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             47565 time=          95.20 %= 53.0
 OPTIM> # of energy+gradient+Hessian calls=       928 time=          50.12 %= 27.9
