
 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     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
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)@comp35.ch.
                 Created on  5/28/12 at 12: 4:42 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 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>  237 Cartesian coordinates will be optimised for   79 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
 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=    -293.7428787     RMS force=    0.8922507917E-06
 OPTIM> Final energy  =    -291.0262394     RMS force=    0.7086740179E-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=     20077.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.18     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 280 RMS= 1.2732 Dev= 1.59% S= 33.09 time= 1.22
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.39

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     549 steps. Energy=    -293.2164479       time=       0.47
 Minus side of path:                     547 steps. Energy=    -294.7737219       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2164479  3.0052         -290.2112212  4.5625         -294.7737219  12.148   9.908   8.288   9.532
        *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      1 steps with      1 missing connections, weight=     40153.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.18     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.2369 Dev= 4.35% S= 47.01 time= 9.89
 Following    4 images are candidates for TS:    7   10   15   22  
 Converged to TS (number of iterations):        105
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         20
 DNEB run yielded 4 true transition state(s) time=   4.95

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     634 steps. Energy=    -294.4329309       time=       0.54
 Minus side of path:                     654 steps. Energy=    -290.0807679       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  7.3230         -287.1099624  2.9708         -290.0807679  26.841  23.647   2.051  38.521
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     573 steps. Energy=    -294.4329309       time=       0.48
 Minus side of path:                     553 steps. Energy=    -294.4329309       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  6.5586         -287.8743468  6.5586         -294.4329309  11.206   0.921   1.539  51.330
        Known (#5)                                              Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     607 steps. Energy=    -293.3619237       time=       0.50
 Minus side of path:                     706 steps. Energy=    -293.3619237       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3619237  5.3192         -288.0426775  5.3192         -293.3619237  21.535   4.944  17.639   4.479
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     527 steps. Energy=    -291.0753136       time=       0.41
 Minus side of path:                     653 steps. Energy=    -295.5186524       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0753136  1.7638         -289.3115364  6.2071         -295.5186524  14.547  11.313   5.326  14.834
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     11129.    
 decide> The unconnected minima in the chain and their distances are:
     2        5.56     9    10       20.80     6     6       12.52     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.2932 Dev= 0.77% S= 5.66 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     502 steps. Energy=    -291.0262394       time=       0.38
 Minus side of path:                     519 steps. Energy=    -291.0753136       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0262394 0.46536         -290.5608749 0.51444         -291.0753136   6.233   5.557  10.769   7.336
        Known (#2)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 6_U and 10_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.9769 Dev= 0.88% S= 25.83 time= 0.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     523 steps. Energy=    -295.5186524       time=       0.40
 Minus side of path:                     516 steps. Energy=    -295.5186524       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5186524  5.4207         -290.0979124  5.4207         -295.5186524   8.163   4.815  19.508   4.050
        *NEW* (Placed in 11)                                    Known (#10)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.3821 Dev= 1.40% S= 14.03 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     526 steps. Energy=    -288.9935711       time=       0.41
 Minus side of path:                     521 steps. Energy=    -290.0807679       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9935711  2.6553         -286.3382372  3.7425         -290.0807679   8.937   5.309  13.349   5.918
        *NEW* (Placed in 12)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     10036.    
 decide> The unconnected minima in the chain and their distances are:
    11       20.87     6    12        9.82     1 
 

 tryconnect> 210-iteration DNEB run for minima 6_U and 11_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.5204 Dev= 1.27% S= 23.56 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     510 steps. Energy=    -293.3619237       time=       0.40
 Minus side of path:                     507 steps. Energy=    -290.0807679       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3619237  3.4665         -289.8954412 0.18533         -290.0807679   4.616   4.401   1.809  43.665
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.8016 Dev= 1.58% S= 11.08 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   2.23

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     559 steps. Energy=    -292.1563107       time=       0.47
 Minus side of path:                     576 steps. Energy=    -291.3921861       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1563107  4.0456         -288.1107052  3.2815         -291.3921861  13.561   8.292   7.482  10.559
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     12291.    
 decide> The unconnected minima in the chain and their distances are:
    11       21.83     8    12        9.82     1 
 

 tryconnect> 210-iteration DNEB run for minima 8_U and 11_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.3715 Dev= 0.60% S= 25.02 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     597 steps. Energy=    -293.3619237       time=       0.49
 Minus side of path:                     710 steps. Energy=    -293.3619237       time=       0.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3619237  5.3192         -288.0426775  5.3192         -293.3619237  21.538   4.951  17.546   4.502
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 770-iteration DNEB run for minima 1_S and 12_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 770 RMS= 0.0825 Dev= 1.19% S= 13.03 time= 9.07
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):        172
 DNEB run yielded 1 true transition state(s) time=   3.50
 isnewts> transition state is the same as number       10 energy=     -288.1107052424
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     558 steps. Energy=    -292.1563107       time=       0.47
 Minus side of path:                     583 steps. Energy=    -291.3921861       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1563107  4.0456         -288.1107052  3.2815         -291.3921861  13.560   8.290   7.479  10.563
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     13237.    
 decide> The unconnected minima in the chain and their distances are:
    10       21.83     7    12        9.82     1 
 

 tryconnect> 210-iteration DNEB run for minima 7_U and 10_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.7204 Dev= 0.68% S= 25.04 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.95
 isnewts> transition state is the same as number        4 energy=     -288.0426774614
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     602 steps. Energy=    -293.3619237       time=       0.49
 Minus side of path:                     733 steps. Energy=    -293.3619237       time=       0.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3619237  5.3192         -288.0426775  5.3192         -293.3619237  21.555   4.986  17.110   4.617
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 12_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0772 Dev= 1.34% S= 13.70 time= 10.02
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   2.16
 isnewts> transition state is the same as number       10 energy=     -288.1107052424
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     13526.    
 decide> The unconnected minima in the chain and their distances are:
    10       21.97     8     7       14.31     1 
 

 tryconnect> 210-iteration DNEB run for minima 8_U and 10_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.3041 Dev= 0.62% S= 24.89 time= 0.67
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   1.52

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     710 steps. Energy=    -293.3619237       time=       0.62
 Minus side of path:                     784 steps. Energy=    -295.5186524       time=       0.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3619237  2.0632         -291.2987572  4.2199         -295.5186524  33.247  22.827   2.615  30.211
        Known (#8)                                              Known (#10)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.5104 Dev= 0.32% S= 16.13 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.17
 isnewts> transition state is the same as number        2 energy=     -287.1099624007
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     712 steps. Energy=    -290.0807679       time=       0.73
 Minus side of path:                     621 steps. Energy=    -294.4329309       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0807679  2.9708         -287.1099624  7.3230         -294.4329309  28.096  24.310   2.067  38.223
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3424.8    
 decide> The unconnected minima in the chain and their distances are:
     8       15.07     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 8_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 2.3449 Dev= 0.45% S= 17.75 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     541 steps. Energy=    -295.0656180       time=       0.46
 Minus side of path:                     545 steps. Energy=    -293.1367332       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0656180  3.6331         -291.4325306  1.7042         -293.1367332   8.598   7.669   2.702  29.242
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1902.8    
 decide> The unconnected minima in the chain and their distances are:
     5       10.56    15    16        8.98     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.6928 Dev= 0.62% S= 11.29 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number       16 energy=     -291.4325306334
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     535 steps. Energy=    -295.0656180       time=       0.45
 Minus side of path:                     543 steps. Energy=    -293.1367332       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0656180  3.6331         -291.4325306  1.7042         -293.1367332   8.204   7.376   2.911  27.139
        Known (#15)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2163 Dev= 0.17% S= 9.04 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     517 steps. Energy=    -293.7428787       time=       0.40
 Minus side of path:                     514 steps. Energy=    -293.1367332       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7428787 0.62072         -293.1221626 0.14571E-01     -293.1367332   9.118   8.978   3.737  21.139
        Known (#1)                                              Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1650.1    
 decide> The unconnected minima in the chain and their distances are:
     5        9.30    13    13        9.46    15 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.9795 Dev= 0.87% S= 9.87 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     505 steps. Energy=    -294.4329309       time=       0.41
 Minus side of path:                     548 steps. Energy=    -293.4462626       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  2.6364         -291.7965372  1.6497         -293.4462626  10.407   8.066   4.508  17.526
        Known (#5)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5917 Dev= 0.66% S= 9.80 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     525 steps. Energy=    -293.4462626       time=       0.42
 Minus side of path:                     501 steps. Energy=    -292.1563107       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4462626  1.9681         -291.4782111 0.67810         -292.1563107   6.102   5.950   6.311  12.518
        Known (#17)                                             Known (#13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     396.98    
 decide> The unconnected minima in the chain and their distances are:
    17        7.35    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 7.3271 Dev= 3.92% S= 7.90 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   9.92
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     478.78    
 decide> The unconnected minima in the chain and their distances are:
    17        7.82    16 
 

 tryconnect> 70-iteration DNEB run for minima 16_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.6033 Dev= 0.98% S= 7.94 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.95
 isnewts> transition state is the same as number       18 energy=     -293.1221625705
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     523 steps. Energy=    -293.7428787       time=       0.41
 Minus side of path:                     491 steps. Energy=    -293.1367332       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7428787 0.62072         -293.1221626 0.14571E-01     -293.1367332   9.118   8.979   3.733  21.161
        Known (#1)                                              Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     793.95    
 decide> The unconnected minima in the chain and their distances are:
    17        7.35    15 
 

 tryconnect> 560-iteration DNEB run for minima 15_S and 17_F using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 560 RMS= 0.3300 Dev= 5.49% S= 10.01 time= 4.98
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     556 steps. Energy=    -295.0656180       time=       0.45
 Minus side of path:                     613 steps. Energy=    -293.7428787       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0656180  8.4714         -286.5941701  7.1487         -293.7428787  17.092  15.043   2.819  28.029
        Known (#15)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     957.55    
 decide> The unconnected minima in the chain and their distances are:
    17        7.82    16 
 

 tryconnect> 595-iteration DNEB run for minima 16_S and 17_F using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 595 RMS= 0.0101 Dev= 4.56% S= 8.49 time= 5.50
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       18 energy=     -293.1221625707
 tryconnect> Will not repeat search for TS      1 same as TS     18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1144.7    
 decide> The unconnected minima in the chain and their distances are:
    14       10.46    15 
 

 tryconnect> 105-iteration DNEB run for minima 14_F and 15_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.3768 Dev= 0.75% S= 11.16 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number       16 energy=     -291.4325306334
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1190.9    
 decide> The unconnected minima in the chain and their distances are:
    17        7.35    15 
 

 tryconnect> 805-iteration DNEB run for minima 15_S and 17_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0556 Dev= 3.39% S= 11.64 time= 10.27
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.65
 isnewts> transition state is the same as number       22 energy=     -286.5941701150
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     562 steps. Energy=    -295.0656180       time=       0.48
 Minus side of path:                     612 steps. Energy=    -293.7428787       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0656180  8.4714         -286.5941701  7.1487         -293.7428787  17.095  15.045   2.819  28.025
        Known (#15)                                             Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 17 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1324.9    
 decide> The unconnected minima in the chain and their distances are:
    13       10.98    16 
 

 tryconnect> 105-iteration DNEB run for minima 13_F and 16_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.7599 Dev= 1.11% S= 11.10 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   1.13

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     518 steps. Energy=    -293.4462626       time=       0.42
 Minus side of path:                     506 steps. Energy=    -293.5698463       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4462626 0.19598         -293.2502844 0.31956         -293.5698463   5.943   5.744   7.301  10.820
        Known (#17)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 18 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     859.68    
 decide> The unconnected minima in the chain and their distances are:
    18        9.51    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 132 RMS= 6.8485 Dev= 15.00% S= 10.57 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     522 steps. Energy=    -295.1384755       time=       0.42
 Minus side of path:                     536 steps. Energy=    -293.1466631       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.1384755  3.7153         -291.4231575  1.7235         -293.1466631   8.384   7.554   2.862  27.602
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 20 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     576.46    
 decide> The unconnected minima in the chain and their distances are:
    18        7.25    19    19        5.80    15 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.1745 Dev= 3.46% S= 7.61 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     490 steps. Energy=    -293.7622573       time=       0.38
 Minus side of path:                     516 steps. Energy=    -293.5698463       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7622573 0.49630         -293.2659608 0.30389         -293.5698463  14.176  13.960   1.763  44.813
        *NEW* (Placed in 21)                                    Known (#18)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 15_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 104 RMS= 9.1561 Dev= 57.50% S= 9.47 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     501 steps. Energy=    -295.1384755       time=       0.41
 Minus side of path:                     470 steps. Energy=    -294.4458969       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.1384755 0.86070         -294.2777706 0.16813         -294.4458969  11.825  11.762   2.242  35.242
        Known (#19)                                             *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 22 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     190.01    
 decide> The unconnected minima in the chain and their distances are:
    21        5.75     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 12.0633 Dev= 34.68% S= 28.54 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     498 steps. Energy=    -293.7428787       time=       0.39
 Minus side of path:                     510 steps. Energy=    -293.7622573       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7428787 0.25126         -293.4916183 0.27064         -293.7622573   5.967   5.751   7.655  10.320
        Known (#1)                                              Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  28     -293.7428787 0.25126        -293.4916183 0.27064        -293.7622573   5.967   5.751   7.655  10.320
  26     -293.7622573 0.49630        -293.2659608 0.30389        -293.5698463  14.176  13.960   1.763  44.813
  24     -293.5698463 0.31956        -293.2502844 0.19598        -293.4462626   5.943   5.744   7.301  10.820
  19     -293.4462626  1.6497        -291.7965372  2.6364        -294.4329309  10.407   8.066   4.508  17.526
   3     -294.4329309  6.5586        -287.8743468  6.5586        -294.4329309  11.206   0.921   1.539  51.330
   2     -294.4329309  7.3230        -287.1099624  2.9708        -290.0807679  26.841  23.647   2.051  38.521
   9     -290.0807679 0.18533        -289.8954412  3.4665        -293.3619237   4.616   4.401   1.809  43.665
   4     -293.3619237  5.3192        -288.0426775  5.3192        -293.3619237  21.535   4.944  17.639   4.479
  14     -293.3619237  2.0632        -291.2987572  4.2199        -295.5186524  33.247  22.827   2.615  30.211
   5     -295.5186524  6.2071        -289.3115364  1.7638        -291.0753136  14.547  11.313   5.326  14.834
   6     -291.0753136 0.51444        -290.5608749 0.46536        -291.0262394   6.233   5.557  10.769   7.336

 Number of TS in the path       =     11
 Number of cycles               =     20

 Elapsed time=                               129.05
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            159938 time=          81.93 %= 63.5
 OPTIM> # of energy+gradient+Hessian calls=      1784 time=           1.95 %=  1.5
