
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 11:00:34
  [-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=    -534.4494624     RMS force=    0.8973323401E-06
 OPTIM> Final energy  =    -531.3543727     RMS force=    0.9592375835E-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=     3030.1    
 decide> The unconnected minima in the chain and their distances are:
     2       14.47     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.7008 Dev= 1.19% S= 19.94 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     595 steps. Energy=    -530.0450775       time=       1.47
 Minus side of path:                     656 steps. Energy=    -531.0438462       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0450775  7.0201         -523.0249378  8.0189         -531.0438462   9.473   7.870  12.401   8.628
        *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      3 steps with      2 missing connections, weight=     2337.7    
 decide> The unconnected minima in the chain and their distances are:
     2        5.92     4     3       12.87     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5774 Dev= 1.53% S= 7.62 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.93

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     602 steps. Energy=    -531.3681860       time=       1.49
 Minus side of path:                     613 steps. Energy=    -527.9629777       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860  7.5183         -523.8498399  4.1131         -527.9629777   6.869   5.413  20.749   5.157
        *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      9.523809524    
 Double-ended search iterations= 105 RMS= 1.7956 Dev= 0.91% S= 17.63 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.17

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     685 steps. Energy=    -533.1255202       time=       1.74
 Minus side of path:                     846 steps. Energy=    -531.9377628       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1255202  10.105         -523.0207521  8.9170         -531.9377628  22.821  14.598   2.430  44.030
        *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=     2751.3    
 decide> The unconnected minima in the chain and their distances are:
     2        1.20     5     6       14.01     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0226 Dev= 0.01% S= 1.20 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.74

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     561 steps. Energy=    -531.3681860       time=       1.37
 Minus side of path:                     530 steps. Energy=    -531.3543727       time=       1.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3681860 0.15593E-01     -531.3525931 0.17796E-02     -531.3543727   1.201   1.201   7.182  14.899
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 6_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.7220 Dev= 0.87% S= 19.43 time= 1.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     725 steps. Energy=    -533.1255202       time=       1.86
 Minus side of path:                     630 steps. Energy=    -534.0047048       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1255202  1.3244         -531.8011065  2.2036         -534.0047048  10.944   8.630   2.372  45.118
        Known (#7)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     2482.4    
 decide> The unconnected minima in the chain and their distances are:
     6        4.27     4     3       10.51     9     9       10.75     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2967 Dev= 0.65% S= 4.79 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     604 steps. Energy=    -527.9629777       time=       1.49
 Minus side of path:                     638 steps. Energy=    -531.2702203       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.9629777 0.33008         -527.6328969  3.6373         -531.2702203   7.009   6.346  12.709   8.419
        Known (#6)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7476 Dev= 0.63% S= 11.70 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.69

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     645 steps. Energy=    -530.4457632       time=       1.61
 Minus side of path:                     670 steps. Energy=    -534.0047049       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4457632  5.3792         -525.0665559  8.9381         -534.0047049  16.364  10.311   5.270  20.302
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 2.2303 Dev= 0.44% S= 15.42 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.74

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     652 steps. Energy=    -534.0047048       time=       1.63
 Minus side of path:                     691 steps. Energy=    -534.4494624       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0047048  3.5504         -530.4543364  3.9951         -534.4494624  21.704  10.863  12.918   8.283
        Known (#9)                                              Known (#1)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     183.53    
 decide> The unconnected minima in the chain and their distances are:
     6        4.27     4     3        3.01    11 
 

 tryconnect> 315-iteration DNEB run for minima 4_U and 6_F using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 315 RMS= 0.0527 Dev= 7.81% S= 7.18 time= 5.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     610 steps. Energy=    -529.5980315       time=       1.51
 Minus side of path:                     628 steps. Energy=    -531.2702203       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5980315 0.40091         -529.1971256  2.0731         -531.2702203   4.495   4.228  20.487   5.223
        *NEW* (Placed in 12)                                    Known (#10)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2629 Dev= 1.45% S= 3.70 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.36

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1195 steps. Energy=    -533.7742487       time=       3.67
 Minus side of path:                     581 steps. Energy=    -530.4457632       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7742487  4.8073         -528.9669030  1.4789         -530.4457632  22.999  19.756   3.241  33.019
        *NEW* (Placed in 13)                                    Known (#11)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     197.66    
 decide> The unconnected minima in the chain and their distances are:
    12        5.23     4     3        3.01    11 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1060 Dev= 0.08% S= 5.29 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.42

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     571 steps. Energy=    -529.5980315       time=       1.41
 Minus side of path:                     599 steps. Energy=    -531.0438462       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.5980315 0.14635         -529.4516771  1.5922         -531.0438462   5.365   5.230  12.296   8.702
        Known (#12)                                             Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 3_F and 11_S using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.1060 Dev= 1.85% S= 4.81 time= 2.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.43

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     589 steps. Energy=    -530.0327157       time=       1.45
 Minus side of path:                     608 steps. Energy=    -530.4457632       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0327157  8.8519         -521.1807953  9.2650         -530.4457632   6.107   2.744  18.083   5.917
        *NEW* (Placed in 14)                                    Known (#11)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1.5747    
 decide> The unconnected minima in the chain and their distances are:
     3        1.16    14 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0059 Dev= 0.00% S= 1.16 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.83

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     561 steps. Energy=    -530.0450775       time=       1.37
 Minus side of path:                     534 steps. Energy=    -530.0327157       time=       1.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0450775 0.14833E-01     -530.0302446 0.24711E-02     -530.0327157   1.164   1.163   7.173  14.917
        Known (#3)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -534.4494624  3.9951        -530.4543364  3.5504        -534.0047048  21.704  10.863  12.918   8.283
   7     -534.0047048  8.9381        -525.0665559  5.3792        -530.4457632  16.364  10.311   5.270  20.302
  12     -530.4457632  9.2650        -521.1807953  8.8519        -530.0327157   6.107   2.744  18.083   5.917
  13     -530.0327157 0.24711E-02    -530.0302446 0.14833E-01    -530.0450775   1.164   1.163   7.173  14.917
   1     -530.0450775  7.0201        -523.0249378  8.0189        -531.0438462   9.473   7.870  12.401   8.628
  11     -531.0438462  1.5922        -529.4516771 0.14635        -529.5980315   5.365   5.230  12.296   8.702
   9     -529.5980315 0.40091        -529.1971256  2.0731        -531.2702203   4.495   4.228  20.487   5.223
   6     -531.2702203  3.6373        -527.6328969 0.33008        -527.9629777   7.009   6.346  12.709   8.419
   2     -527.9629777  4.1131        -523.8498399  7.5183        -531.3681860   6.869   5.413  20.749   5.157
   4     -531.3681860 0.15593E-01    -531.3525931 0.17796E-02    -531.3543727   1.201   1.201   7.182  14.899

 Number of TS in the path       =     10
 Number of cycles               =      7

 Elapsed time=                               108.10
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             32155 time=          64.60 %= 59.8
 OPTIM> # of energy+gradient+Hessian calls=       399 time=          21.66 %= 20.0
