
 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 05/27/2012 at 22:14:15
  [-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> Constraint potential parameters read from file congeom.dat
 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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=    -528.4878495     RMS force=    0.7909787521E-06
 OPTIM> Final energy  =    -531.1339872     RMS force=    0.9407065881E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      16.28770290    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3711.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.47     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     73 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     98 steps, energy/image=    -522.3479521     RMS=.5894777046     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   17.74     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1259 Dev= 0.93% S= 16.59 time= 1.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   9.13

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     860 steps. Energy=    -534.4264545       time=       2.35
 Minus side of path:                     612 steps. Energy=    -528.4418681       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4264545  5.9988         -528.4276047 0.14263E-01     -528.4418681  12.582  12.040   3.292  32.505
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     6    8 from     0.77735E-02 to     0.79012E-02 ref=     2.1375    
 checkperc> Increasing con cutoff atoms     9   11 from     0.58892E-02 to     0.61433E-02 ref=     3.1394    
 checkperc> Increasing con cutoff atoms    10   15 from     0.91090E-01 to     0.11266     ref=     2.6461    
 checkperc> Increasing con cutoff atoms    13   27 from     0.11199     to     0.13493     ref=     4.4245    
 checkperc> Increasing con cutoff atoms    16   22 from     0.84895E-01 to     0.11386     ref=     2.8110    
 checkperc> Increasing con cutoff atoms    17   22 from     0.11683     to     0.12687     ref=     3.0869    
 checkperc> Increasing con cutoff atoms    36   41 from     0.10827     to     0.11213     ref=     2.7109    
 checkperc> Increasing con cutoff atoms    60   61 from     0.13049E-01 to     0.13389E-01 ref=     1.7589    
 checkperc> Increasing con cutoff atoms    88  106 from     0.19578E-01 to     0.19703E-01 ref=     2.4212    
 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=     2969.9    
 decide> The unconnected minima in the chain and their distances are:
     2       14.34     4     4        2.21     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -476.6043823     RMS=24.17014111     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   21.88     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.1353 Dev= 3.77% S= 15.40 time= 2.57
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.50
 isnewts> transition state is the same as number        1 energy=     -528.4276046547
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     614 steps. Energy=    -528.4418681       time=       1.52
 Minus side of path:                     864 steps. Energy=    -534.4264545       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4418681 0.14263E-01     -528.4276047  5.9988         -534.4264545  12.580  12.039   3.302  32.404
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -523.0881214     RMS=.9901881323E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   3.302     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0400 Dev= 0.80% S= 2.22 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.77

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     631 steps. Energy=    -528.4878495       time=       1.55
 Minus side of path:                     616 steps. Energy=    -528.4418681       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4878495 0.97113E-01     -528.3907370 0.51131E-01     -528.4418681   2.285   2.214   5.289  20.231
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4798.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.85     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -522.0097036     RMS=1.133398919     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   19.22     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.1366 Dev= 1.24% S= 17.73 time= 1.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   9.33

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     599 steps. Energy=    -533.2932621       time=       1.46
 Minus side of path:                     713 steps. Energy=    -534.4264545       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2932621 0.46936E-01     -533.2463264  1.1801         -534.4264545   7.097   6.273   6.972  15.346
        *NEW* (Placed in 5)                                     Known (#3)
 checkperc> Increasing con cutoff atoms     5    6 from     0.69247E-03 to     0.72829E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms     6    8 from     0.79012E-02 to     0.80655E-02 ref=     2.1375    
 checkperc> Increasing con cutoff atoms     9   11 from     0.61433E-02 to     0.63455E-02 ref=     3.1394    
 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=     3444.7    
 decide> The unconnected minima in the chain and their distances are:
     2       15.09     5 
 

 tryconnect> Interpolation for minima 2_F and 5_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     75 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -523.9223687     RMS=2.826610085     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   17.21     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1301 Dev= 1.18% S= 15.86 time= 1.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.89

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     653 steps. Energy=    -531.7217860       time=       1.65
 Minus side of path:                     729 steps. Energy=    -533.2932621       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7217860 0.36287         -531.3589207  1.9343         -533.2932621  15.071  13.326   4.819  22.205
        *NEW* (Placed in 6)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    46   47 from     0.94403E-02 to     0.97153E-02 ref=     1.7558    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     164.33    
 decide> The unconnected minima in the chain and their distances are:
     2        5.47     6 
 

 tryconnect> Interpolation for minima 2_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -524.5843622     RMS=1.876827759     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   13.15     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.1239 Dev= 0.09% S= 5.52 time= 0.65
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.00

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     623 steps. Energy=    -531.1339872       time=       1.59
 Minus side of path:                     667 steps. Energy=    -531.7254312       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1339872 0.10546         -531.0285241 0.69691         -531.7254312   5.809   5.513   4.792  22.329
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.33134    
 decide> The unconnected minima in the chain and their distances are:
     7        0.69     6 
 

 tryconnect> Interpolation for minima 6_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   107
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -526.3987989     RMS=.1015663567     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=  0.9777     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0069 Dev= 0.19% S= 0.69 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.23

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     595 steps. Energy=    -531.7254312       time=       1.49
 Minus side of path:                     601 steps. Energy=    -531.7217860       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7254312 0.47982E-02     -531.7206330 0.11530E-02     -531.7217860   0.694   0.691  10.398  10.290
        Known (#7)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -528.4878495 0.97113E-01    -528.3907370 0.51131E-01    -528.4418681   2.285   2.214   5.289  20.231
   1     -528.4418681 0.14263E-01    -528.4276047  5.9988        -534.4264545  12.582  12.040   3.292  32.505
   4     -534.4264545  1.1801        -533.2463264 0.46936E-01    -533.2932621   7.097   6.273   6.972  15.346
   5     -533.2932621  1.9343        -531.3589207 0.36287        -531.7217860  15.071  13.326   4.819  22.205
   7     -531.7217860 0.11530E-02    -531.7206330 0.47982E-02    -531.7254312   0.694   0.691  10.398  10.290
   6     -531.7254312 0.69691        -531.0285241 0.10546        -531.1339872   5.809   5.513   4.792  22.329

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

 Elapsed time=                                75.65
 OPTIM> # of energy calls=                         14 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             19448 time=          39.01 %= 51.6
 OPTIM> # of energy+gradient+Hessian calls=       351 time=          19.62 %= 25.9
