
 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 21:45:02
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    25
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>  654 Cartesian coordinates will be optimised for  218 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 =        648
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         74      7440
 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=    -455.8682431     RMS force=    0.9645651013E-06
 OPTIM> Final energy  =    -455.5444822     RMS force=    0.9927468415E-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=     12995.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.51     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1681 Dev= 2.50% S= 27.11 time= 13.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=  52.45

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1255 steps. Energy=    -456.5911480       time=      13.10
 Minus side of path:                    1243 steps. Energy=    -455.9228728       time=      12.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480  1.0846         -455.5065498 0.41632         -455.9228728   7.105   6.762   8.071  27.009
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     11310.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.02     4     4        8.60     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0319 Dev= 0.13% S= 22.11 time= 9.52
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=  40.00

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1273 steps. Energy=    -455.5444822       time=      15.26
 Minus side of path:                    1285 steps. Energy=    -455.9228728       time=      15.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5444822 0.98087E-01     -455.4463957 0.47648         -455.9228728  22.925  22.022   3.278  66.509
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.0258 Dev= 0.83% S= 10.04 time= 1.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        141
 DNEB run yielded 1 true transition state(s) time=  80.92

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1262 steps. Energy=    -454.0853419       time=      14.78
 Minus side of path:                    1281 steps. Energy=    -455.8682431       time=      13.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0853419 0.18461         -453.9007327  1.9675         -455.8682431  26.515  25.768   3.312  65.831
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     831.18    
 decide> The unconnected minima in the chain and their distances are:
     3        9.40     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.3396 Dev= 2.68% S= 10.70 time= 1.10
 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= 122.60
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1271.7    
 decide> The unconnected minima in the chain and their distances are:
     4        8.60     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 4_F using 19 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 665 RMS= 0.0663 Dev= 4.44% S= 22.16 time= 94.12
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  49.70

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1236 steps. Energy=    -460.6408436       time=      12.57
 Minus side of path:                    1235 steps. Energy=    -458.8646876       time=      12.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436  7.4849         -453.1559669  5.7087         -458.8646876  19.699  18.803   7.156  30.465
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1662.4    
 decide> The unconnected minima in the chain and their distances are:
     3        9.40     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 3_F using 21 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 735 RMS= 0.0732 Dev= 7.05% S= 30.72 time= 114.72
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=  41.11
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1237 steps. Energy=    -460.6408436       time=      12.58
 Minus side of path:                    1226 steps. Energy=    -458.8646876       time=      12.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436  7.4849         -453.1559669  5.7087         -458.8646876  19.700  18.805   7.156  30.466
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1907.5    
 decide> The unconnected minima in the chain and their distances are:
     4        8.60     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0585 Dev= 5.27% S= 30.06 time= 137.72
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=  52.45
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2493.5    
 decide> The unconnected minima in the chain and their distances are:
     3        9.40     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.1753 Dev= 2.08% S= 18.18 time= 139.52
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=  70.09
 isnewts> transition state is the same as number        4 energy=     -453.1559668944
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     12400.    
 decide> The unconnected minima in the chain and their distances are:
     3       23.15     5 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 5_S using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.3052 Dev= 1.62% S= 25.35 time= 9.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  65.05
 isnewts> transition state is the same as number        3 energy=     -453.9007327013
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1262 steps. Energy=    -454.0853419       time=      13.78
 Minus side of path:                    1314 steps. Energy=    -455.8682431       time=      13.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0853419 0.18461         -453.9007327  1.9675         -455.8682431  26.515  25.768   3.309  65.890
        Known (#5)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     17391.    
 decide> The unconnected minima in the chain and their distances are:
     3       20.43     6     6       20.70     5 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 6_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.0494 Dev= 0.28% S= 20.60 time= 9.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=  41.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1237 steps. Energy=    -456.5911480       time=      12.80
 Minus side of path:                    1855 steps. Energy=    -460.6408436       time=      25.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480 0.20434E-01     -456.5707140  4.0701         -460.6408436  21.738  20.430   1.618 134.762
        Known (#3)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 5_S and 6_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.2098 Dev= 2.00% S= 23.10 time= 9.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  55.26

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1284 steps. Energy=    -454.0853419       time=      13.24
 Minus side of path:                    1192 steps. Energy=    -457.2259215       time=      11.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.0853419 0.12166E-01     -454.0731761  3.1527         -457.2259215  15.305  14.839   2.327  93.701
        Known (#5)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2278.3    
 decide> The unconnected minima in the chain and their distances are:
     6       13.16     8 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 8_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3683 Dev= 1.27% S= 14.77 time= 2.40
 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= 121.33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4556.5    
 decide> The unconnected minima in the chain and their distances are:
     6       13.16     8 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 8_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0403 Dev= 9.97% S= 28.89 time= 137.39
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         75
 DNEB run yielded 2 true transition state(s) time=  71.13
 isnewts> transition state is the same as number        4 energy=     -453.1559668940
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1347 steps. Energy=    -458.8646876       time=      16.12
 Minus side of path:                    1290 steps. Energy=    -457.2259215       time=      15.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.8646876  2.9490         -455.9156857  1.3102         -457.2259215  29.279  19.940   5.341  40.819
        Known (#7)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -455.8682431  1.9675        -453.9007327 0.18461        -454.0853419  26.515  25.768   3.312  65.831
   8     -454.0853419 0.12166E-01    -454.0731761  3.1527        -457.2259215  15.305  14.839   2.327  93.701
   9     -457.2259215  1.3102        -455.9156857  2.9490        -458.8646876  29.279  19.940   5.341  40.819
   4     -458.8646876  5.7087        -453.1559669  7.4849        -460.6408436  19.699  18.803   7.156  30.465
   7     -460.6408436  4.0701        -456.5707140 0.20434E-01    -456.5911480  21.738  20.430   1.618 134.762
   1     -456.5911480  1.0846        -455.5065498 0.41632        -455.9228728   7.105   6.762   8.071  27.009
   2     -455.9228728 0.47648        -455.4463957 0.98087E-01    -455.5444822  22.925  22.022   3.278  66.509

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

 Elapsed time=                              1800.73
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            136603 time=        1008.88 %= 56.0
 OPTIM> # of energy+gradient+Hessian calls=      1401 time=         401.70 %= 22.3
