
 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> Number of atoms (or variables)  determined as    145
 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=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp32.ch.
                 Created on  5/28/12 at 10:33:27 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 CHARMM 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=    -381.7654884     RMS force=    0.8830557765E-06
 OPTIM> Final energy  =    -378.7713696     RMS force=    0.8923153024E-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      46.96383540    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.10241E+06
 decide> The unconnected minima in the chain and their distances are:
     2       46.74     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=     8
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    515 fraction=    0.990000 images=     4 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    540 steps, energy/image=    -238.4627032     RMS=17.18980978     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   47.71     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0682 Dev= 2.55% S= 57.45 time= 9.02
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=   7.78

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1112 steps. Energy=    -384.1515345       time=       3.31
 Minus side of path:                     970 steps. Energy=    -378.5010307       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1515345  7.9211         -376.2303998  2.2706         -378.5010307  38.649  35.401   2.777  52.211
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    92   93 from     0.25330E-01 to     0.26174E-01 ref=     2.1101    
 checkperc> Increasing con cutoff atoms   118  130 from     0.87422E-02 to     0.90565E-02 ref=     1.5268    
 checkperc> Increasing con cutoff atoms   131  132 from     0.14117E-01 to     0.16355E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   143  145 from     0.27224E-02 to     0.32403E-02 ref=     1.2320    
 checkperc> Increasing con cutoff atoms   144  145 from     0.78060E-02 to     0.82599E-02 ref=     2.1582    
 checkperc> Increasing con cutoff atoms    71   74 from     0.17542E-01 to     0.18261E-01 ref=     2.0013    
 checkperc> Increasing con cutoff atoms    93  106 from     0.30066E-01 to     0.33804E-01 ref=     2.4141    
 checkperc> Increasing con cutoff atoms    93  107 from     0.71568E-01 to     0.74105E-01 ref=     2.4243    
 checkperc> Increasing con cutoff atoms    93  108 from     0.13203     to     0.14301     ref=     2.5318    
 checkperc> Increasing con cutoff atoms    93  109 from     0.48386E-01 to     0.70468E-01 ref=     3.8029    
 checkperc> Increasing con cutoff atoms   105  107 from     0.65443E-02 to     0.78637E-02 ref=     1.3330    
 checkperc> Increasing con cutoff atoms   105  108 from     0.19416E-01 to     0.22249E-01 ref=     2.0050    
 checkperc> Increasing con cutoff atoms   108  109 from     0.28175E-01 to     0.31347E-01 ref=     2.1027    
 checkperc> Increasing con cutoff atoms   119  130 from     0.50223E-01 to     0.51056E-01 ref=     2.5266    
 checkperc> Increasing con cutoff atoms   122  126 from     0.11484E-01 to     0.14306E-01 ref=     2.0780    
 checkperc> Increasing con cutoff atoms   123  126 from     0.28045E-01 to     0.32260E-01 ref=     4.4005    
 checkperc> Increasing con cutoff atoms   126  127 from     0.32295E-01 to     0.45854E-01 ref=     2.6935    
 checkperc> Increasing con cutoff atoms   126  128 from     0.39896E-01 to     0.47536E-01 ref=     4.7097    
 checkperc> Increasing con cutoff atoms   126  129 from     0.42661E-01 to     0.54194E-01 ref=     4.0318    
 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=     75241.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.55     4     3       41.31     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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -333.3794304     RMS=20.08797388     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   21.68     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0609 Dev= 0.86% S= 16.72 time= 1.72
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     899 steps. Energy=    -378.5010307       time=       2.14
 Minus side of path:                    1004 steps. Energy=    -379.0114533       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.5010307 0.54517         -377.9558608  1.0556         -379.0114533  10.138   8.408   2.174  66.703
        Known (#4)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    50   51 from     0.46695E-02 to     0.51494E-02 ref=     1.2364    
 checkperc> Increasing con cutoff atoms    62   63 from     0.44813E-02 to     0.44837E-02 ref=    0.98231    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_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=    24
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    316 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    341 steps, energy/image=    -363.6799478     RMS=1.157081158     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   43.04     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0630 Dev= 3.83% S= 47.11 time= 6.71
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   7.74

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1116 steps. Energy=    -381.7654884       time=       3.22
 Minus side of path:                    1059 steps. Energy=    -386.4567933       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7654884  2.9552         -378.8102945  7.6465         -386.4567933  45.121  36.685   3.563  40.699
        Known (#1)                                              *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    80   90 from     0.26590E-01 to     0.30633E-01 ref=     2.4187    
 checkperc> Increasing con cutoff atoms    81   89 from     0.63962E-01 to     0.70978E-01 ref=     2.5454    
 checkperc> Increasing con cutoff atoms    91   94 from     0.55777E-01 to     0.59704E-01 ref=     2.4532    
 checkperc> Increasing con cutoff atoms   105  106 from     0.31820E-02 to     0.31937E-02 ref=     1.2336    
 checkperc> Increasing con cutoff atoms   109  118 from     0.40464E-01 to     0.44787E-01 ref=     3.8381    
 checkperc> Increasing con cutoff atoms   134  145 from     0.82450E-02 to     0.94490E-02 ref=     2.3771    
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     9730.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.94     5     3       19.60     6 
 

 tryconnect> Interpolation for minima 2_F and 5_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=   117
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -368.3752427     RMS=5.413078097     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   18.22     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.2237 Dev= 1.11% S= 13.01 time= 1.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.77

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     946 steps. Energy=    -378.8074464       time=       3.24
 Minus side of path:                     905 steps. Energy=    -378.7713696       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.8074464 0.14837         -378.6590787 0.11229         -378.7713696   5.414   5.317   3.287  44.107
        *NEW* (Placed in 7)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    62   63 from     0.44837E-02 to     0.45172E-02 ref=    0.98231    
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 3_U 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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -342.5159463     RMS=15.70286352     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   24.62     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.0679 Dev= 2.14% S= 20.55 time= 2.42
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     986 steps. Energy=    -385.4120429       time=       2.53
 Minus side of path:                     935 steps. Energy=    -384.1515345       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4120429  1.3563         -384.0557650 0.95769E-01     -384.1515345  10.833   9.622   2.725  53.203
        *NEW* (Placed in 8)                                     Known (#3)
 checkperc> Increasing con cutoff atoms   105  106 from     0.31937E-02 to     0.35636E-02 ref=     1.2336    
 checkperc> Increasing con cutoff atoms   122  127 from     0.11484E-02 to     0.13081E-02 ref=     1.3717    
 checkperc> Increasing con cutoff atoms   131  132 from     0.16355E-01 to     0.18199E-01 ref=     2.2436    
 checkperc> Increasing con cutoff atoms   144  145 from     0.82599E-02 to     0.86728E-02 ref=     2.1582    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     6063.7    
 decide> The unconnected minima in the chain and their distances are:
     7       10.49     5     8       16.97     6 
 

 tryconnect> Interpolation for minima 5_U 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=   130
 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=    -374.9309837     RMS=.1006246630     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   15.82     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.0331 Dev= 0.29% S= 10.53 time= 0.77
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.06

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     919 steps. Energy=    -378.8074464       time=       2.14
 Minus side of path:                     943 steps. Energy=    -379.0114533       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.8074464 0.28066E-01     -378.7793805 0.23207         -379.0114533  10.541  10.493  12.002  12.081
        Known (#7)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 8_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=   120
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -351.5095321     RMS=10.35490170     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   22.69     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.0562 Dev= 0.30% S= 17.75 time= 1.71
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   3.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     964 steps. Energy=    -386.4567933       time=       2.26
 Minus side of path:                     922 steps. Energy=    -385.4120429       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4567933  1.0884         -385.3683654 0.43677E-01     -385.4120429  17.789  17.001  12.728  11.392
        Known (#6)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -381.7654884  2.9552        -378.8102945  7.6465        -386.4567933  45.121  36.685   3.563  40.699
   7     -386.4567933  1.0884        -385.3683654 0.43677E-01    -385.4120429  17.789  17.001  12.728  11.392
   5     -385.4120429  1.3563        -384.0557650 0.95769E-01    -384.1515345  10.833   9.622   2.725  53.203
   1     -384.1515345  7.9211        -376.2303998  2.2706        -378.5010307  38.649  35.401   2.777  52.211
   2     -378.5010307 0.54517        -377.9558608  1.0556        -379.0114533  10.138   8.408   2.174  66.703
   6     -379.0114533 0.23207        -378.7793805 0.28066E-01    -378.8074464  10.541  10.493  12.002  12.081
   4     -378.8074464 0.14837        -378.6590787 0.11229        -378.7713696   5.414   5.317   3.287  44.107

 Number of TS in the path       =      7
 Number of cycles               =      4

 Elapsed time=                                95.84
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             38722 time=          50.51 %= 52.7
 OPTIM> # of energy+gradient+Hessian calls=       316 time=           1.34 %=  1.4
