
 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 05/27/2012 at 17:42:08
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 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=    25
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>  654 Cartesian coordinates will be optimised for  218 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:         0.05000       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=    -450.9286588     RMS force=    0.9656185508E-06
 OPTIM> Final energy  =    -452.7690694     RMS force=    0.9524025752E-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      50.48166092    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     97237.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.93     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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    381 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    406 steps, energy/image=    -293.3740771     RMS=10.51520225     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   49.06     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0487 Dev= 3.91% S= 51.83 time= 51.67
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=  36.91

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1296 steps. Energy=    -452.6056178       time=      16.82
 Minus side of path:                    1291 steps. Energy=    -451.8110362       time=      17.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6056178  1.8791         -450.7265611  1.0845         -451.8110362  17.401  15.064   1.797 121.326
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   142  148 from     0.12613E-01 to     0.14605E-01 ref=     4.1897    
 checkperc> Increasing con cutoff atoms   143  148 from     0.18844E-01 to     0.20532E-01 ref=     5.0723    
 checkperc> Increasing con cutoff atoms   144  148 from     0.13175E-01 to     0.14640E-01 ref=     2.8838    
 checkperc> Increasing con cutoff atoms   146  148 from     0.41210E-02 to     0.46252E-02 ref=     2.1576    
 checkperc> Increasing con cutoff atoms   206  213 from     0.84891E-01 to     0.98238E-01 ref=     2.7783    
 checkperc> Increasing con cutoff atoms   210  214 from     0.51179E-01 to     0.62589E-01 ref=     2.4089    
 checkperc> Increasing con cutoff atoms   213  214 from     0.94620E-02 to     0.11281E-01 ref=     1.6328    
 checkperc> Increasing con cutoff atoms    76   81 from     0.79801E-01 to     0.90117E-01 ref=     2.7041    
 checkperc> Increasing con cutoff atoms    79   83 from     0.79278E-01 to     0.82167E-01 ref=     2.7519    
 checkperc> Increasing con cutoff atoms    79   86 from     0.64621E-01 to     0.82440E-01 ref=     4.1339    
 checkperc> Increasing con cutoff atoms    81   82 from     0.73935E-02 to     0.92801E-02 ref=     1.7649    
 checkperc> Increasing con cutoff atoms    82   89 from     0.99952E-01 to     0.10963     ref=     2.6834    
 checkperc> Increasing con cutoff atoms    95   97 from     0.13673E-02 to     0.13990E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   136  160 from     0.33340E-01 to     0.37487E-01 ref=     3.8890    
 checkperc> Increasing con cutoff atoms   138  141 from     0.78645E-02 to     0.90253E-02 ref=     1.5051    
 checkperc> Increasing con cutoff atoms   138  146 from     0.22738E-01 to     0.26230E-01 ref=     3.8263    
 checkperc> Increasing con cutoff atoms   138  147 from     0.34694E-01 to     0.39107E-01 ref=     5.1207    
 checkperc> Increasing con cutoff atoms   138  148 from     0.26817E-01 to     0.33485E-01 ref=     5.9820    
 checkperc> Increasing con cutoff atoms   138  156 from     0.62511E-01 to     0.66866E-01 ref=     2.5680    
 checkperc> Increasing con cutoff atoms   141  146 from     0.67115E-02 to     0.86901E-02 ref=     2.3491    
 checkperc> Increasing con cutoff atoms   141  147 from     0.10596E-01 to     0.13464E-01 ref=     3.6933    
 checkperc> Increasing con cutoff atoms   141  148 from     0.96140E-02 to     0.14596E-01 ref=     4.5016    
 checkperc> Increasing con cutoff atoms   141  149 from     0.17151E-01 to     0.19093E-01 ref=     4.3018    
 checkperc> Increasing con cutoff atoms   141  150 from     0.16778E-01 to     0.19327E-01 ref=     5.3821    
 checkperc> Increasing con cutoff atoms   141  151 from     0.18391E-01 to     0.18635E-01 ref=     3.8988    
 checkperc> Increasing con cutoff atoms   141  155 from     0.80300E-02 to     0.84774E-02 ref=     1.4692    
 checkperc> Increasing con cutoff atoms   146  147 from     0.12804E-02 to     0.21466E-02 ref=     1.4028    
 checkperc> Increasing con cutoff atoms   146  148 from     0.46252E-02 to     0.68407E-02 ref=     2.1576    
 checkperc> Increasing con cutoff atoms   146  155 from     0.27297E-02 to     0.31087E-02 ref=     1.4290    
 checkperc> Increasing con cutoff atoms   147  155 from     0.80554E-02 to     0.95087E-02 ref=     2.4848    
 checkperc> Increasing con cutoff atoms   148  155 from     0.87801E-02 to     0.11625E-01 ref=     3.4560    
 checkperc> Increasing con cutoff atoms   149  155 from     0.11518E-01 to     0.12606E-01 ref=     2.8616    
 checkperc> Increasing con cutoff atoms   150  155 from     0.11563E-01 to     0.13013E-01 ref=     3.9442    
 checkperc> Increasing con cutoff atoms   151  155 from     0.74604E-02 to     0.75061E-02 ref=     2.4630    
 checkperc> Increasing con cutoff atoms   196  200 from     0.28583E-01 to     0.30145E-01 ref=     2.4779    
 checkperc> Increasing con cutoff atoms   203  206 from     0.28485E-02 to     0.41098E-02 ref=     1.5368    
 checkperc> Increasing con cutoff atoms   209  211 from     0.87249E-03 to     0.10254E-02 ref=     1.0943    
 checkperc> Increasing con cutoff atoms   209  213 from     0.11992E-01 to     0.22715E-01 ref=     2.0921    
 checkperc> Increasing con cutoff atoms   210  212 from     0.11101E-01 to     0.12017E-01 ref=     2.1293    
 checkperc> Increasing con cutoff atoms   210  213 from     0.11278E-01 to     0.18102E-01 ref=     2.9763    
 checkperc> Increasing con cutoff atoms   212  214 from     0.62961E-02 to     0.64181E-02 ref=     1.0176    
 checkperc> Increasing con cutoff atoms   213  215 from     0.10614E-01 to     0.11655E-01 ref=     1.6400    
 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=     99672.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.29     3     3       46.31     1 
 

 tryconnect> Interpolation for minima 2_F 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=   218
 intlbfgs> Freezing    203 atoms
 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=    -448.1697147     RMS=.6123158729E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   2.348     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0126 Dev= 0.20% S= 2.30 time= 1.09
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=  37.74

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1252 steps. Energy=    -452.7690694       time=      14.56
 Minus side of path:                    1184 steps. Energy=    -452.6056178       time=      14.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.7690694 0.16384         -452.6052324 0.38538E-03     -452.6056178   2.299   2.293   1.833 118.907
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    466 fraction=    0.990000 images=     5 time=       1.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    491 steps, energy/image=    -422.8964055     RMS=2.795000182     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   54.83     Attempts, images and iterations=     0    16   560
 lbfgs> Final DNEB force constant     0.7604489998E-01
 Double-ended search iterations= 560 RMS= 0.0294 Dev= 5.37% S= 55.27 time= 67.91
 Following    2 images are candidates for TS:    2    6  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         87
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=  99.49
 isnewts> transition state is the same as number        1 energy=     -450.7265611121
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1305 steps. Energy=    -450.9286588       time=      18.08
 Minus side of path:                    1568 steps. Energy=    -451.6839069       time=      23.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.9286588 0.55729         -450.3713719  1.3125         -451.6839069  54.002  50.805   4.118  52.937
        Known (#1)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms   144  150 from     0.77173E-02 to     0.77571E-02 ref=     4.6844    
 checkperc> Increasing con cutoff atoms   146  150 from     0.47978E-02 to     0.48650E-02 ref=     3.4038    
 checkperc> Increasing con cutoff atoms   147  149 from     0.17969E-02 to     0.18252E-02 ref=     1.4044    
 checkperc> Increasing con cutoff atoms   147  150 from     0.68045E-02 to     0.69194E-02 ref=     2.1599    
 checkperc> Increasing con cutoff atoms   148  149 from     0.46527E-02 to     0.48251E-02 ref=     2.1644    
 checkperc> Increasing con cutoff atoms   148  150 from     0.12207E-01 to     0.12596E-01 ref=     2.4985    
 checkperc> Increasing con cutoff atoms   150  153 from     0.46619E-02 to     0.46778E-02 ref=     3.4239    
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1291 steps. Energy=    -452.6056178       time=      15.69
 Minus side of path:                    1283 steps. Energy=    -451.8110362       time=      13.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -452.6056178  1.8791         -450.7265611  1.0845         -451.8110362  17.401  15.064   1.797 121.284
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     47.815    
 decide> The unconnected minima in the chain and their distances are:
     4        3.63     5 
 

 tryconnect> Interpolation for minima 4_F and 5_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=   218
 intlbfgs> Freezing    203 atoms
 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=    -447.0808597     RMS=.7545421487E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   4.154     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0239 Dev= 0.05% S= 3.63 time= 1.06
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=  20.59

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1265 steps. Energy=    -451.6839069       time=      13.33
 Minus side of path:                    1269 steps. Energy=    -451.8110362       time=      13.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.6839069 0.15906         -451.5248466 0.28619         -451.8110362   3.663   3.626   2.756  79.107
        Known (#5)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -450.9286588 0.55729        -450.3713719  1.3125        -451.6839069  54.002  50.805   4.118  52.937
   5     -451.6839069 0.15906        -451.5248466 0.28619        -451.8110362   3.663   3.626   2.756  79.107
   1     -451.8110362  1.0845        -450.7265611  1.8791        -452.6056178  17.401  15.064   1.797 121.326
   2     -452.6056178 0.38539E-03    -452.6052324 0.16384        -452.7690694   2.299   2.293   1.833 118.907

 Number of TS in the path       =      4
 Number of cycles               =      3

 Elapsed time=                               484.66
 OPTIM> # of energy calls=                          8 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             37073 time=         277.29 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=       223 time=          68.06 %= 14.0
