
 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 12:00:09
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -530.9459589     RMS force=    0.8973986442E-06
 OPTIM> Final energy  =    -529.7362614     RMS force=    0.9150036497E-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=     2088.2    
 decide> The unconnected minima in the chain and their distances are:
     2       12.78     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.3627 Dev= 1.06% S= 21.40 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     606 steps. Energy=    -533.5208043       time=       1.50
 Minus side of path:                     573 steps. Energy=    -528.7230527       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5208043  4.8924         -528.6284083 0.94644E-01     -528.7230527   8.042   7.823  12.306   8.695
        *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=     2001.6    
 decide> The unconnected minima in the chain and their distances are:
     2        5.08     4     4       12.32     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1964 Dev= 0.69% S= 5.26 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.46

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     607 steps. Energy=    -533.5208043       time=       1.55
 Minus side of path:                     578 steps. Energy=    -529.7362614       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5208043  4.7581         -528.7626965 0.97356         -529.7362614  11.812  10.005  11.388   9.396
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.7335 Dev= 1.29% S= 19.43 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.95

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     667 steps. Energy=    -533.5985207       time=       1.77
 Minus side of path:                     717 steps. Energy=    -532.1977889       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5985207  2.2891         -531.3093915 0.88840         -532.1977889  10.376   8.521   3.475  30.787
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2020.6    
 decide> The unconnected minima in the chain and their distances are:
     3       12.64     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.8480 Dev= 0.70% S= 20.67 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        208
 DNEB run yielded 1 true transition state(s) time=  20.36

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     598 steps. Energy=    -530.8330561       time=       1.47
 Minus side of path:                     973 steps. Energy=    -534.0997147       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8330561 0.19464E-02     -530.8311097  3.2686         -534.0997147  14.446  13.472   2.732  39.166
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3741.8    
 decide> The unconnected minima in the chain and their distances are:
     4       12.32     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.3067 Dev= 5.17% S= 25.73 time= 37.58
 Following    3 images are candidates for TS:    6   13   22  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         44
 DNEB run yielded 3 true transition state(s) time=  14.65

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     630 steps. Energy=    -531.4466099       time=       1.57
 Minus side of path:                     600 steps. Energy=    -530.9459589       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4466099  7.0624         -524.3842169  6.5617         -530.9459589  10.436   7.011  15.041   7.114
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     770 steps. Energy=    -529.9600513       time=       1.97
 Minus side of path:                     631 steps. Energy=    -530.3931246       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9600513  3.5103         -526.4497016  3.9434         -530.3931246  21.809  10.725  14.877   7.192
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     623 steps. Energy=    -530.2362800       time=       1.55
 Minus side of path:                     598 steps. Energy=    -532.0180993       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2362800 0.33389         -529.9023944  2.1157         -532.0180993   5.358   4.752  16.632   6.433
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1473.0    
 decide> The unconnected minima in the chain and their distances are:
     4       11.38     9 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 9_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8401 Dev= 0.82% S= 16.97 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.28

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     655 steps. Energy=    -533.5080180       time=       1.63
 Minus side of path:                     614 steps. Energy=    -533.2702722       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5080180  4.1225         -529.3855559  3.8847         -533.2702722  13.555   6.775  19.464   5.497
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1590.3    
 decide> The unconnected minima in the chain and their distances are:
     3       11.67     9 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 9_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 5.5622 Dev= 1.01% S= 17.35 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.62

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     774 steps. Energy=    -533.2702722       time=       1.98
 Minus side of path:                     631 steps. Energy=    -533.5208043       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2702722  4.1100         -529.1602369  4.3606         -533.5208043  22.975  10.664  15.141   7.067
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     297.88    
 decide> The unconnected minima in the chain and their distances are:
     3        3.67    16    17        6.29     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2788 Dev= 1.65% S= 4.31 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.29

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     695 steps. Energy=    -533.2702722       time=       1.75
 Minus side of path:                     592 steps. Energy=    -531.4065157       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2702722  1.9058         -531.3644550 0.42061E-01     -531.4065157  14.505  13.878   5.633  18.996
        Known (#16)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5089 Dev= 0.21% S= 7.24 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.64

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     703 steps. Energy=    -535.4392141       time=       1.78
 Minus side of path:                     611 steps. Energy=    -533.5208043       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4392141  6.5899         -528.8492702  4.6715         -533.5208043  10.422   6.670  16.678   6.416
        *NEW* (Placed in 19)                                    Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     501.42    
 decide> The unconnected minima in the chain and their distances are:
     3        3.67    16    19        7.38     9 
 

 tryconnect> 280-iteration DNEB run for minima 3_F and 16_U using 8 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.1297 Dev= 0.84% S= 5.17 time= 4.55
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.12

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     592 steps. Energy=    -533.2702722       time=       1.46
 Minus side of path:                     598 steps. Energy=    -533.5208043       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2702722  8.2062         -525.0640565  8.4567         -533.5208043   4.044   3.669  31.891   3.355
        Known (#16)                                             Known (#3)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4293 Dev= 0.24% S= 7.70 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.87

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     639 steps. Energy=    -535.4392141       time=       1.60
 Minus side of path:                     555 steps. Energy=    -531.4466099       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4392141  4.1199         -531.3192824 0.12733         -531.4466099   8.028   7.385   8.222  13.015
        Known (#19)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -530.9459589  6.5617        -524.3842169  7.0624        -531.4466099  10.436   7.011  15.041   7.114
  13     -531.4466099 0.12733        -531.3192824  4.1199        -535.4392141   8.028   7.385   8.222  13.015
  11     -535.4392141  6.5899        -528.8492702  4.6715        -533.5208043  10.422   6.670  16.678   6.416
   9     -533.5208043  4.3606        -529.1602369  4.1100        -533.2702722  22.975  10.664  15.141   7.067
  12     -533.2702722  8.2062        -525.0640565  8.4567        -533.5208043   4.044   3.669  31.891   3.355
   2     -533.5208043  4.7581        -528.7626965 0.97356        -529.7362614  11.812  10.005  11.388   9.396

 Number of TS in the path       =      6
 Number of cycles               =      8

 Elapsed time=                               174.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             49639 time=          99.33 %= 57.0
 OPTIM> # of energy+gradient+Hessian calls=       760 time=          41.58 %= 23.9
