
 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 10:51:04
  [-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=    -533.5989010     RMS force=    0.9218093822E-06
 OPTIM> Final energy  =    -530.5852566     RMS force=    0.9815690227E-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=     3567.7    
 decide> The unconnected minima in the chain and their distances are:
     2       15.28     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 1.0220 Dev= 1.24% S= 20.55 time= 1.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   8.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     592 steps. Energy=    -532.8647004       time=       1.50
 Minus side of path:                     543 steps. Energy=    -530.3647040       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8647004  2.7714         -530.0932534 0.27145         -530.3647040   8.772   8.161   2.381  44.933
        *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=     3671.5    
 decide> The unconnected minima in the chain and their distances are:
     2       13.11     3     3       11.24     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1644 Dev= 0.35% S= 14.38 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  12.35

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     565 steps. Energy=    -531.0960020       time=       1.40
 Minus side of path:                     607 steps. Energy=    -531.0522371       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.0960020 0.59801         -530.4979889 0.55425         -531.0522371  10.568  10.149   3.040  35.197
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 3.2129 Dev= 5.44% S= 16.86 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.15

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     585 steps. Energy=    -533.4345408       time=       1.42
 Minus side of path:                     545 steps. Energy=    -532.9757934       time=       1.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4345408 0.47467         -532.9598722 0.15921E-01     -532.9757934   2.926   2.827  12.009   8.910
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3860.0    
 decide> The unconnected minima in the chain and their distances are:
     2       15.62     8     7        3.67     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 1.1174 Dev= 1.01% S= 21.12 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  10.60

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     573 steps. Energy=    -533.1273492       time=       1.39
 Minus side of path:                     567 steps. Energy=    -532.7471207       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1273492 0.76609         -532.3612608 0.38586         -532.7471207   5.992   5.738   6.961  15.371
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6727 Dev= 0.39% S= 4.36 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     562 steps. Energy=    -533.4345408       time=       1.36
 Minus side of path:                     706 steps. Energy=    -536.0348158       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4345408 0.92109E-01     -533.3424317  2.6924         -536.0348158   6.522   6.095  10.790   9.916
        Known (#7)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     3845.7    
 decide> The unconnected minima in the chain and their distances are:
     2       13.77     9     9       10.54     7     8        3.99     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.9078 Dev= 0.67% S= 15.93 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.70

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     636 steps. Energy=    -530.5852566       time=       1.57
 Minus side of path:                     664 steps. Energy=    -533.4986140       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5852566  1.7057         -528.8795145  4.6191         -533.4986140  14.925  12.109   2.964  36.096
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.3471 Dev= 2.25% S= 16.08 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=  11.15

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     648 steps. Energy=    -535.2658200       time=       1.60
 Minus side of path:                     660 steps. Energy=    -535.2622483       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2658200  2.7220         -532.5438554  2.7184         -535.2622483  16.407  10.164  15.452   6.925
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5638 Dev= 0.02% S= 4.68 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.67

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     725 steps. Energy=    -533.5989010       time=       1.83
 Minus side of path:                     696 steps. Energy=    -535.3832044       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5989010 0.92368         -532.6752211  2.7080         -535.3832044   8.495   7.208   6.133  17.446
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1210.2    
 decide> The unconnected minima in the chain and their distances are:
    12       10.66     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.1277 Dev= 2.68% S= 16.05 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.83

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     581 steps. Energy=    -533.5989010       time=       1.41
 Minus side of path:                     558 steps. Energy=    -533.4986140       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5989010 0.24513         -533.3537749 0.14484         -533.4986140   4.086   3.942  10.446  10.243
        Known (#1)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     974.47    
 decide> The unconnected minima in the chain and their distances are:
    12        9.91    16 
 

 checkpair> Energies of the minima in the pair    12   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 12_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.3969 Dev= 3.82% S= 14.44 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        172
 DNEB run yielded 1 true transition state(s) time=  17.33

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     754 steps. Energy=    -533.4986140       time=       1.97
 Minus side of path:                     523 steps. Energy=    -533.1260050       time=       1.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140 0.37660         -533.1220109 0.39942E-02     -533.1260050   5.783   5.634  10.479  10.211
        Known (#12)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1268.1    
 decide> The unconnected minima in the chain and their distances are:
    12        4.25     9     9       10.60    16 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3630 Dev= 0.22% S= 4.89 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   8.20

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     569 steps. Energy=    -532.5018227       time=       1.38
 Minus side of path:                     703 steps. Energy=    -533.1273492       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5018227 0.72016         -531.7816641  1.3457         -533.1273492  13.008  11.892   6.105  17.527
        *NEW* (Placed in 18)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_U and 16_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.8646 Dev= 3.56% S= 15.52 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     670 steps. Energy=    -533.1273492       time=       1.73
 Minus side of path:                     676 steps. Energy=    -533.4986140       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1273492  4.8481         -528.2792499  5.2194         -533.4986140  19.460  10.741  12.599   8.493
        Known (#9)                                              Known (#16)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     103.45    
 decide> The unconnected minima in the chain and their distances are:
    12        4.26     3     3        2.98     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8231 Dev= 0.16% S= 4.91 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.61

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     537 steps. Energy=    -532.8647004       time=       1.30
 Minus side of path:                     560 steps. Energy=    -533.1273492       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.8647004 0.68529E-01     -532.7961717 0.33118         -533.1273492   3.180   2.976  11.332   9.442
        Known (#3)                                              Known (#9)
 Unconnected minimum 3 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        2 minima        9       3 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     153.68    
 decide> The unconnected minima in the chain and their distances are:
    12        4.25     9 
 

 tryconnect> 315-iteration DNEB run for minima 9_S and 12_F using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 315 RMS= 0.1041 Dev= 2.38% S= 5.79 time= 5.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.97

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     597 steps. Energy=    -533.4986140       time=       1.47
 Minus side of path:                     554 steps. Energy=    -533.1273492       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  8.6684         -524.8302396  8.2971         -533.1273492   4.581   4.252  23.815   4.493
        Known (#12)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -533.5989010 0.24513        -533.3537749 0.14484        -533.4986140   4.086   3.942  10.446  10.243
  12     -533.4986140  5.2194        -528.2792499  4.8481        -533.1273492  19.460  10.741  12.599   8.493
  14     -533.1273492  8.2971        -524.8302396  8.6684        -533.4986140   4.581   4.252  23.815   4.493
   6     -533.4986140  4.6191        -528.8795145  1.7057        -530.5852566  14.925  12.109   2.964  36.096

 Number of TS in the path       =      4
 Number of cycles               =      9

 Elapsed time=                               166.41
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             35437 time=          71.22 %= 42.8
 OPTIM> # of energy+gradient+Hessian calls=      1056 time=          56.75 %= 34.1
