
 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 05/28/2012 at 09:26:53
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -535.9316887     RMS force=    0.9740509990E-06
 OPTIM> Final energy  =    -535.3371519     RMS force=    0.9031896628E-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      104.2968940    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2171.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.85     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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    444 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    469 steps, energy/image=    -519.8624198     RMS=1.056384184     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   18.96     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.1570 Dev= 1.42% S= 20.12 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     587 steps. Energy=    -535.9316887       time=       1.41
 Minus side of path:                     618 steps. Energy=    -535.3371519       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9316887  4.8503         -531.0814097  4.2557         -535.3371519   9.471   8.189  15.776   6.782
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1005.2    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     3 
 

 checkpair> Energies of the minima in the pair     2    3 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    514 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    539 steps, energy/image=    -485.8923825     RMS=7.533739991     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   16.80     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.3455 Dev= 1.62% S= 17.32 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.42

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     698 steps. Energy=    -535.3371519       time=       1.85
 Minus side of path:                     674 steps. Energy=    -533.1986967       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3371519  5.3819         -529.9552944  3.2434         -533.1986967  18.600  10.793  11.936   8.964
        Known (#3)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    10   12 from     0.32567E-02 to     0.33061E-02 ref=     1.4713    
 checkperc> Increasing con cutoff atoms    12   17 from     0.27827E-01 to     0.30996E-01 ref=     2.5746    
 checkperc> Increasing con cutoff atoms    93  102 from     0.50576E-02 to     0.55846E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    98  102 from     0.61732E-02 to     0.73262E-02 ref=     2.1608    
 checkperc> Increasing con cutoff atoms    99  102 from     0.18986E-01 to     0.22945E-01 ref=     2.6446    
 checkperc> Increasing con cutoff atoms   102  103 from     0.51461E-02 to     0.70436E-02 ref=     2.1639    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     92.670    
 decide> The unconnected minima in the chain and their distances are:
     2        4.52     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -527.1345579     RMS=.9132539022     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   12.63     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 108 RMS= 7.2145 Dev= 15.59% S= 20.91 time= 0.66
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     625 steps. Energy=    -533.0995453       time=       1.54
 Minus side of path:                     673 steps. Energy=    -534.0503552       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0995453 0.11052         -532.9890286  1.0613         -534.0503552  13.666  12.892   2.210  48.417
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    93  100 from     0.19182E-01 to     0.19500E-01 ref=     4.6454    
 checkperc> Increasing con cutoff atoms    96   99 from     0.10130E-01 to     0.10649E-01 ref=     2.4053    
 checkperc> Increasing con cutoff atoms    97   99 from     0.18898E-01 to     0.20939E-01 ref=     2.6439    
 checkperc> Increasing con cutoff atoms    98  101 from     0.16782E-02 to     0.17261E-02 ref=     1.4120    
 checkperc> Increasing con cutoff atoms    98  102 from     0.73262E-02 to     0.78597E-02 ref=     2.1608    
 checkperc> Increasing con cutoff atoms    99  100 from     0.16816E-02 to     0.19732E-02 ref=    0.97452    
 checkperc> Increasing con cutoff atoms    99  101 from     0.96844E-02 to     0.10510E-01 ref=     2.4050    
 checkperc> Increasing con cutoff atoms    99  102 from     0.22945E-01 to     0.24398E-01 ref=     2.6446    
 checkperc> Increasing con cutoff atoms    17   21 from     0.73918E-02 to     0.73969E-02 ref=     2.0308    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     141.77    
 decide> The unconnected minima in the chain and their distances are:
     2        3.63     5     5        4.54     4 
 

 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -528.4629643     RMS=1.357786887     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   11.94     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 3.1311 Dev= 16.13% S= 8.73 time= 0.65
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time=  18.09

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     749 steps. Energy=    -535.3371519       time=       1.88
 Minus side of path:                     666 steps. Energy=    -533.4551798       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3371519  1.9472         -533.3899997 0.65180E-01     -533.4551798  24.420  23.806   2.121  50.441
        Known (#2)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    54   56 from     0.12220E-01 to     0.12227E-01 ref=     3.1364    
 Unconnected minimum 7 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     678 steps. Energy=    -535.3371519       time=       1.67
 Minus side of path:                     632 steps. Energy=    -534.6099539       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3371519  1.1536         -534.1835543 0.42640         -534.6099539  17.856  17.318   1.951  54.844
        Known (#2)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    18   21 from     0.63474E-02 to     0.67249E-02 ref=     3.1178    
 checkperc> Increasing con cutoff atoms    59   65 from     0.32182E-01 to     0.33243E-01 ref=     2.5481    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 4_S 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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -527.7985421     RMS=.5666582307E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   5.221     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2645 Dev= 1.08% S= 4.65 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     636 steps. Energy=    -533.0995453       time=       1.59
 Minus side of path:                     642 steps. Energy=    -533.1986967       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0995453 0.13870E-01     -533.0856751 0.11302         -533.1986967   4.672   4.538  16.698   6.408
        Known (#5)                                              Known (#4)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     96.146    
 decide> The unconnected minima in the chain and their distances are:
     2        3.63     5 
 

 tryconnect> Interpolation for minima 2_F and 5_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -518.2794271     RMS=2.019024171     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   14.95     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 805 RMS= 0.2668 Dev= 6.12% S= 7.33 time= 37.75
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     668 steps. Energy=    -535.3371519       time=       1.67
 Minus side of path:                     752 steps. Energy=    -534.0503552       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3371519  9.9957         -525.3414056  8.7089         -534.0503552  14.472  11.300   2.697  39.671
        Known (#2)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -535.9316887  4.8503        -531.0814097  4.2557        -535.3371519   9.471   8.189  15.776   6.782
   2     -535.3371519  5.3819        -529.9552944  3.2434        -533.1986967  18.600  10.793  11.936   8.964
   6     -533.1986967 0.11302        -533.0856751 0.13870E-01    -533.0995453   4.672   4.538  16.698   6.408
   3     -533.0995453 0.11052        -532.9890286  1.0613        -534.0503552  13.666  12.892   2.210  48.417
   7     -534.0503552  8.7089        -525.3414056  9.9957        -535.3371519  14.472  11.300   2.697  39.671

 Number of TS in the path       =      5
 Number of cycles               =      5

 Elapsed time=                               107.75
 OPTIM> # of energy calls=                         12 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             36288 time=          72.41 %= 67.2
 OPTIM> # of energy+gradient+Hessian calls=       333 time=          18.13 %= 16.8
