
 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)@comp34.ch.
                 Created on  5/28/12 at 11:29:46 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=    -292.3301936     RMS force=    0.9588109610E-06
 OPTIM> Final energy  =    -291.6018399     RMS force=    0.8585695050E-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=     213.64    
 decide> The unconnected minima in the chain and their distances are:
     2        5.98     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6347 Dev= 1.34% S= 7.97 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   1.96

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     527 steps. Energy=    -290.4859346       time=       0.43
 Minus side of path:                     547 steps. Energy=    -289.7621619       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4859346  3.1477         -287.3382450  2.4239         -289.7621619   9.858   5.960  11.857   6.663
        *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=     427.29    
 decide> The unconnected minima in the chain and their distances are:
     2        5.98     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 455 RMS= 0.1713 Dev= 5.50% S= 12.51 time= 3.38
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):        209
 DNEB run yielded 2 true transition state(s) time=   6.17

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     518 steps. Energy=    -293.2586407       time=       0.43
 Minus side of path:                     503 steps. Energy=    -292.3301936       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407  4.9226         -288.3360165  3.9942         -292.3301936  10.294   6.559   9.688   8.155
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     509 steps. Energy=    -292.8991419       time=       0.39
 Minus side of path:                     551 steps. Energy=    -289.5899054       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8991419  6.3959         -286.5032288  3.0867         -289.5899054  19.166  16.560   5.530  14.285
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     164.76    
 decide> The unconnected minima in the chain and their distances are:
     2        5.48     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5034 Dev= 1.25% S= 6.24 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     543 steps. Energy=    -291.6018399       time=       0.46
 Minus side of path:                     474 steps. Energy=    -291.9888919       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6018399  2.5183         -289.0835466  2.9053         -291.9888919   9.312   8.468   4.586  17.228
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     329.52    
 decide> The unconnected minima in the chain and their distances are:
     2        5.48     5 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 5_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 420 RMS= 0.4919 Dev= 3.55% S= 8.32 time= 2.89
 Following    2 images are candidates for TS:    4    7  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=   1.29

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     463 steps. Energy=    -291.0710173       time=       0.37
 Minus side of path:                     483 steps. Energy=    -291.6018399       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0710173 0.31186E-01     -291.0398308 0.56201         -291.6018399   5.629   5.499   7.663  10.309
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     471 steps. Energy=    -292.3301936       time=       0.38
 Minus side of path:                     582 steps. Energy=    -292.3703858       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3301936  3.2322         -289.0979440  3.2724         -292.3703858  10.066   9.621   3.448  22.909
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     122.60    
 decide> The unconnected minima in the chain and their distances are:
     8        3.06    11    10        4.55     5 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2054 Dev= 1.36% S= 3.54 time= 0.08
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   1.25

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     454 steps. Energy=    -290.1854813       time=       0.35
 Minus side of path:                     553 steps. Energy=    -291.9888919       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1854813 0.40978E-02     -290.1813835  1.8075         -291.9888919  14.965  14.744   4.718  16.743
        *NEW* (Placed in 12)                                    Known (#8)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8838 Dev= 2.72% S= 5.17 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   1.55

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     689 steps. Energy=    -292.3301936       time=       0.63
 Minus side of path:                     487 steps. Energy=    -288.3692775       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3301936  4.3049         -288.0253106 0.34397         -288.3692775  21.501  14.056   4.632  17.053
        Known (#10)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     159.46    
 decide> The unconnected minima in the chain and their distances are:
     2        3.67    10    10        4.79     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4898 Dev= 0.71% S= 4.12 time= 0.08
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.77
 isnewts> transition state is the same as number        5 energy=     -291.0398308069
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     465 steps. Energy=    -291.0710173       time=       0.37
 Minus side of path:                     492 steps. Energy=    -291.6018399       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0710173 0.31186E-01     -291.0398308 0.56201         -291.6018399   5.629   5.499   7.650  10.327
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair     1   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 4.1000 Dev= 8.60% S= 7.27 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     486 steps. Energy=    -292.3301936       time=       0.39
 Minus side of path:                     592 steps. Energy=    -292.3703858       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3301936  3.2322         -289.0979440  3.2724         -292.3703858  10.064   9.621   3.433  23.009
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     167.40    
 decide> The unconnected minima in the chain and their distances are:
     8        3.06    11    11        4.79    14 
 

 tryconnect> 245-iteration DNEB run for minima 8_F and 11_U using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 245 RMS= 0.4022 Dev= 4.35% S= 3.67 time= 1.02
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     488 steps. Energy=    -292.3703858       time=       0.41
 Minus side of path:                     481 steps. Energy=    -291.9888919       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3703858  9.1530         -283.2173746  8.7715         -291.9888919   4.493   3.059   2.852  27.700
        Known (#11)                                             Known (#8)
 Unconnected minimum 11 found its way to F set.

 checkpair> Energies of the minima in the pair    11   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.4016 Dev= 0.50% S= 7.46 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.37

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     522 steps. Energy=    -292.4502335       time=       0.46
 Minus side of path:                     528 steps. Energy=    -292.2388881       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4502335  3.3297         -289.1205689  3.1183         -292.2388881  10.155   5.842  12.407   6.367
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     182.81    
 decide> The unconnected minima in the chain and their distances are:
     8        5.68    14 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.4317 Dev= 0.55% S= 9.08 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=   0.84

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     514 steps. Energy=    -292.4502335       time=       0.43
 Minus side of path:                     480 steps. Energy=    -292.3703858       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4502335  2.0780         -290.3722564  1.9981         -292.3703858  11.675  11.008   7.533  10.487
        Known (#15)                                             Known (#11)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     187.94    
 decide> The unconnected minima in the chain and their distances are:
    10        4.55     5 
 

 tryconnect> 350-iteration DNEB run for minima 5_S and 10_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 350 RMS= 0.0410 Dev= 2.91% S= 7.52 time= 2.01
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.51
 isnewts> transition state is the same as number        6 energy=     -289.0979440489
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     586 steps. Energy=    -292.3703858       time=       0.51
 Minus side of path:                     485 steps. Energy=    -292.3301936       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3703858  3.2724         -289.0979440  3.2322         -292.3301936  10.064   9.620   3.437  22.985
        Known (#11)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.01    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79     1 
 

 checkpair> Energies of the minima in the pair     1   10 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 1_S and 10_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 992 RMS= 0.7126 Dev= 5.02% S= 21.05 time= 6.77
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.49

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     535 steps. Energy=    -291.4633059       time=       0.44
 Minus side of path:                     586 steps. Energy=    -291.8695918       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4633059  3.3156         -288.1477498  3.7218         -291.8695918  13.382   7.947   7.015  11.262
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.26    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79    14 
 

 checkpair> Energies of the minima in the pair    11   14 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 11_F and 14_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      4.362966876    
 lbfgs> Final DNEB force constant     0.5195874398E-02
 lbfgs> Final DNEB force constant     0.2893257285E-02
 lbfgs> Final DNEB force constant     0.2755483129E-02
 lbfgs> Final DNEB force constant     0.2755483129E-02
 lbfgs> Final DNEB force constant     0.2624269646E-02
 lbfgs> Final DNEB force constant     0.2499304425E-02
 lbfgs> Final DNEB force constant     0.2499304425E-02
 lbfgs> Final DNEB force constant     0.2380289929E-02
 lbfgs> Final DNEB force constant     0.2266942789E-02
 lbfgs> Final DNEB force constant     0.2158993133E-02
 lbfgs> Final DNEB force constant     0.2158993133E-02
 lbfgs> Final DNEB force constant     0.2158993133E-02
 lbfgs> Final DNEB force constant     0.2056183936E-02
 lbfgs> Final DNEB force constant     0.2056183936E-02
 lbfgs> Final DNEB force constant     0.2056183936E-02
 lbfgs> Final DNEB force constant     0.2056183936E-02
 lbfgs> Final DNEB force constant     0.1958270415E-02
 lbfgs> Final DNEB force constant     0.1958270415E-02
 lbfgs> Final DNEB force constant     0.1958270415E-02
 lbfgs> Final DNEB force constant     0.1958270415E-02
 lbfgs> Final DNEB force constant     0.1865019443E-02
 lbfgs> Final DNEB force constant     0.1865019443E-02
 lbfgs> Final DNEB force constant     0.1865019443E-02
 lbfgs> Final DNEB force constant     0.1865019443E-02
 lbfgs> Final DNEB force constant     0.1865019443E-02
 lbfgs> Final DNEB force constant     0.1776208993E-02
 lbfgs> Final DNEB force constant     0.1776208993E-02
 lbfgs> Final DNEB force constant     0.1776208993E-02
 lbfgs> Final DNEB force constant     0.1691627613E-02
 lbfgs> Final DNEB force constant     0.1534356111E-02
 lbfgs> Final DNEB force constant     0.1534356111E-02
 lbfgs> Final DNEB force constant     0.1534356111E-02
 lbfgs> Final DNEB force constant     0.1475162325E-03
 lbfgs> Final DNEB force constant     0.1404916500E-03
 lbfgs> Final DNEB force constant     0.1338015714E-03
 lbfgs> Final DNEB force constant     0.1213619695E-03
 lbfgs> Final DNEB force constant     0.1213619695E-03
 lbfgs> Final DNEB force constant     0.1155828281E-03
 lbfgs> Final DNEB force constant     0.1048370323E-03
 lbfgs> Final DNEB force constant     0.9056217022E-04
 lbfgs> Final DNEB force constant     0.9056217022E-04
 lbfgs> Final DNEB force constant     0.8624968593E-04
 lbfgs> Final DNEB force constant     0.8214255802E-04
 lbfgs> Final DNEB force constant     0.8214255802E-04
 lbfgs> Final DNEB force constant     0.7823100764E-04
 lbfgs> Final DNEB force constant     0.7823100764E-04
 lbfgs> Final DNEB force constant     0.7823100764E-04
 lbfgs> Final DNEB force constant     0.7823100764E-04
 lbfgs> Final DNEB force constant     0.7450572156E-04
 lbfgs> Final DNEB force constant     0.7450572156E-04
 lbfgs> Final DNEB force constant     0.7450572156E-04
 lbfgs> Final DNEB force constant     0.7450572156E-04
 lbfgs> Final DNEB force constant     0.7095783006E-04
 lbfgs> Final DNEB force constant     0.7095783006E-04
 lbfgs> Final DNEB force constant     0.7095783006E-04
 lbfgs> Final DNEB force constant     0.7095783006E-04
 lbfgs> Final DNEB force constant     0.6757888577E-04
 lbfgs> Final DNEB force constant     0.6757888577E-04
 lbfgs> Final DNEB force constant     0.6757888577E-04
 lbfgs> Final DNEB force constant     0.6757888577E-04
 lbfgs> Final DNEB force constant     0.6436084359E-04
 lbfgs> Final DNEB force constant     0.6436084359E-04
 lbfgs> Final DNEB force constant     0.6436084359E-04
 lbfgs> Final DNEB force constant     0.6436084359E-04
 lbfgs> Final DNEB force constant     0.6129604152E-04
 lbfgs> Final DNEB force constant     0.6129604152E-04
 lbfgs> Final DNEB force constant     0.6129604152E-04
 lbfgs> Final DNEB force constant     0.6129604152E-04
 lbfgs> Final DNEB force constant     0.5837718240E-04
 lbfgs> Final DNEB force constant     0.5837718240E-04
 lbfgs> Final DNEB force constant     0.5837718240E-04
 lbfgs> Final DNEB force constant     0.5837718240E-04
 lbfgs> Final DNEB force constant     0.5559731657E-04
 lbfgs> Final DNEB force constant     0.5559731657E-04
 lbfgs> Final DNEB force constant     0.5559731657E-04
 lbfgs> Final DNEB force constant     0.5559731657E-04
 lbfgs> Final DNEB force constant     0.5294982530E-04
 lbfgs> Final DNEB force constant     0.5294982530E-04
 lbfgs> Final DNEB force constant     0.5294982530E-04
 lbfgs> Final DNEB force constant     0.5294982530E-04
 lbfgs> Final DNEB force constant     0.5294982530E-04
 lbfgs> Final DNEB force constant     0.5042840505E-04
 lbfgs> Final DNEB force constant     0.5042840505E-04
 lbfgs> Final DNEB force constant     0.5042840505E-04
 lbfgs> Final DNEB force constant     0.5042840505E-04
 lbfgs> Final DNEB force constant     0.4802705243E-04
 lbfgs> Final DNEB force constant     0.4802705243E-04
 lbfgs> Final DNEB force constant     0.4802705243E-04
 lbfgs> Final DNEB force constant     0.4802705243E-04
 lbfgs> Final DNEB force constant     0.4802705243E-04
 lbfgs> Final DNEB force constant     0.4574004993E-04
 lbfgs> Final DNEB force constant     0.4574004993E-04
 lbfgs> Final DNEB force constant     0.4574004993E-04
 lbfgs> Final DNEB force constant     0.4574004993E-04
 lbfgs> Final DNEB force constant     0.4574004993E-04
 lbfgs> Final DNEB force constant     0.4356195232E-04
 lbfgs> Final DNEB force constant     0.4356195232E-04
 lbfgs> Final DNEB force constant     0.4356195232E-04
 lbfgs> Final DNEB force constant     0.4356195232E-04
 lbfgs> Final DNEB force constant     0.4356195232E-04
 lbfgs> Final DNEB force constant     0.4148757364E-04
 lbfgs> Final DNEB force constant     0.4148757364E-04
 lbfgs> Final DNEB force constant     0.4148757364E-04
 lbfgs> Final DNEB force constant     0.4148757364E-04
 lbfgs> Final DNEB force constant     0.4148757364E-04
 lbfgs> Final DNEB force constant     0.3951197489E-04
 lbfgs> Final DNEB force constant     0.3951197489E-04
 lbfgs> Final DNEB force constant     0.3951197489E-04
 lbfgs> Final DNEB force constant     0.3951197489E-04
 lbfgs> Final DNEB force constant     0.3951197489E-04
 lbfgs> Final DNEB force constant     0.3763045228E-04
 lbfgs> Final DNEB force constant     0.3763045228E-04
 lbfgs> Final DNEB force constant     0.3763045228E-04
 lbfgs> Final DNEB force constant     0.3763045228E-04
 lbfgs> Final DNEB force constant     0.3763045228E-04
 lbfgs> Final DNEB force constant     0.3583852598E-04
 lbfgs> Final DNEB force constant     0.3583852598E-04
 lbfgs> Final DNEB force constant     0.3583852598E-04
 lbfgs> Final DNEB force constant     0.3583852598E-04
 lbfgs> Final DNEB force constant     0.3583852598E-04
 lbfgs> Final DNEB force constant     0.3413192950E-04
 lbfgs> Final DNEB force constant     0.3413192950E-04
 lbfgs> Final DNEB force constant     0.3413192950E-04
 lbfgs> Final DNEB force constant     0.3413192950E-04
 lbfgs> Final DNEB force constant     0.3413192950E-04
 lbfgs> Final DNEB force constant     0.3250659953E-04
 lbfgs> Final DNEB force constant     0.3250659953E-04
 lbfgs> Final DNEB force constant     0.3250659953E-04
 lbfgs> Final DNEB force constant     0.3250659953E-04
 lbfgs> Final DNEB force constant     0.3250659953E-04
 lbfgs> Final DNEB force constant     0.3095866622E-04
 lbfgs> Final DNEB force constant     0.3095866622E-04
 lbfgs> Final DNEB force constant     0.3095866622E-04
 lbfgs> Final DNEB force constant     0.3095866622E-04
 lbfgs> Final DNEB force constant     0.3095866622E-04
 lbfgs> Final DNEB force constant     0.2948444401E-04
 lbfgs> Final DNEB force constant     0.2948444401E-04
 lbfgs> Final DNEB force constant     0.2948444401E-04
 lbfgs> Final DNEB force constant     0.2948444401E-04
 lbfgs> Final DNEB force constant     0.2948444401E-04
 lbfgs> Final DNEB force constant     0.2808042287E-04
 lbfgs> Final DNEB force constant     0.2808042287E-04
 lbfgs> Final DNEB force constant     0.2808042287E-04
 lbfgs> Final DNEB force constant     0.2808042287E-04
 lbfgs> Final DNEB force constant     0.2808042287E-04
 lbfgs> Final DNEB force constant     0.2674325988E-04
 lbfgs> Final DNEB force constant     0.2674325988E-04
 lbfgs> Final DNEB force constant     0.2674325988E-04
 lbfgs> Final DNEB force constant     0.2674325988E-04
 lbfgs> Final DNEB force constant     0.2674325988E-04
 lbfgs> Final DNEB force constant     0.2546977131E-04
 lbfgs> Final DNEB force constant     0.2546977131E-04
 lbfgs> Final DNEB force constant     0.2546977131E-04
 lbfgs> Final DNEB force constant     0.2546977131E-04
 lbfgs> Final DNEB force constant     0.2546977131E-04
 lbfgs> Final DNEB force constant     0.2425692506E-04
 lbfgs> Final DNEB force constant     0.2425692506E-04
 lbfgs> Final DNEB force constant     0.2425692506E-04
 lbfgs> Final DNEB force constant     0.2425692506E-04
 lbfgs> Final DNEB force constant     0.2425692506E-04
 lbfgs> Final DNEB force constant     0.2310183339E-04
 lbfgs> Final DNEB force constant     0.2310183339E-04
 lbfgs> Final DNEB force constant     0.2310183339E-04
 lbfgs> Final DNEB force constant     0.2310183339E-04
 lbfgs> Final DNEB force constant     0.2310183339E-04
 lbfgs> Final DNEB force constant     0.2200174609E-04
 lbfgs> Final DNEB force constant     0.2200174609E-04
 lbfgs> Final DNEB force constant     0.2200174609E-04
 lbfgs> Final DNEB force constant     0.2200174609E-04
 lbfgs> Final DNEB force constant     0.2200174609E-04
 lbfgs> Final DNEB force constant     0.2095404389E-04
 lbfgs> Final DNEB force constant     0.2095404389E-04
 lbfgs> Final DNEB force constant     0.2095404389E-04
 lbfgs> Final DNEB force constant     0.2095404389E-04
 lbfgs> Final DNEB force constant     0.2095404389E-04
 lbfgs> Final DNEB force constant     0.1995623228E-04
 lbfgs> Final DNEB force constant     0.1995623228E-04
 lbfgs> Final DNEB force constant     0.1995623228E-04
 lbfgs> Final DNEB force constant     0.1995623228E-04
 lbfgs> Final DNEB force constant     0.1995623228E-04
 lbfgs> Final DNEB force constant     0.1900593550E-04
 lbfgs> Final DNEB force constant     0.1900593550E-04
 lbfgs> Final DNEB force constant     0.1900593550E-04
 lbfgs> Final DNEB force constant     0.1900593550E-04
 lbfgs> Final DNEB force constant     0.1900593550E-04
 lbfgs> Final DNEB force constant     0.1810089095E-04
 lbfgs> Final DNEB force constant     0.1810089095E-04
 lbfgs> Final DNEB force constant     0.1810089095E-04
 lbfgs> Final DNEB force constant     0.1810089095E-04
 lbfgs> Final DNEB force constant     0.1810089095E-04
 lbfgs> Final DNEB force constant     0.1723894377E-04
 lbfgs> Final DNEB force constant     0.1723894377E-04
 lbfgs> Final DNEB force constant     0.1723894377E-04
 lbfgs> Final DNEB force constant     0.1723894377E-04
 lbfgs> Final DNEB force constant     0.1723894377E-04
 lbfgs> Final DNEB force constant     0.1641804168E-04
 lbfgs> Final DNEB force constant     0.1641804168E-04
 lbfgs> Final DNEB force constant     0.1641804168E-04
 lbfgs> Final DNEB force constant     0.1641804168E-04
 lbfgs> Final DNEB force constant     0.1641804168E-04
 lbfgs> Final DNEB force constant     0.1563623017E-04
 lbfgs> Final DNEB force constant     0.1563623017E-04
 lbfgs> Final DNEB force constant     0.1563623017E-04
 lbfgs> Final DNEB force constant     0.1563623017E-04
 lbfgs> Final DNEB force constant     0.1563623017E-04
 lbfgs> Final DNEB force constant     0.1489164778E-04
 lbfgs> Final DNEB force constant     0.1489164778E-04
 lbfgs> Final DNEB force constant     0.1489164778E-04
 lbfgs> Final DNEB force constant     0.1489164778E-04
 lbfgs> Final DNEB force constant     0.1489164778E-04
 lbfgs> Final DNEB force constant     0.1418252170E-04
 lbfgs> Final DNEB force constant     0.1418252170E-04
 lbfgs> Final DNEB force constant     0.1418252170E-04
 lbfgs> Final DNEB force constant     0.1418252170E-04
 lbfgs> Final DNEB force constant     0.1418252170E-04
 lbfgs> Final DNEB force constant     0.1350716352E-04
 lbfgs> Final DNEB force constant     0.1350716352E-04
 lbfgs> Final DNEB force constant     0.1350716352E-04
 lbfgs> Final DNEB force constant     0.1350716352E-04
 lbfgs> Final DNEB force constant     0.1350716352E-04
 lbfgs> Final DNEB force constant     0.1286396526E-04
 lbfgs> Final DNEB force constant     0.1286396526E-04
 lbfgs> Final DNEB force constant     0.1286396526E-04
 lbfgs> Final DNEB force constant     0.1286396526E-04
 lbfgs> Final DNEB force constant     0.1286396526E-04
 lbfgs> Final DNEB force constant     0.1225139549E-04
 lbfgs> Final DNEB force constant     0.1225139549E-04
 lbfgs> Final DNEB force constant     0.1225139549E-04
 lbfgs> Final DNEB force constant     0.1225139549E-04
 lbfgs> Final DNEB force constant     0.1225139549E-04
 lbfgs> Final DNEB force constant     0.1166799570E-04
 lbfgs> Final DNEB force constant     0.1166799570E-04
 lbfgs> Final DNEB force constant     0.1166799570E-04
 lbfgs> Final DNEB force constant     0.1166799570E-04
 lbfgs> Final DNEB force constant     0.1166799570E-04
 lbfgs> Final DNEB force constant     0.1111237686E-04
 lbfgs> Final DNEB force constant     0.1111237686E-04
 lbfgs> Final DNEB force constant     0.1111237686E-04
 lbfgs> Final DNEB force constant     0.1111237686E-04
 lbfgs> Final DNEB force constant     0.1111237686E-04
 lbfgs> Final DNEB force constant     0.1058321605E-04
 lbfgs> Final DNEB force constant     0.1058321605E-04
 lbfgs> Final DNEB force constant     0.1058321605E-04
 lbfgs> Final DNEB force constant     0.1058321605E-04
 lbfgs> Final DNEB force constant     0.1058321605E-04
 lbfgs> Final DNEB force constant     0.1007925339E-04
 lbfgs> Final DNEB force constant     0.1007925339E-04
 lbfgs> Final DNEB force constant     0.1007925339E-04
 lbfgs> Final DNEB force constant     0.1007925339E-04
 lbfgs> Final DNEB force constant     0.1007925339E-04
 lbfgs> Final DNEB force constant     0.9599288939E-05
 lbfgs> Final DNEB force constant     0.9599288939E-05
 lbfgs> Final DNEB force constant     0.9599288939E-05
 lbfgs> Final DNEB force constant     0.9599288939E-05
 lbfgs> Final DNEB force constant     0.9599288939E-05
 lbfgs> Final DNEB force constant     0.9142179942E-05
 lbfgs> Final DNEB force constant     0.9142179942E-05
 lbfgs> Final DNEB force constant     0.9142179942E-05
 lbfgs> Final DNEB force constant     0.9142179942E-05
 lbfgs> Final DNEB force constant     0.9142179942E-05
 lbfgs> Final DNEB force constant     0.8706838040E-05
 lbfgs> Final DNEB force constant     0.8706838040E-05
 lbfgs> Final DNEB force constant     0.8706838040E-05
 lbfgs> Final DNEB force constant     0.8706838040E-05
 lbfgs> Final DNEB force constant     0.8706838040E-05
 lbfgs> Final DNEB force constant     0.8292226704E-05
 lbfgs> Final DNEB force constant     0.8292226704E-05
 lbfgs> Final DNEB force constant     0.8292226704E-05
 lbfgs> Final DNEB force constant     0.8292226704E-05
 lbfgs> Final DNEB force constant     0.8292226704E-05
 lbfgs> Final DNEB force constant     0.7897358766E-05
 lbfgs> Final DNEB force constant     0.7897358766E-05
 lbfgs> Final DNEB force constant     0.7897358766E-05
 lbfgs> Final DNEB force constant     0.7897358766E-05
 lbfgs> Final DNEB force constant     0.7897358766E-05
 lbfgs> Final DNEB force constant     0.7521294063E-05
 lbfgs> Final DNEB force constant     0.7521294063E-05
 lbfgs> Final DNEB force constant     0.7521294063E-05
 lbfgs> Final DNEB force constant     0.7521294063E-05
 lbfgs> Final DNEB force constant     0.7521294063E-05
 lbfgs> Final DNEB force constant     0.7163137203E-05
 lbfgs> Final DNEB force constant     0.7163137203E-05
 lbfgs> Final DNEB force constant     0.7163137203E-05
 lbfgs> Final DNEB force constant     0.7163137203E-05
 lbfgs> Final DNEB force constant     0.7163137203E-05
 lbfgs> Final DNEB force constant     0.6822035431E-05
 lbfgs> Final DNEB force constant     0.6822035431E-05
 lbfgs> Final DNEB force constant     0.6822035431E-05
 lbfgs> Final DNEB force constant     0.6822035431E-05
 lbfgs> Final DNEB force constant     0.6822035431E-05
 lbfgs> Final DNEB force constant     0.6497176601E-05
 lbfgs> Final DNEB force constant     0.6497176601E-05
 lbfgs> Final DNEB force constant     0.6497176601E-05
 lbfgs> Final DNEB force constant     0.6497176601E-05
 lbfgs> Final DNEB force constant     0.6497176601E-05
 lbfgs> Final DNEB force constant     0.6187787239E-05
 lbfgs> Final DNEB force constant     0.6187787239E-05
 lbfgs> Final DNEB force constant     0.6187787239E-05
 lbfgs> Final DNEB force constant     0.6187787239E-05
 lbfgs> Final DNEB force constant     0.6187787239E-05
 lbfgs> Final DNEB force constant     0.5893130704E-05
 lbfgs> Final DNEB force constant     0.5893130704E-05
 lbfgs> Final DNEB force constant     0.5893130704E-05
 lbfgs> Final DNEB force constant     0.5893130704E-05
 lbfgs> Final DNEB force constant     0.5893130704E-05
 lbfgs> Final DNEB force constant     0.5612505432E-05
 lbfgs> Final DNEB force constant     0.5612505432E-05
 lbfgs> Final DNEB force constant     0.5612505432E-05
 lbfgs> Final DNEB force constant     0.5612505432E-05
 lbfgs> Final DNEB force constant     0.5612505432E-05
 lbfgs> Final DNEB force constant     0.5345243269E-05
 lbfgs> Final DNEB force constant     0.5345243269E-05
 lbfgs> Final DNEB force constant     0.5345243269E-05
 lbfgs> Final DNEB force constant     0.5345243269E-05
 lbfgs> Final DNEB force constant     0.5345243269E-05
 lbfgs> Final DNEB force constant     0.5090707875E-05
 lbfgs> Final DNEB force constant     0.5090707875E-05
 lbfgs> Final DNEB force constant     0.5090707875E-05
 lbfgs> Final DNEB force constant     0.5090707875E-05
 lbfgs> Final DNEB force constant     0.5090707875E-05
 lbfgs> Final DNEB force constant     0.4848293214E-05
 lbfgs> Final DNEB force constant     0.4848293214E-05
 lbfgs> Final DNEB force constant     0.4848293214E-05
 lbfgs> Final DNEB force constant     0.4848293214E-05
 lbfgs> Final DNEB force constant     0.4848293214E-05
 lbfgs> Final DNEB force constant     0.4617422109E-05
 lbfgs> Final DNEB force constant     0.4617422109E-05
 lbfgs> Final DNEB force constant     0.4617422109E-05
 lbfgs> Final DNEB force constant     0.4617422109E-05
 lbfgs> Final DNEB force constant     0.4617422109E-05
 lbfgs> Final DNEB force constant     0.4397544866E-05
 lbfgs> Final DNEB force constant     0.4397544866E-05
 lbfgs> Final DNEB force constant     0.4397544866E-05
 lbfgs> Final DNEB force constant     0.4397544866E-05
 lbfgs> Final DNEB force constant     0.4397544866E-05
 lbfgs> Final DNEB force constant     0.4188137967E-05
 lbfgs> Final DNEB force constant     0.4188137967E-05
 lbfgs> Final DNEB force constant     0.4188137967E-05
 lbfgs> Final DNEB force constant     0.4188137967E-05
 lbfgs> Final DNEB force constant     0.4188137967E-05
 lbfgs> Final DNEB force constant     0.3988702826E-05
 lbfgs> Final DNEB force constant     0.3988702826E-05
 lbfgs> Final DNEB force constant     0.3988702826E-05
 lbfgs> Final DNEB force constant     0.3988702826E-05
 lbfgs> Final DNEB force constant     0.3988702826E-05
 lbfgs> Final DNEB force constant     0.3798764596E-05
 lbfgs> Final DNEB force constant     0.3798764596E-05
 lbfgs> Final DNEB force constant     0.3798764596E-05
 lbfgs> Final DNEB force constant     0.3798764596E-05
 lbfgs> Final DNEB force constant     0.3798764596E-05
 lbfgs> Final DNEB force constant     0.3617871044E-05
 lbfgs> Final DNEB force constant     0.3617871044E-05
 lbfgs> Final DNEB force constant     0.3617871044E-05
 lbfgs> Final DNEB force constant     0.3617871044E-05
 lbfgs> Final DNEB force constant     0.3617871044E-05
 lbfgs> Final DNEB force constant     0.3445591471E-05
 lbfgs> Final DNEB force constant     0.3445591471E-05
 lbfgs> Final DNEB force constant     0.3445591471E-05
 lbfgs> Final DNEB force constant     0.3445591471E-05
 lbfgs> Final DNEB force constant     0.3445591471E-05
 lbfgs> Final DNEB force constant     0.3281515686E-05
 lbfgs> Final DNEB force constant     0.3281515686E-05
 lbfgs> Final DNEB force constant     0.3281515686E-05
 lbfgs> Final DNEB force constant     0.3281515686E-05
 lbfgs> Final DNEB force constant     0.3281515686E-05
 lbfgs> Final DNEB force constant     0.3125253034E-05
 lbfgs> Final DNEB force constant     0.3125253034E-05
 lbfgs> Final DNEB force constant     0.3125253034E-05
 lbfgs> Final DNEB force constant     0.3125253034E-05
 lbfgs> Final DNEB force constant     0.3125253034E-05
 lbfgs> Final DNEB force constant     0.2976431461E-05
 lbfgs> Final DNEB force constant     0.2976431461E-05
 lbfgs> Final DNEB force constant     0.2976431461E-05
 lbfgs> Final DNEB force constant     0.2976431461E-05
 lbfgs> Final DNEB force constant     0.2976431461E-05
 lbfgs> Final DNEB force constant     0.2834696630E-05
 lbfgs> Final DNEB force constant     0.2834696630E-05
 lbfgs> Final DNEB force constant     0.2834696630E-05
 lbfgs> Final DNEB force constant     0.2834696630E-05
 lbfgs> Final DNEB force constant     0.2834696630E-05
 lbfgs> Final DNEB force constant     0.2699711076E-05
 lbfgs> Final DNEB force constant     0.2699711076E-05
 lbfgs> Final DNEB force constant     0.2699711076E-05
 lbfgs> Final DNEB force constant     0.2699711076E-05
 lbfgs> Final DNEB force constant     0.2699711076E-05
 lbfgs> Final DNEB force constant     0.2571153406E-05
 lbfgs> Final DNEB force constant     0.2571153406E-05
 lbfgs> Final DNEB force constant     0.2571153406E-05
 lbfgs> Final DNEB force constant     0.2571153406E-05
 lbfgs> Final DNEB force constant     0.2571153406E-05
 lbfgs> Final DNEB force constant     0.2448717529E-05
 lbfgs> Final DNEB force constant     0.2448717529E-05
 lbfgs> Final DNEB force constant     0.2448717529E-05
 lbfgs> Final DNEB force constant     0.2448717529E-05
 lbfgs> Final DNEB force constant     0.2448717529E-05
 lbfgs> Final DNEB force constant     0.2332111933E-05
 lbfgs> Final DNEB force constant     0.2332111933E-05
 lbfgs> Final DNEB force constant     0.2332111933E-05
 lbfgs> Final DNEB force constant     0.2332111933E-05
 lbfgs> Final DNEB force constant     0.2332111933E-05
 lbfgs> Final DNEB force constant     0.2221058984E-05
 lbfgs> Final DNEB force constant     0.2221058984E-05
 lbfgs> Final DNEB force constant     0.2221058984E-05
 lbfgs> Final DNEB force constant     0.2221058984E-05
 lbfgs> Final DNEB force constant     0.2221058984E-05
 lbfgs> Final DNEB force constant     0.2115294270E-05
 lbfgs> Final DNEB force constant     0.2115294270E-05
 lbfgs> Final DNEB force constant     0.2115294270E-05
 lbfgs> Final DNEB force constant     0.2115294270E-05
 lbfgs> Final DNEB force constant     0.2115294270E-05
 lbfgs> Final DNEB force constant     0.2014565971E-05
 lbfgs> Final DNEB force constant     0.2014565971E-05
 lbfgs> Final DNEB force constant     0.2014565971E-05
 lbfgs> Final DNEB force constant     0.2014565971E-05
 lbfgs> Final DNEB force constant     0.2014565971E-05
 lbfgs> Final DNEB force constant     0.1918634259E-05
 lbfgs> Final DNEB force constant     0.1918634259E-05
 lbfgs> Final DNEB force constant     0.1918634259E-05
 lbfgs> Final DNEB force constant     0.1918634259E-05
 lbfgs> Final DNEB force constant     0.1918634259E-05
 lbfgs> Final DNEB force constant     0.1827270722E-05
 lbfgs> Final DNEB force constant     0.1827270722E-05
 lbfgs> Final DNEB force constant     0.1827270722E-05
 lbfgs> Final DNEB force constant     0.1827270722E-05
 lbfgs> Final DNEB force constant     0.1827270722E-05
 lbfgs> Final DNEB force constant     0.1740257831E-05
 lbfgs> Final DNEB force constant     0.1740257831E-05
 lbfgs> Final DNEB force constant     0.1740257831E-05
 lbfgs> Final DNEB force constant     0.1740257831E-05
 lbfgs> Final DNEB force constant     0.1740257831E-05
 lbfgs> Final DNEB force constant     0.1657388410E-05
 lbfgs> Final DNEB force constant     0.1657388410E-05
 lbfgs> Final DNEB force constant     0.1657388410E-05
 lbfgs> Final DNEB force constant     0.1657388410E-05
 lbfgs> Final DNEB force constant     0.1657388410E-05
 lbfgs> Final DNEB force constant     0.1578465153E-05
 lbfgs> Final DNEB force constant     0.1578465153E-05
 lbfgs> Final DNEB force constant     0.1578465153E-05
 lbfgs> Final DNEB force constant     0.1578465153E-05
 lbfgs> Final DNEB force constant     0.1578465153E-05
 lbfgs> Final DNEB force constant     0.1503300145E-05
 lbfgs> Final DNEB force constant     0.1503300145E-05
 lbfgs> Final DNEB force constant     0.1503300145E-05
 lbfgs> Final DNEB force constant     0.1503300145E-05
 lbfgs> Final DNEB force constant     0.1503300145E-05
 lbfgs> Final DNEB force constant     0.1431714424E-05
 lbfgs> Final DNEB force constant     0.1431714424E-05
 lbfgs> Final DNEB force constant     0.1431714424E-05
 lbfgs> Final DNEB force constant     0.1431714424E-05
 lbfgs> Final DNEB force constant     0.1431714424E-05
 lbfgs> Final DNEB force constant     0.1363537547E-05
 lbfgs> Final DNEB force constant     0.1363537547E-05
 lbfgs> Final DNEB force constant     0.1363537547E-05
 lbfgs> Final DNEB force constant     0.1363537547E-05
 lbfgs> Final DNEB force constant     0.1363537547E-05
 lbfgs> Final DNEB force constant     0.1298607188E-05
 lbfgs> Final DNEB force constant     0.1298607188E-05
 lbfgs> Final DNEB force constant     0.1298607188E-05
 lbfgs> Final DNEB force constant     0.1298607188E-05
 lbfgs> Final DNEB force constant     0.1298607188E-05
 lbfgs> Final DNEB force constant     0.1236768750E-05
 lbfgs> Final DNEB force constant     0.1236768750E-05
 lbfgs> Final DNEB force constant     0.1236768750E-05
 lbfgs> Final DNEB force constant     0.1236768750E-05
 lbfgs> Final DNEB force constant     0.1236768750E-05
 lbfgs> Final DNEB force constant     0.1177875000E-05
 lbfgs> Final DNEB force constant     0.1177875000E-05
 lbfgs> Final DNEB force constant     0.1177875000E-05
 lbfgs> Final DNEB force constant     0.1177875000E-05
 lbfgs> Final DNEB force constant     0.1177875000E-05
 lbfgs> Final DNEB force constant     0.1121785714E-05
 lbfgs> Final DNEB force constant     0.1121785714E-05
 lbfgs> Final DNEB force constant     0.1121785714E-05
 lbfgs> Final DNEB force constant     0.1121785714E-05
 lbfgs> Final DNEB force constant     0.1121785714E-05
 lbfgs> Final DNEB force constant     0.1068367347E-05
 lbfgs> Final DNEB force constant     0.1068367347E-05
 lbfgs> Final DNEB force constant     0.1068367347E-05
 lbfgs> Final DNEB force constant     0.1068367347E-05
 lbfgs> Final DNEB force constant     0.1068367347E-05
 lbfgs> Final DNEB force constant     0.1017492711E-05
 lbfgs> Final DNEB force constant     0.1017492711E-05
 lbfgs> Final DNEB force constant     0.1017492711E-05
 lbfgs> Final DNEB force constant     0.1017492711E-05
 lbfgs> Final DNEB force constant     0.1017492711E-05
 lbfgs> Final DNEB force constant     0.9690406775E-06
 lbfgs> Final DNEB force constant     0.9690406775E-06
 lbfgs> Final DNEB force constant     0.9690406775E-06
 lbfgs> Final DNEB force constant     0.9690406775E-06
 lbfgs> Final DNEB force constant     0.9690406775E-06
 lbfgs> Final DNEB force constant     0.9228958833E-06
 lbfgs> Final DNEB force constant     0.9228958833E-06
 lbfgs> Final DNEB force constant     0.9228958833E-06
 lbfgs> Final DNEB force constant     0.9228958833E-06
 lbfgs> Final DNEB force constant     0.9228958833E-06
 lbfgs> Final DNEB force constant     0.8789484603E-06
 lbfgs> Final DNEB force constant     0.8789484603E-06
 lbfgs> Final DNEB force constant     0.8789484603E-06
 lbfgs> Final DNEB force constant     0.8789484603E-06
 lbfgs> Final DNEB force constant     0.8789484603E-06
 lbfgs> Final DNEB force constant     0.8370937717E-06
 lbfgs> Final DNEB force constant     0.8370937717E-06
 lbfgs> Final DNEB force constant     0.8370937717E-06
 lbfgs> Final DNEB force constant     0.8370937717E-06
 lbfgs> Final DNEB force constant     0.8370937717E-06
 lbfgs> Final DNEB force constant     0.7972321636E-06
 lbfgs> Final DNEB force constant     0.7972321636E-06
 lbfgs> Final DNEB force constant     0.7972321636E-06
 lbfgs> Final DNEB force constant     0.7972321636E-06
 lbfgs> Final DNEB force constant     0.7972321636E-06
 lbfgs> Final DNEB force constant     0.7592687272E-06
 lbfgs> Final DNEB force constant     0.7592687272E-06
 lbfgs> Final DNEB force constant     0.7592687272E-06
 lbfgs> Final DNEB force constant     0.7592687272E-06
 lbfgs> Final DNEB force constant     0.7592687272E-06
 lbfgs> Final DNEB force constant     0.7231130735E-06
 lbfgs> Final DNEB force constant     0.7231130735E-06
 lbfgs> Final DNEB force constant     0.7231130735E-06
 lbfgs> Final DNEB force constant     0.7231130735E-06
 lbfgs> Final DNEB force constant     0.7231130735E-06
 lbfgs> Final DNEB force constant     0.6886791176E-06
 lbfgs> Final DNEB force constant     0.6886791176E-06
 lbfgs> Final DNEB force constant     0.6886791176E-06
 lbfgs> Final DNEB force constant     0.6886791176E-06
 lbfgs> Final DNEB force constant     0.6886791176E-06
 lbfgs> Final DNEB force constant     0.6558848739E-06
 lbfgs> Final DNEB force constant     0.6558848739E-06
 lbfgs> Final DNEB force constant     0.6558848739E-06
 lbfgs> Final DNEB force constant     0.6558848739E-06
 lbfgs> Final DNEB force constant     0.6558848739E-06
 lbfgs> Final DNEB force constant     0.6246522609E-06
 lbfgs> Final DNEB force constant     0.6246522609E-06
 lbfgs> Final DNEB force constant     0.6246522609E-06
 lbfgs> Final DNEB force constant     0.6246522609E-06
 lbfgs> Final DNEB force constant     0.6246522609E-06
 lbfgs> Final DNEB force constant     0.5949069151E-06
 lbfgs> Final DNEB force constant     0.5949069151E-06
 lbfgs> Final DNEB force constant     0.5949069151E-06
 lbfgs> Final DNEB force constant     0.5949069151E-06
 lbfgs> Final DNEB force constant     0.5949069151E-06
 lbfgs> Final DNEB force constant     0.5665780144E-06
 lbfgs> Final DNEB force constant     0.5665780144E-06
 lbfgs> Final DNEB force constant     0.5665780144E-06
 lbfgs> Final DNEB force constant     0.5665780144E-06
 lbfgs> Final DNEB force constant     0.5665780144E-06
 lbfgs> Final DNEB force constant     0.5395981090E-06
 lbfgs> Final DNEB force constant     0.5395981090E-06
 lbfgs> Final DNEB force constant     0.5395981090E-06
 lbfgs> Final DNEB force constant     0.5395981090E-06
 lbfgs> Final DNEB force constant     0.5395981090E-06
 lbfgs> Final DNEB force constant     0.5139029609E-06
 lbfgs> Final DNEB force constant     0.5139029609E-06
 lbfgs> Final DNEB force constant     0.5139029609E-06
 lbfgs> Final DNEB force constant     0.5139029609E-06
 lbfgs> Final DNEB force constant     0.5139029609E-06
 lbfgs> Final DNEB force constant     0.4894313914E-06
 lbfgs> Final DNEB force constant     0.4894313914E-06
 lbfgs> Final DNEB force constant     0.4894313914E-06
 lbfgs> Final DNEB force constant     0.4894313914E-06
 lbfgs> Final DNEB force constant     0.4894313914E-06
 lbfgs> Final DNEB force constant     0.4661251346E-06
 lbfgs> Final DNEB force constant     0.4661251346E-06
 lbfgs> Final DNEB force constant     0.4661251346E-06
 lbfgs> Final DNEB force constant     0.4661251346E-06
 lbfgs> Final DNEB force constant     0.4661251346E-06
 lbfgs> Final DNEB force constant     0.4439286996E-06
 lbfgs> Final DNEB force constant     0.4439286996E-06
 lbfgs> Final DNEB force constant     0.4439286996E-06
 lbfgs> Final DNEB force constant     0.4439286996E-06
 lbfgs> Final DNEB force constant     0.4439286996E-06
 lbfgs> Final DNEB force constant     0.4227892378E-06
 lbfgs> Final DNEB force constant     0.4227892378E-06
 lbfgs> Final DNEB force constant     0.4227892378E-06
 lbfgs> Final DNEB force constant     0.4227892378E-06
 lbfgs> Final DNEB force constant     0.4227892378E-06
 lbfgs> Final DNEB force constant     0.4026564169E-06
 lbfgs> Final DNEB force constant     0.4026564169E-06
 lbfgs> Final DNEB force constant     0.4026564169E-06
 lbfgs> Final DNEB force constant     0.4026564169E-06
 lbfgs> Final DNEB force constant     0.4026564169E-06
 lbfgs> Final DNEB force constant     0.3834823018E-06
 lbfgs> Final DNEB force constant     0.3834823018E-06
 lbfgs> Final DNEB force constant     0.3834823018E-06
 lbfgs> Final DNEB force constant     0.3834823018E-06
 lbfgs> Final DNEB force constant     0.3834823018E-06
 lbfgs> Final DNEB force constant     0.3652212398E-06
 lbfgs> Final DNEB force constant     0.3652212398E-06
 lbfgs> Final DNEB force constant     0.3652212398E-06
 lbfgs> Final DNEB force constant     0.3652212398E-06
 lbfgs> Final DNEB force constant     0.3652212398E-06
 lbfgs> Final DNEB force constant     0.3478297522E-06
 lbfgs> Final DNEB force constant     0.3478297522E-06
 lbfgs> Final DNEB force constant     0.3478297522E-06
 lbfgs> Final DNEB force constant     0.3478297522E-06
 lbfgs> Final DNEB force constant     0.3478297522E-06
 lbfgs> Final DNEB force constant     0.3312664307E-06
 lbfgs> Final DNEB force constant     0.3312664307E-06
 lbfgs> Final DNEB force constant     0.3312664307E-06
 lbfgs> Final DNEB force constant     0.3312664307E-06
 lbfgs> Final DNEB force constant     0.3312664307E-06
 lbfgs> Final DNEB force constant     0.3154918387E-06
 lbfgs> Final DNEB force constant     0.3154918387E-06
 lbfgs> Final DNEB force constant     0.3154918387E-06
 lbfgs> Final DNEB force constant     0.3154918387E-06
 lbfgs> Final DNEB force constant     0.3154918387E-06
 lbfgs> Final DNEB force constant     0.3004684179E-06
 lbfgs> Final DNEB force constant     0.3004684179E-06
 lbfgs> Final DNEB force constant     0.3004684179E-06
 lbfgs> Final DNEB force constant     0.3004684179E-06
 lbfgs> Final DNEB force constant     0.3004684179E-06
 lbfgs> Final DNEB force constant     0.2861603980E-06
 lbfgs> Final DNEB force constant     0.2861603980E-06
 lbfgs> Final DNEB force constant     0.2861603980E-06
 lbfgs> Final DNEB force constant     0.2861603980E-06
 lbfgs> Final DNEB force constant     0.2861603980E-06
 lbfgs> Final DNEB force constant     0.2725337123E-06
 lbfgs> Final DNEB force constant     0.2725337123E-06
 lbfgs> Final DNEB force constant     0.2725337123E-06
 lbfgs> Final DNEB force constant     0.2725337123E-06
 lbfgs> Final DNEB force constant     0.2725337123E-06
 lbfgs> Final DNEB force constant     0.2595559165E-06
 lbfgs> Final DNEB force constant     0.2595559165E-06
 lbfgs> Final DNEB force constant     0.2595559165E-06
 lbfgs> Final DNEB force constant     0.2595559165E-06
 lbfgs> Final DNEB force constant     0.2595559165E-06
 lbfgs> Final DNEB force constant     0.2471961110E-06
 lbfgs> Final DNEB force constant     0.2471961110E-06
 lbfgs> Final DNEB force constant     0.2471961110E-06
 lbfgs> Final DNEB force constant     0.2471961110E-06
 lbfgs> Final DNEB force constant     0.2471961110E-06
 lbfgs> Final DNEB force constant     0.2354248676E-06
 lbfgs> Final DNEB force constant     0.2354248676E-06
 lbfgs> Final DNEB force constant     0.2354248676E-06
 lbfgs> Final DNEB force constant     0.2354248676E-06
 lbfgs> Final DNEB force constant     0.2354248676E-06
 lbfgs> Final DNEB force constant     0.2242141596E-06
 lbfgs> Final DNEB force constant     0.2242141596E-06
 lbfgs> Final DNEB force constant     0.2242141596E-06
 lbfgs> Final DNEB force constant     0.2242141596E-06
 lbfgs> Final DNEB force constant     0.2242141596E-06
 lbfgs> Final DNEB force constant     0.2135372949E-06
 lbfgs> Final DNEB force constant     0.2135372949E-06
 lbfgs> Final DNEB force constant     0.2135372949E-06
 lbfgs> Final DNEB force constant     0.2135372949E-06
 lbfgs> Final DNEB force constant     0.2135372949E-06
 lbfgs> Final DNEB force constant     0.2033688522E-06
 lbfgs> Final DNEB force constant     0.2033688522E-06
 lbfgs> Final DNEB force constant     0.2033688522E-06
 lbfgs> Final DNEB force constant     0.2033688522E-06
 lbfgs> Final DNEB force constant     0.2033688522E-06
 lbfgs> Final DNEB force constant     0.1936846212E-06
 lbfgs> Final DNEB force constant     0.1936846212E-06
 lbfgs> Final DNEB force constant     0.1936846212E-06
 lbfgs> Final DNEB force constant     0.1936846212E-06
 lbfgs> Final DNEB force constant     0.1936846212E-06
 lbfgs> Final DNEB force constant     0.1844615440E-06
 lbfgs> Final DNEB force constant     0.1844615440E-06
 lbfgs> Final DNEB force constant     0.1844615440E-06
 lbfgs> Final DNEB force constant     0.1844615440E-06
 lbfgs> Final DNEB force constant     0.1844615440E-06
 lbfgs> Final DNEB force constant     0.1756776609E-06
 lbfgs> Final DNEB force constant     0.1756776609E-06
 lbfgs> Final DNEB force constant     0.1756776609E-06
 lbfgs> Final DNEB force constant     0.1756776609E-06
 lbfgs> Final DNEB force constant     0.1756776609E-06
 lbfgs> Final DNEB force constant     0.1673120580E-06
 lbfgs> Final DNEB force constant     0.1673120580E-06
 lbfgs> Final DNEB force constant     0.1673120580E-06
 lbfgs> Final DNEB force constant     0.1673120580E-06
 lbfgs> Final DNEB force constant     0.1673120580E-06
 lbfgs> Final DNEB force constant     0.1593448172E-06
 lbfgs> Final DNEB force constant     0.1593448172E-06
 lbfgs> Final DNEB force constant     0.1593448172E-06
 lbfgs> Final DNEB force constant     0.1593448172E-06
 lbfgs> Final DNEB force constant     0.1593448172E-06
 lbfgs> Final DNEB force constant     0.1517569687E-06
 lbfgs> Final DNEB force constant     0.1517569687E-06
 lbfgs> Final DNEB force constant     0.1517569687E-06
 lbfgs> Final DNEB force constant     0.1517569687E-06
 lbfgs> Final DNEB force constant     0.1517569687E-06
 lbfgs> Final DNEB force constant     0.1445304464E-06
 lbfgs> Final DNEB force constant     0.1445304464E-06
 lbfgs> Final DNEB force constant     0.1445304464E-06
 lbfgs> Final DNEB force constant     0.1445304464E-06
 lbfgs> Final DNEB force constant     0.1445304464E-06
 lbfgs> Final DNEB force constant     0.1376480442E-06
 lbfgs> Final DNEB force constant     0.1376480442E-06
 lbfgs> Final DNEB force constant     0.1376480442E-06
 lbfgs> Final DNEB force constant     0.1376480442E-06
 lbfgs> Final DNEB force constant     0.1376480442E-06
 lbfgs> Final DNEB force constant     0.1310933754E-06
 lbfgs> Final DNEB force constant     0.1310933754E-06
 lbfgs> Final DNEB force constant     0.1310933754E-06
 lbfgs> Final DNEB force constant     0.1310933754E-06
 lbfgs> Final DNEB force constant     0.1310933754E-06
 lbfgs> Final DNEB force constant     0.1248508338E-06
 lbfgs> Final DNEB force constant     0.1248508338E-06
 lbfgs> Final DNEB force constant     0.1248508338E-06
 lbfgs> Final DNEB force constant     0.1248508338E-06
 lbfgs> Final DNEB force constant     0.1248508338E-06
 lbfgs> Final DNEB force constant     0.1189055560E-06
 lbfgs> Final DNEB force constant     0.1189055560E-06
 lbfgs> Final DNEB force constant     0.1189055560E-06
 lbfgs> Final DNEB force constant     0.1189055560E-06
 lbfgs> Final DNEB force constant     0.1189055560E-06
 lbfgs> Final DNEB force constant     0.1132433866E-06
 lbfgs> Final DNEB force constant     0.1132433866E-06
 lbfgs> Final DNEB force constant     0.1132433866E-06
 lbfgs> Final DNEB force constant     0.1132433866E-06
 lbfgs> Final DNEB force constant     0.1132433866E-06
 lbfgs> Final DNEB force constant     0.1078508444E-06
 lbfgs> Final DNEB force constant     0.1078508444E-06
 lbfgs> Final DNEB force constant     0.1078508444E-06
 lbfgs> Final DNEB force constant     0.1078508444E-06
 lbfgs> Final DNEB force constant     0.1078508444E-06
 lbfgs> Final DNEB force constant     0.1027150899E-06
 lbfgs> Final DNEB force constant     0.1027150899E-06
 lbfgs> Final DNEB force constant     0.1027150899E-06
 lbfgs> Final DNEB force constant     0.1027150899E-06
 lbfgs> Final DNEB force constant     0.1027150899E-06
 lbfgs> Final DNEB force constant     0.9782389515E-07
 lbfgs> Final DNEB force constant     0.9782389515E-07
 lbfgs> Final DNEB force constant     0.9782389515E-07
 lbfgs> Final DNEB force constant     0.9782389515E-07
 lbfgs> Final DNEB force constant     0.9782389515E-07
 lbfgs> Final DNEB force constant     0.9316561443E-07
 lbfgs> Final DNEB force constant     0.9316561443E-07
 lbfgs> Final DNEB force constant     0.9316561443E-07
 lbfgs> Final DNEB force constant     0.9316561443E-07
 lbfgs> Final DNEB force constant     0.9316561443E-07
 lbfgs> Final DNEB force constant     0.8872915660E-07
 lbfgs> Final DNEB force constant     0.8872915660E-07
 lbfgs> Final DNEB force constant     0.8872915660E-07
 lbfgs> Final DNEB force constant     0.8872915660E-07
 lbfgs> Final DNEB force constant     0.8872915660E-07
 lbfgs> Final DNEB force constant     0.8450395867E-07
 lbfgs> Final DNEB force constant     0.8450395867E-07
 lbfgs> Final DNEB force constant     0.8450395867E-07
 lbfgs> Final DNEB force constant     0.8450395867E-07
 lbfgs> Final DNEB force constant     0.8450395867E-07
 lbfgs> Final DNEB force constant     0.8047996063E-07
 lbfgs> Final DNEB force constant     0.8047996063E-07
 lbfgs> Final DNEB force constant     0.8047996063E-07
 lbfgs> Final DNEB force constant     0.8047996063E-07
 lbfgs> Final DNEB force constant     0.8047996063E-07
 lbfgs> Final DNEB force constant     0.7664758156E-07
 lbfgs> Final DNEB force constant     0.7664758156E-07
 lbfgs> Final DNEB force constant     0.7664758156E-07
 lbfgs> Final DNEB force constant     0.7664758156E-07
 lbfgs> Final DNEB force constant     0.7664758156E-07
 lbfgs> Final DNEB force constant     0.7299769672E-07
 lbfgs> Final DNEB force constant     0.7299769672E-07
 lbfgs> Final DNEB force constant     0.7299769672E-07
 lbfgs> Final DNEB force constant     0.7299769672E-07
 lbfgs> Final DNEB force constant     0.7299769672E-07
 lbfgs> Final DNEB force constant     0.6952161592E-07
 lbfgs> Final DNEB force constant     0.6952161592E-07
 lbfgs> Final DNEB force constant     0.6952161592E-07
 lbfgs> Final DNEB force constant     0.6952161592E-07
 lbfgs> Final DNEB force constant     0.6952161592E-07
 lbfgs> Final DNEB force constant     0.6621106279E-07
 lbfgs> Final DNEB force constant     0.6621106279E-07
 lbfgs> Final DNEB force constant     0.6621106279E-07
 lbfgs> Final DNEB force constant     0.6621106279E-07
 lbfgs> Final DNEB force constant     0.6621106279E-07
 lbfgs> Final DNEB force constant     0.6305815503E-07
 lbfgs> Final DNEB force constant     0.6305815503E-07
 lbfgs> Final DNEB force constant     0.6305815503E-07
 lbfgs> Final DNEB force constant     0.6305815503E-07
 lbfgs> Final DNEB force constant     0.6305815503E-07
 lbfgs> Final DNEB force constant     0.6005538575E-07
 lbfgs> Final DNEB force constant     0.6005538575E-07
 lbfgs> Final DNEB force constant     0.6005538575E-07
 lbfgs> Final DNEB force constant     0.6005538575E-07
 lbfgs> Final DNEB force constant     0.6005538575E-07
 lbfgs> Final DNEB force constant     0.5719560547E-07
 lbfgs> Final DNEB force constant     0.5719560547E-07
 lbfgs> Final DNEB force constant     0.5719560547E-07
 lbfgs> Final DNEB force constant     0.5719560547E-07
 lbfgs> Final DNEB force constant     0.5719560547E-07
 lbfgs> Final DNEB force constant     0.5447200521E-07
 lbfgs> Final DNEB force constant     0.5447200521E-07
 lbfgs> Final DNEB force constant     0.5447200521E-07
 lbfgs> Final DNEB force constant     0.5447200521E-07
 lbfgs> Final DNEB force constant     0.5447200521E-07
 lbfgs> Final DNEB force constant     0.5187810020E-07
 lbfgs> Final DNEB force constant     0.5187810020E-07
 lbfgs> Final DNEB force constant     0.5187810020E-07
 lbfgs> Final DNEB force constant     0.5187810020E-07
 lbfgs> Final DNEB force constant     0.5187810020E-07
 lbfgs> Final DNEB force constant     0.4940771448E-07
 lbfgs> Final DNEB force constant     0.4940771448E-07
 lbfgs> Final DNEB force constant     0.4940771448E-07
 lbfgs> Final DNEB force constant     0.4940771448E-07
 lbfgs> Final DNEB force constant     0.4940771448E-07
 lbfgs> Final DNEB force constant     0.4705496617E-07
 lbfgs> Final DNEB force constant     0.4705496617E-07
 lbfgs> Final DNEB force constant     0.4705496617E-07
 lbfgs> Final DNEB force constant     0.4705496617E-07
 lbfgs> Final DNEB force constant     0.4705496617E-07
 lbfgs> Final DNEB force constant     0.4481425349E-07
 lbfgs> Final DNEB force constant     0.4481425349E-07
 lbfgs> Final DNEB force constant     0.4481425349E-07
 lbfgs> Final DNEB force constant     0.4481425349E-07
 lbfgs> Final DNEB force constant     0.4481425349E-07
 lbfgs> Final DNEB force constant     0.4268024142E-07
 lbfgs> Final DNEB force constant     0.4268024142E-07
 lbfgs> Final DNEB force constant     0.4268024142E-07
 lbfgs> Final DNEB force constant     0.4268024142E-07
 lbfgs> Final DNEB force constant     0.4268024142E-07
 lbfgs> Final DNEB force constant     0.4064784897E-07
 lbfgs> Final DNEB force constant     0.4064784897E-07
 lbfgs> Final DNEB force constant     0.4064784897E-07
 lbfgs> Final DNEB force constant     0.4064784897E-07
 lbfgs> Final DNEB force constant     0.4064784897E-07
 lbfgs> Final DNEB force constant     0.3871223712E-07
 lbfgs> Final DNEB force constant     0.3871223712E-07
 lbfgs> Final DNEB force constant     0.3871223712E-07
 lbfgs> Final DNEB force constant     0.3871223712E-07
 lbfgs> Final DNEB force constant     0.3871223712E-07
 lbfgs> Final DNEB force constant     0.3686879726E-07
 lbfgs> Final DNEB force constant     0.3686879726E-07
 lbfgs> Final DNEB force constant     0.3686879726E-07
 lbfgs> Final DNEB force constant     0.3686879726E-07
 lbfgs> Final DNEB force constant     0.3686879726E-07
 lbfgs> Final DNEB force constant     0.3511314024E-07
 lbfgs> Final DNEB force constant     0.3511314024E-07
 lbfgs> Final DNEB force constant     0.3511314024E-07
 lbfgs> Final DNEB force constant     0.3511314024E-07
 lbfgs> Final DNEB force constant     0.3511314024E-07
 lbfgs> Final DNEB force constant     0.3344108595E-07
 lbfgs> Final DNEB force constant     0.3344108595E-07
 lbfgs> Final DNEB force constant     0.3344108595E-07
 lbfgs> Final DNEB force constant     0.3344108595E-07
 lbfgs> Final DNEB force constant     0.3344108595E-07
 lbfgs> Final DNEB force constant     0.3184865328E-07
 lbfgs> Final DNEB force constant     0.3184865328E-07
 lbfgs> Final DNEB force constant     0.3184865328E-07
 lbfgs> Final DNEB force constant     0.3184865328E-07
 lbfgs> Final DNEB force constant     0.3184865328E-07
 lbfgs> Final DNEB force constant     0.3033205075E-07
 lbfgs> Final DNEB force constant     0.3033205075E-07
 lbfgs> Final DNEB force constant     0.3033205075E-07
 lbfgs> Final DNEB force constant     0.3033205075E-07
 lbfgs> Final DNEB force constant     0.3033205075E-07
 lbfgs> Final DNEB force constant     0.2888766738E-07
 lbfgs> Final DNEB force constant     0.2888766738E-07
 lbfgs> Final DNEB force constant     0.2888766738E-07
 lbfgs> Final DNEB force constant     0.2888766738E-07
 lbfgs> Final DNEB force constant     0.2888766738E-07
 lbfgs> Final DNEB force constant     0.2751206417E-07
 lbfgs> Final DNEB force constant     0.2751206417E-07
 lbfgs> Final DNEB force constant     0.2751206417E-07
 lbfgs> Final DNEB force constant     0.2751206417E-07
 lbfgs> Final DNEB force constant     0.2751206417E-07
 lbfgs> Final DNEB force constant     0.2620196587E-07
 lbfgs> Final DNEB force constant     0.2620196587E-07
 lbfgs> Final DNEB force constant     0.2620196587E-07
 lbfgs> Final DNEB force constant     0.2620196587E-07
 lbfgs> Final DNEB force constant     0.2620196587E-07
 lbfgs> Final DNEB force constant     0.2495425321E-07
 lbfgs> Final DNEB force constant     0.2495425321E-07
 lbfgs> Final DNEB force constant     0.2495425321E-07
 lbfgs> Final DNEB force constant     0.2495425321E-07
 lbfgs> Final DNEB force constant     0.2495425321E-07
 lbfgs> Final DNEB force constant     0.2376595544E-07
 lbfgs> Final DNEB force constant     0.2376595544E-07
 lbfgs> Final DNEB force constant     0.2376595544E-07
 lbfgs> Final DNEB force constant     0.2376595544E-07
 lbfgs> Final DNEB force constant     0.2376595544E-07
 lbfgs> Final DNEB force constant     0.2263424328E-07
 lbfgs> Final DNEB force constant     0.2263424328E-07
 lbfgs> Final DNEB force constant     0.2263424328E-07
 lbfgs> Final DNEB force constant     0.2263424328E-07
 lbfgs> Final DNEB force constant     0.2263424328E-07
 lbfgs> Final DNEB force constant     0.2155642217E-07
 lbfgs> Final DNEB force constant     0.2155642217E-07
 lbfgs> Final DNEB force constant     0.2155642217E-07
 lbfgs> Final DNEB force constant     0.2155642217E-07
 lbfgs> Final DNEB force constant     0.2155642217E-07
 lbfgs> Final DNEB force constant     0.2052992588E-07
 lbfgs> Final DNEB force constant     0.2052992588E-07
 lbfgs> Final DNEB force constant     0.2052992588E-07
 lbfgs> Final DNEB force constant     0.2052992588E-07
 lbfgs> Final DNEB force constant     0.2052992588E-07
 lbfgs> Final DNEB force constant     0.1955231036E-07
 lbfgs> Final DNEB force constant     0.1955231036E-07
 lbfgs> Final DNEB force constant     0.1955231036E-07
 lbfgs> Final DNEB force constant     0.1955231036E-07
 lbfgs> Final DNEB force constant     0.1955231036E-07
 lbfgs> Final DNEB force constant     0.1862124796E-07
 lbfgs> Final DNEB force constant     0.1862124796E-07
 lbfgs> Final DNEB force constant     0.1862124796E-07
 lbfgs> Final DNEB force constant     0.1862124796E-07
 lbfgs> Final DNEB force constant     0.1862124796E-07
 lbfgs> Final DNEB force constant     0.1773452187E-07
 lbfgs> Final DNEB force constant     0.1773452187E-07
 lbfgs> Final DNEB force constant     0.1773452187E-07
 lbfgs> Final DNEB force constant     0.1773452187E-07
 lbfgs> Final DNEB force constant     0.1773452187E-07
 lbfgs> Final DNEB force constant     0.1689002082E-07
 lbfgs> Final DNEB force constant     0.1689002082E-07
 lbfgs> Final DNEB force constant     0.1689002082E-07
 lbfgs> Final DNEB force constant     0.1689002082E-07
 lbfgs> Final DNEB force constant     0.1689002082E-07
 lbfgs> Final DNEB force constant     0.1608573412E-07
 lbfgs> Final DNEB force constant     0.1608573412E-07
 lbfgs> Final DNEB force constant     0.1608573412E-07
 lbfgs> Final DNEB force constant     0.1608573412E-07
 lbfgs> Final DNEB force constant     0.1608573412E-07
 lbfgs> Final DNEB force constant     0.1531974678E-07
 lbfgs> Final DNEB force constant     0.1531974678E-07
 lbfgs> Final DNEB force constant     0.1531974678E-07
 lbfgs> Final DNEB force constant     0.1531974678E-07
 lbfgs> Final DNEB force constant     0.1531974678E-07
 lbfgs> Final DNEB force constant     0.1459023503E-07
 lbfgs> Final DNEB force constant     0.1459023503E-07
 lbfgs> Final DNEB force constant     0.1459023503E-07
 lbfgs> Final DNEB force constant     0.1459023503E-07
 lbfgs> Final DNEB force constant     0.1459023503E-07
 lbfgs> Final DNEB force constant     0.1389546193E-07
 lbfgs> Final DNEB force constant     0.1389546193E-07
 lbfgs> Final DNEB force constant     0.1389546193E-07
 lbfgs> Final DNEB force constant     0.1389546193E-07
 lbfgs> Final DNEB force constant     0.1389546193E-07
 lbfgs> Final DNEB force constant     0.1323377327E-07
 lbfgs> Final DNEB force constant     0.1323377327E-07
 lbfgs> Final DNEB force constant     0.1323377327E-07
 lbfgs> Final DNEB force constant     0.1323377327E-07
 lbfgs> Final DNEB force constant     0.1323377327E-07
 lbfgs> Final DNEB force constant     0.1260359359E-07
 lbfgs> Final DNEB force constant     0.1260359359E-07
 lbfgs> Final DNEB force constant     0.1260359359E-07
 lbfgs> Final DNEB force constant     0.1260359359E-07
 lbfgs> Final DNEB force constant     0.1260359359E-07
 lbfgs> Final DNEB force constant     0.1200342247E-07
 lbfgs> Final DNEB force constant     0.1200342247E-07
 lbfgs> Final DNEB force constant     0.1200342247E-07
 lbfgs> Final DNEB force constant     0.1200342247E-07
 lbfgs> Final DNEB force constant     0.1200342247E-07
 lbfgs> Final DNEB force constant     0.1143183092E-07
 lbfgs> Final DNEB force constant     0.1143183092E-07
 lbfgs> Final DNEB force constant     0.1143183092E-07
 lbfgs> Final DNEB force constant     0.1143183092E-07
 lbfgs> Final DNEB force constant     0.1143183092E-07
 lbfgs> Final DNEB force constant     0.1088745802E-07
 lbfgs> Final DNEB force constant     0.1088745802E-07
 lbfgs> Final DNEB force constant     0.1088745802E-07
 lbfgs> Final DNEB force constant     0.1088745802E-07
 lbfgs> Final DNEB force constant     0.1088745802E-07
 lbfgs> Final DNEB force constant     0.1036900764E-07
 lbfgs> Final DNEB force constant     0.1036900764E-07
 lbfgs> Final DNEB force constant     0.1036900764E-07
 lbfgs> Final DNEB force constant     0.1036900764E-07
 lbfgs> Final DNEB force constant     0.1036900764E-07
 lbfgs> Final DNEB force constant     0.9875245369E-08
 lbfgs> Final DNEB force constant     0.9875245369E-08
 lbfgs> Final DNEB force constant     0.9875245369E-08
 lbfgs> Final DNEB force constant     0.9875245369E-08
 lbfgs> Final DNEB force constant     0.9875245369E-08
 lbfgs> Final DNEB force constant     0.9404995589E-08
 lbfgs> Final DNEB force constant     0.9404995589E-08
 lbfgs> Final DNEB force constant     0.9404995589E-08
 lbfgs> Final DNEB force constant     0.9404995589E-08
 lbfgs> Final DNEB force constant     0.9404995589E-08
 lbfgs> Final DNEB force constant     0.8957138656E-08
 lbfgs> Final DNEB force constant     0.8957138656E-08
 lbfgs> Final DNEB force constant     0.8957138656E-08
 lbfgs> Final DNEB force constant     0.8957138656E-08
 lbfgs> Final DNEB force constant     0.8957138656E-08
 lbfgs> Final DNEB force constant     0.8530608244E-08
 lbfgs> Final DNEB force constant     0.8530608244E-08
 lbfgs> Final DNEB force constant     0.8530608244E-08
 lbfgs> Final DNEB force constant     0.8530608244E-08
 lbfgs> Final DNEB force constant     0.8530608244E-08
 lbfgs> Final DNEB force constant     0.8124388804E-08
 lbfgs> Final DNEB force constant     0.8124388804E-08
 lbfgs> Final DNEB force constant     0.8124388804E-08
 lbfgs> Final DNEB force constant     0.8124388804E-08
 lbfgs> Final DNEB force constant     0.8124388804E-08
 lbfgs> Final DNEB force constant     0.7737513147E-08
 lbfgs> Final DNEB force constant     0.7737513147E-08
 lbfgs> Final DNEB force constant     0.7737513147E-08
 lbfgs> Final DNEB force constant     0.7737513147E-08
 lbfgs> Final DNEB force constant     0.7737513147E-08
 lbfgs> Final DNEB force constant     0.7369060140E-08
 lbfgs> Final DNEB force constant     0.7369060140E-08
 lbfgs> Final DNEB force constant     0.7369060140E-08
 lbfgs> Final DNEB force constant     0.7369060140E-08
 lbfgs> Final DNEB force constant     0.7369060140E-08
 lbfgs> Final DNEB force constant     0.7018152514E-08
 lbfgs> Final DNEB force constant     0.7018152514E-08
 lbfgs> Final DNEB force constant     0.7018152514E-08
 lbfgs> Final DNEB force constant     0.7018152514E-08
 lbfgs> Final DNEB force constant     0.7018152514E-08
 lbfgs> Final DNEB force constant     0.6683954775E-08
 lbfgs> Final DNEB force constant     0.6683954775E-08
 lbfgs> Final DNEB force constant     0.6683954775E-08
 lbfgs> Final DNEB force constant     0.6683954775E-08
 lbfgs> Final DNEB force constant     0.6683954775E-08
 lbfgs> Final DNEB force constant     0.6365671214E-08
 lbfgs> Final DNEB force constant     0.6365671214E-08
 lbfgs> Final DNEB force constant     0.6365671214E-08
 lbfgs> Final DNEB force constant     0.6365671214E-08
 lbfgs> Final DNEB force constant     0.6365671214E-08
 lbfgs> Final DNEB force constant     0.6062544014E-08
 lbfgs> Final DNEB force constant     0.6062544014E-08
 lbfgs> Final DNEB force constant     0.6062544014E-08
 lbfgs> Final DNEB force constant     0.6062544014E-08
 lbfgs> Final DNEB force constant     0.6062544014E-08
 lbfgs> Final DNEB force constant     0.5773851442E-08
 lbfgs> Final DNEB force constant     0.5773851442E-08
 lbfgs> Final DNEB force constant     0.5773851442E-08
 lbfgs> Final DNEB force constant     0.5773851442E-08
 lbfgs> Final DNEB force constant     0.5773851442E-08
 lbfgs> Final DNEB force constant     0.5498906135E-08
 lbfgs> Final DNEB force constant     0.5498906135E-08
 lbfgs> Final DNEB force constant     0.5498906135E-08
 lbfgs> Final DNEB force constant     0.5498906135E-08
 lbfgs> Final DNEB force constant     0.5498906135E-08
 lbfgs> Final DNEB force constant     0.5237053462E-08
 lbfgs> Final DNEB force constant     0.5237053462E-08
 lbfgs> Final DNEB force constant     0.5237053462E-08
 lbfgs> Final DNEB force constant     0.5237053462E-08
 lbfgs> Final DNEB force constant     0.5237053462E-08
 lbfgs> Final DNEB force constant     0.4987669964E-08
 lbfgs> Final DNEB force constant     0.4987669964E-08
 lbfgs> Final DNEB force constant     0.4987669964E-08
 lbfgs> Final DNEB force constant     0.4987669964E-08
 lbfgs> Final DNEB force constant     0.4987669964E-08
 lbfgs> Final DNEB force constant     0.4750161870E-08
 lbfgs> Final DNEB force constant     0.4750161870E-08
 lbfgs> Final DNEB force constant     0.4750161870E-08
 lbfgs> Final DNEB force constant     0.4750161870E-08
 lbfgs> Final DNEB force constant     0.4750161870E-08
 lbfgs> Final DNEB force constant     0.4523963686E-08
 lbfgs> Final DNEB force constant     0.4523963686E-08
 lbfgs> Final DNEB force constant     0.4523963686E-08
 lbfgs> Final DNEB force constant     0.4523963686E-08
 lbfgs> Final DNEB force constant     0.4523963686E-08
 lbfgs> Final DNEB force constant     0.4308536844E-08
 lbfgs> Final DNEB force constant     0.4308536844E-08
 lbfgs> Final DNEB force constant     0.4308536844E-08
 lbfgs> Final DNEB force constant     0.4308536844E-08
 lbfgs> Final DNEB force constant     0.4308536844E-08
 lbfgs> Final DNEB force constant     0.4103368423E-08
 lbfgs> Final DNEB force constant     0.4103368423E-08
 lbfgs> Final DNEB force constant     0.4103368423E-08
 lbfgs> Final DNEB force constant     0.4103368423E-08
 lbfgs> Final DNEB force constant     0.4103368423E-08
 lbfgs> Final DNEB force constant     0.3907969926E-08
 lbfgs> Final DNEB force constant     0.3907969926E-08
 lbfgs> Final DNEB force constant     0.3907969926E-08
 lbfgs> Final DNEB force constant     0.3907969926E-08
 lbfgs> Final DNEB force constant     0.3907969926E-08
 lbfgs> Final DNEB force constant     0.3721876120E-08
 lbfgs> Final DNEB force constant     0.3721876120E-08
 lbfgs> Final DNEB force constant     0.3721876120E-08
 lbfgs> Final DNEB force constant     0.3721876120E-08
 lbfgs> Final DNEB force constant     0.3721876120E-08
 lbfgs> Final DNEB force constant     0.3544643924E-08
 lbfgs> Final DNEB force constant     0.3544643924E-08
 lbfgs> Final DNEB force constant     0.3544643924E-08
 lbfgs> Final DNEB force constant     0.3544643924E-08
 lbfgs> Final DNEB force constant     0.3544643924E-08
 lbfgs> Final DNEB force constant     0.3375851356E-08
 lbfgs> Final DNEB force constant     0.3375851356E-08
 lbfgs> Final DNEB force constant     0.3375851356E-08
 lbfgs> Final DNEB force constant     0.3375851356E-08
 lbfgs> Final DNEB force constant     0.3375851356E-08
 lbfgs> Final DNEB force constant     0.3215096530E-08
 lbfgs> Final DNEB force constant     0.3215096530E-08
 lbfgs> Final DNEB force constant     0.3215096530E-08
 lbfgs> Final DNEB force constant     0.3215096530E-08
 lbfgs> Final DNEB force constant     0.3215096530E-08
 lbfgs> Final DNEB force constant     0.3061996695E-08
 lbfgs> Final DNEB force constant     0.3061996695E-08
 lbfgs> Final DNEB force constant     0.3061996695E-08
 lbfgs> Final DNEB force constant     0.3061996695E-08
 lbfgs> Final DNEB force constant     0.3061996695E-08
 lbfgs> Final DNEB force constant     0.2916187329E-08
 lbfgs> Final DNEB force constant     0.2916187329E-08
 lbfgs> Final DNEB force constant     0.2916187329E-08
 lbfgs> Final DNEB force constant     0.2916187329E-08
 lbfgs> Final DNEB force constant     0.2916187329E-08
 lbfgs> Final DNEB force constant     0.2777321265E-08
 lbfgs> Final DNEB force constant     0.2777321265E-08
 lbfgs> Final DNEB force constant     0.2777321265E-08
 lbfgs> Final DNEB force constant     0.2777321265E-08
 lbfgs> Final DNEB force constant     0.2777321265E-08
 lbfgs> Final DNEB force constant     0.2645067872E-08
 lbfgs> Final DNEB force constant     0.2645067872E-08
 lbfgs> Final DNEB force constant     0.2645067872E-08
 lbfgs> Final DNEB force constant     0.2645067872E-08
 lbfgs> Final DNEB force constant     0.2645067872E-08
 lbfgs> Final DNEB force constant     0.2519112259E-08
 lbfgs> Final DNEB force constant     0.2519112259E-08
 lbfgs> Final DNEB force constant     0.2519112259E-08
 lbfgs> Final DNEB force constant     0.2519112259E-08
 lbfgs> Final DNEB force constant     0.2519112259E-08
 lbfgs> Final DNEB force constant     0.2399154532E-08
 lbfgs> Final DNEB force constant     0.2399154532E-08
 lbfgs> Final DNEB force constant     0.2399154532E-08
 lbfgs> Final DNEB force constant     0.2399154532E-08
 lbfgs> Final DNEB force constant     0.2399154532E-08
 lbfgs> Final DNEB force constant     0.2284909078E-08
 lbfgs> Final DNEB force constant     0.2284909078E-08
 lbfgs> Final DNEB force constant     0.2284909078E-08
 lbfgs> Final DNEB force constant     0.2284909078E-08
 lbfgs> Final DNEB force constant     0.2284909078E-08
 lbfgs> Final DNEB force constant     0.2176103884E-08
 lbfgs> Final DNEB force constant     0.2176103884E-08
 lbfgs> Final DNEB force constant     0.2176103884E-08
 lbfgs> Final DNEB force constant     0.2176103884E-08
 lbfgs> Final DNEB force constant     0.2176103884E-08
 lbfgs> Final DNEB force constant     0.2072479890E-08
 lbfgs> Final DNEB force constant     0.2072479890E-08
 lbfgs> Final DNEB force constant     0.2072479890E-08
 lbfgs> Final DNEB force constant     0.2072479890E-08
 lbfgs> Final DNEB force constant     0.2072479890E-08
 lbfgs> Final DNEB force constant     0.1973790371E-08
 lbfgs> Final DNEB force constant     0.1973790371E-08
 lbfgs> Final DNEB force constant     0.1973790371E-08
 lbfgs> Final DNEB force constant     0.1973790371E-08
 lbfgs> Final DNEB force constant     0.1973790371E-08
 lbfgs> Final DNEB force constant     0.1879800353E-08
 lbfgs> Final DNEB force constant     0.1879800353E-08
 lbfgs> Final DNEB force constant     0.1879800353E-08
 lbfgs> Final DNEB force constant     0.1879800353E-08
 lbfgs> Final DNEB force constant     0.1879800353E-08
 lbfgs> Final DNEB force constant     0.1790286051E-08
 lbfgs> Final DNEB force constant     0.1790286051E-08
 lbfgs> Final DNEB force constant     0.1790286051E-08
 lbfgs> Final DNEB force constant     0.1790286051E-08
 lbfgs> Final DNEB force constant     0.1790286051E-08
 lbfgs> Final DNEB force constant     0.1705034334E-08
 lbfgs> Final DNEB force constant     0.1705034334E-08
 lbfgs> Final DNEB force constant     0.1705034334E-08
 lbfgs> Final DNEB force constant     0.1705034334E-08
 lbfgs> Final DNEB force constant     0.1705034334E-08
 lbfgs> Final DNEB force constant     0.1623842223E-08
 lbfgs> Final DNEB force constant     0.1623842223E-08
 lbfgs> Final DNEB force constant     0.1623842223E-08
 lbfgs> Final DNEB force constant     0.1623842223E-08
 lbfgs> Final DNEB force constant     0.1623842223E-08
 lbfgs> Final DNEB force constant     0.1546516403E-08
 lbfgs> Final DNEB force constant     0.1546516403E-08
 lbfgs> Final DNEB force constant     0.1546516403E-08
 lbfgs> Final DNEB force constant     0.1546516403E-08
 lbfgs> Final DNEB force constant     0.1546516403E-08
 lbfgs> Final DNEB force constant     0.1472872765E-08
 lbfgs> Final DNEB force constant     0.1472872765E-08
 lbfgs> Final DNEB force constant     0.1472872765E-08
 lbfgs> Final DNEB force constant     0.1472872765E-08
 lbfgs> Final DNEB force constant     0.1472872765E-08
 lbfgs> Final DNEB force constant     0.1402735966E-08
 lbfgs> Final DNEB force constant     0.1402735966E-08
 lbfgs> Final DNEB force constant     0.1402735966E-08
 lbfgs> Final DNEB force constant     0.1402735966E-08
 lbfgs> Final DNEB force constant     0.1402735966E-08
 lbfgs> Final DNEB force constant     0.1335939015E-08
 lbfgs> Final DNEB force constant     0.1335939015E-08
 lbfgs> Final DNEB force constant     0.1335939015E-08
 lbfgs> Final DNEB force constant     0.1335939015E-08
 lbfgs> Final DNEB force constant     0.1335939015E-08
 lbfgs> Final DNEB force constant     0.1272322872E-08
 lbfgs> Final DNEB force constant     0.1272322872E-08
 lbfgs> Final DNEB force constant     0.1272322872E-08
 lbfgs> Final DNEB force constant     0.1272322872E-08
 lbfgs> Final DNEB force constant     0.1272322872E-08
 lbfgs> Final DNEB force constant     0.1211736068E-08
 lbfgs> Final DNEB force constant     0.1211736068E-08
 lbfgs> Final DNEB force constant     0.1211736068E-08
 lbfgs> Final DNEB force constant     0.1211736068E-08
 lbfgs> Final DNEB force constant     0.1211736068E-08
 lbfgs> Final DNEB force constant     0.1154034351E-08
 lbfgs> Final DNEB force constant     0.1154034351E-08
 lbfgs> Final DNEB force constant     0.1154034351E-08
 lbfgs> Final DNEB force constant     0.1154034351E-08
 lbfgs> Final DNEB force constant     0.1154034351E-08
 lbfgs> Final DNEB force constant     0.1099080334E-08
 lbfgs> Final DNEB force constant     0.1099080334E-08
 lbfgs> Final DNEB force constant     0.1099080334E-08
 lbfgs> Final DNEB force constant     0.1099080334E-08
 lbfgs> Final DNEB force constant     0.1099080334E-08
 lbfgs> Final DNEB force constant     0.1046743175E-08
 lbfgs> Final DNEB force constant     0.1046743175E-08
 lbfgs> Final DNEB force constant     0.1046743175E-08
 lbfgs> Final DNEB force constant     0.1046743175E-08
 lbfgs> Final DNEB force constant     0.1046743175E-08
 lbfgs> Final DNEB force constant     0.9968982623E-09
 lbfgs> Final DNEB force constant     0.9968982623E-09
 lbfgs> Final DNEB force constant     0.9968982623E-09
 lbfgs> Final DNEB force constant     0.9968982623E-09
 lbfgs> Final DNEB force constant     0.9968982623E-09
 lbfgs> Final DNEB force constant     0.9494269165E-09
 lbfgs> Final DNEB force constant     0.9494269165E-09
 lbfgs> Final DNEB force constant     0.9494269165E-09
 lbfgs> Final DNEB force constant     0.9494269165E-09
 lbfgs> Final DNEB force constant     0.9494269165E-09
 lbfgs> Final DNEB force constant     0.9042161110E-09
 lbfgs> Final DNEB force constant     0.9042161110E-09
 lbfgs> Final DNEB force constant     0.9042161110E-09
 lbfgs> Final DNEB force constant     0.9042161110E-09
 lbfgs> Final DNEB force constant     0.9042161110E-09
 lbfgs> Final DNEB force constant     0.8611582009E-09
 lbfgs> Final DNEB force constant     0.8611582009E-09
 lbfgs> Final DNEB force constant     0.8611582009E-09
 lbfgs> Final DNEB force constant     0.8611582009E-09
 lbfgs> Final DNEB force constant     0.8611582009E-09
 lbfgs> Final DNEB force constant     0.8201506675E-09
 lbfgs> Final DNEB force constant     0.8201506675E-09
 lbfgs> Final DNEB force constant     0.8201506675E-09
 lbfgs> Final DNEB force constant     0.8201506675E-09
 lbfgs> Final DNEB force constant     0.8201506675E-09
 lbfgs> Final DNEB force constant     0.7810958738E-09
 lbfgs> Final DNEB force constant     0.7810958738E-09
 lbfgs> Final DNEB force constant     0.7810958738E-09
 lbfgs> Final DNEB force constant     0.7810958738E-09
 lbfgs> Final DNEB force constant     0.7810958738E-09
 lbfgs> Final DNEB force constant     0.7439008322E-09
 lbfgs> Final DNEB force constant     0.7439008322E-09
 lbfgs> Final DNEB force constant     0.7439008322E-09
 lbfgs> Final DNEB force constant     0.7439008322E-09
 lbfgs> Final DNEB force constant     0.7439008322E-09
 lbfgs> Final DNEB force constant     0.7084769831E-09
 lbfgs> Final DNEB force constant     0.7084769831E-09
 lbfgs> Final DNEB force constant     0.7084769831E-09
 lbfgs> Final DNEB force constant     0.7084769831E-09
 lbfgs> Final DNEB force constant     0.7084769831E-09
 lbfgs> Final DNEB force constant     0.6747399839E-09
 lbfgs> Final DNEB force constant     0.6747399839E-09
 lbfgs> Final DNEB force constant     0.6747399839E-09
 lbfgs> Final DNEB force constant     0.6747399839E-09
 lbfgs> Final DNEB force constant     0.6747399839E-09
 lbfgs> Final DNEB force constant     0.6426095085E-09
 lbfgs> Final DNEB force constant     0.6426095085E-09
 lbfgs> Final DNEB force constant     0.6426095085E-09
 lbfgs> Final DNEB force constant     0.6426095085E-09
 lbfgs> Final DNEB force constant     0.6426095085E-09
 lbfgs> Final DNEB force constant     0.6120090557E-09
 lbfgs> Final DNEB force constant     0.6120090557E-09
 lbfgs> Final DNEB force constant     0.6120090557E-09
 lbfgs> Final DNEB force constant     0.6120090557E-09
 lbfgs> Final DNEB force constant     0.6120090557E-09
 lbfgs> Final DNEB force constant     0.5828657673E-09
 lbfgs> Final DNEB force constant     0.5828657673E-09
 lbfgs> Final DNEB force constant     0.5828657673E-09
 lbfgs> Final DNEB force constant     0.5828657673E-09
 lbfgs> Final DNEB force constant     0.5828657673E-09
 lbfgs> Final DNEB force constant     0.5551102546E-09
 lbfgs> Final DNEB force constant     0.5551102546E-09
 lbfgs> Final DNEB force constant     0.5551102546E-09
 lbfgs> Final DNEB force constant     0.5551102546E-09
 lbfgs> Final DNEB force constant     0.5551102546E-09
 lbfgs> Final DNEB force constant     0.5286764329E-09
 lbfgs> Final DNEB force constant     0.5286764329E-09
 lbfgs> Final DNEB force constant     0.5286764329E-09
 lbfgs> Final DNEB force constant     0.5286764329E-09
 lbfgs> Final DNEB force constant     0.5286764329E-09
 lbfgs> Final DNEB force constant     0.5035013647E-09
 lbfgs> Final DNEB force constant     0.5035013647E-09
 lbfgs> Final DNEB force constant     0.5035013647E-09
 lbfgs> Final DNEB force constant     0.5035013647E-09
 lbfgs> Final DNEB force constant     0.5035013647E-09
 lbfgs> Final DNEB force constant     0.4795251092E-09
 lbfgs> Final DNEB force constant     0.4795251092E-09
 lbfgs> Final DNEB force constant     0.4795251092E-09
 lbfgs> Final DNEB force constant     0.4795251092E-09
 lbfgs> Final DNEB force constant     0.4795251092E-09
 lbfgs> Final DNEB force constant     0.4566905802E-09
 lbfgs> Final DNEB force constant     0.4566905802E-09
 lbfgs> Final DNEB force constant     0.4566905802E-09
 lbfgs> Final DNEB force constant     0.4566905802E-09
 lbfgs> Final DNEB force constant     0.4566905802E-09
 lbfgs> Final DNEB force constant     0.4349434097E-09
 lbfgs> Final DNEB force constant     0.4349434097E-09
 lbfgs> Final DNEB force constant     0.4349434097E-09
 lbfgs> Final DNEB force constant     0.4349434097E-09
 lbfgs> Final DNEB force constant     0.4349434097E-09
 lbfgs> Final DNEB force constant     0.4142318188E-09
 lbfgs> Final DNEB force constant     0.4142318188E-09
 lbfgs> Final DNEB force constant     0.4142318188E-09
 lbfgs> Final DNEB force constant     0.4142318188E-09
 lbfgs> Final DNEB force constant     0.4142318188E-09
 lbfgs> Final DNEB force constant     0.3945064941E-09
 lbfgs> Final DNEB force constant     0.3945064941E-09
 lbfgs> Final DNEB force constant     0.3945064941E-09
 lbfgs> Final DNEB force constant     0.3945064941E-09
 lbfgs> Final DNEB force constant     0.3945064941E-09
 lbfgs> Final DNEB force constant     0.3757204706E-09
 lbfgs> Final DNEB force constant     0.3757204706E-09
 lbfgs> Final DNEB force constant     0.3757204706E-09
 lbfgs> Final DNEB force constant     0.3757204706E-09
 lbfgs> Final DNEB force constant     0.3757204706E-09
 lbfgs> Final DNEB force constant     0.3578290196E-09
 lbfgs> Final DNEB force constant     0.3578290196E-09
 lbfgs> Final DNEB force constant     0.3578290196E-09
 lbfgs> Final DNEB force constant     0.3578290196E-09
 lbfgs> Final DNEB force constant     0.3578290196E-09
 lbfgs> Final DNEB force constant     0.3407895425E-09
 lbfgs> Final DNEB force constant     0.3407895425E-09
 lbfgs> Final DNEB force constant     0.3407895425E-09
 lbfgs> Final DNEB force constant     0.3407895425E-09
 lbfgs> Final DNEB force constant     0.3407895425E-09
 lbfgs> Final DNEB force constant     0.3245614690E-09
 lbfgs> Final DNEB force constant     0.3245614690E-09
 lbfgs> Final DNEB force constant     0.3245614690E-09
 lbfgs> Final DNEB force constant     0.3245614690E-09
 lbfgs> Final DNEB force constant     0.3245614690E-09
 lbfgs> Final DNEB force constant     0.3091061610E-09
 lbfgs> Final DNEB force constant     0.3091061610E-09
 lbfgs> Final DNEB force constant     0.3091061610E-09
 lbfgs> Final DNEB force constant     0.3091061610E-09
 lbfgs> Final DNEB force constant     0.3091061610E-09
 lbfgs> Final DNEB force constant     0.2943868200E-09
 lbfgs> Final DNEB force constant     0.2943868200E-09
 lbfgs> Final DNEB force constant     0.2943868200E-09
 lbfgs> Final DNEB force constant     0.2943868200E-09
 lbfgs> Final DNEB force constant     0.2943868200E-09
 lbfgs> Final DNEB force constant     0.2803684000E-09
 lbfgs> Final DNEB force constant     0.2803684000E-09
 lbfgs> Final DNEB force constant     0.2803684000E-09
 lbfgs> Final DNEB force constant     0.2803684000E-09
 lbfgs> Final DNEB force constant     0.2803684000E-09
 lbfgs> Final DNEB force constant     0.2670175238E-09
 lbfgs> Final DNEB force constant     0.2670175238E-09
 lbfgs> Final DNEB force constant     0.2670175238E-09
 lbfgs> Final DNEB force constant     0.2670175238E-09
 lbfgs> Final DNEB force constant     0.2670175238E-09
 lbfgs> Final DNEB force constant     0.2543024036E-09
 lbfgs> Final DNEB force constant     0.2543024036E-09
 lbfgs> Final DNEB force constant     0.2543024036E-09
 lbfgs> Final DNEB force constant     0.2543024036E-09
 lbfgs> Final DNEB force constant     0.2543024036E-09
 lbfgs> Final DNEB force constant     0.2421927653E-09
 lbfgs> Final DNEB force constant     0.2421927653E-09
 lbfgs> Final DNEB force constant     0.2421927653E-09
 lbfgs> Final DNEB force constant     0.2421927653E-09
 lbfgs> Final DNEB force constant     0.2421927653E-09
 lbfgs> Final DNEB force constant     0.2306597765E-09
 lbfgs> Final DNEB force constant     0.2306597765E-09
 lbfgs> Final DNEB force constant     0.2306597765E-09
 lbfgs> Final DNEB force constant     0.2306597765E-09
 lbfgs> Final DNEB force constant     0.2306597765E-09
 lbfgs> Final DNEB force constant     0.2196759776E-09
 lbfgs> Final DNEB force constant     0.2196759776E-09
 lbfgs> Final DNEB force constant     0.2196759776E-09
 lbfgs> Final DNEB force constant     0.2196759776E-09
 lbfgs> Final DNEB force constant     0.2196759776E-09
 lbfgs> Final DNEB force constant     0.2092152168E-09
 lbfgs> Final DNEB force constant     0.2092152168E-09
 lbfgs> Final DNEB force constant     0.2092152168E-09
 lbfgs> Final DNEB force constant     0.2092152168E-09
 lbfgs> Final DNEB force constant     0.2092152168E-09
 lbfgs> Final DNEB force constant     0.1992525874E-09
 lbfgs> Final DNEB force constant     0.1992525874E-09
 lbfgs> Final DNEB force constant     0.1992525874E-09
 lbfgs> Final DNEB force constant     0.1992525874E-09
 lbfgs> Final DNEB force constant     0.1992525874E-09
 lbfgs> Final DNEB force constant     0.1897643690E-09
 lbfgs> Final DNEB force constant     0.1897643690E-09
 lbfgs> Final DNEB force constant     0.1897643690E-09
 lbfgs> Final DNEB force constant     0.1897643690E-09
 lbfgs> Final DNEB force constant     0.1897643690E-09
 lbfgs> Final DNEB force constant     0.1807279704E-09
 lbfgs> Final DNEB force constant     0.1807279704E-09
 lbfgs> Final DNEB force constant     0.1807279704E-09
 lbfgs> Final DNEB force constant     0.1807279704E-09
 lbfgs> Final DNEB force constant     0.1807279704E-09
 lbfgs> Final DNEB force constant     0.1721218766E-09
 lbfgs> Final DNEB force constant     0.1721218766E-09
 lbfgs> Final DNEB force constant     0.1721218766E-09
 lbfgs> Final DNEB force constant     0.1721218766E-09
 lbfgs> Final DNEB force constant     0.1721218766E-09
 lbfgs> Final DNEB force constant     0.1639255968E-09
 lbfgs> Final DNEB force constant     0.1639255968E-09
 lbfgs> Final DNEB force constant     0.1639255968E-09
 lbfgs> Final DNEB force constant     0.1639255968E-09
 lbfgs> Final DNEB force constant     0.1639255968E-09
 lbfgs> Final DNEB force constant     0.1561196160E-09
 lbfgs> Final DNEB force constant     0.1561196160E-09
 lbfgs> Final DNEB force constant     0.1561196160E-09
 lbfgs> Final DNEB force constant     0.1561196160E-09
 lbfgs> Final DNEB force constant     0.1561196160E-09
 lbfgs> Final DNEB force constant     0.1486853485E-09
 lbfgs> Final DNEB force constant     0.1486853485E-09
 lbfgs> Final DNEB force constant     0.1486853485E-09
 lbfgs> Final DNEB force constant     0.1486853485E-09
 lbfgs> Final DNEB force constant     0.1486853485E-09
 lbfgs> Final DNEB force constant     0.1416050939E-09
 lbfgs> Final DNEB force constant     0.1416050939E-09
 lbfgs> Final DNEB force constant     0.1416050939E-09
 lbfgs> Final DNEB force constant     0.1416050939E-09
 lbfgs> Final DNEB force constant     0.1416050939E-09
 lbfgs> Final DNEB force constant     0.1348619941E-09
 lbfgs> Final DNEB force constant     0.1348619941E-09
 lbfgs> Final DNEB force constant     0.1348619941E-09
 lbfgs> Final DNEB force constant     0.1348619941E-09
 lbfgs> Final DNEB force constant     0.1348619941E-09
 lbfgs> Final DNEB force constant     0.1284399944E-09
 lbfgs> Final DNEB force constant     0.1284399944E-09
 lbfgs> Final DNEB force constant     0.1284399944E-09
 lbfgs> Final DNEB force constant     0.1284399944E-09
 lbfgs> Final DNEB force constant     0.1284399944E-09
 lbfgs> Final DNEB force constant     0.1223238042E-09
 lbfgs> Final DNEB force constant     0.1223238042E-09
 lbfgs> Final DNEB force constant     0.1223238042E-09
 lbfgs> Final DNEB force constant     0.1223238042E-09
 lbfgs> Final DNEB force constant     0.1223238042E-09
 lbfgs> Final DNEB force constant     0.1164988612E-09
 lbfgs> Final DNEB force constant     0.1164988612E-09
 lbfgs> Final DNEB force constant     0.1164988612E-09
 lbfgs> Final DNEB force constant     0.1164988612E-09
 lbfgs> Final DNEB force constant     0.1164988612E-09
 lbfgs> Final DNEB force constant     0.1109512963E-09
 lbfgs> Final DNEB force constant     0.1109512963E-09
 lbfgs> Final DNEB force constant     0.1109512963E-09
 lbfgs> Final DNEB force constant     0.1109512963E-09
 lbfgs> Final DNEB force constant     0.1109512963E-09
 lbfgs> Final DNEB force constant     0.1056679013E-09
 lbfgs> Final DNEB force constant     0.1056679013E-09
 lbfgs> Final DNEB force constant     0.1056679013E-09
 lbfgs> Final DNEB force constant     0.1056679013E-09
 lbfgs> Final DNEB force constant     0.1056679013E-09
 lbfgs> Final DNEB force constant     0.1006360965E-09
 lbfgs> Final DNEB force constant     0.1006360965E-09
 lbfgs> Final DNEB force constant     0.1006360965E-09
 lbfgs> Final DNEB force constant     0.1006360965E-09
 lbfgs> Final DNEB force constant     0.1006360965E-09
 lbfgs> Final DNEB force constant     0.9584390139E-10
 lbfgs> Final DNEB force constant     0.9584390139E-10
 lbfgs> Final DNEB force constant     0.9584390139E-10
 lbfgs> Final DNEB force constant     0.9584390139E-10
 lbfgs> Final DNEB force constant     0.9584390139E-10
 lbfgs> Final DNEB force constant     0.9127990608E-10
 lbfgs> Final DNEB force constant     0.9127990608E-10
 lbfgs> Final DNEB force constant     0.9127990608E-10
 lbfgs> Final DNEB force constant     0.9127990608E-10
 lbfgs> Final DNEB force constant     0.9127990608E-10
 lbfgs> Final DNEB force constant     0.8693324389E-10
 lbfgs> Final DNEB force constant     0.8693324389E-10
 lbfgs> Final DNEB force constant     0.8693324389E-10
 lbfgs> Final DNEB force constant     0.8693324389E-10
 lbfgs> Final DNEB force constant     0.8693324389E-10
 lbfgs> Final DNEB force constant     0.8279356561E-10
 lbfgs> Final DNEB force constant     0.8279356561E-10
 lbfgs> Final DNEB force constant     0.8279356561E-10
 lbfgs> Final DNEB force constant     0.8279356561E-10
 lbfgs> Final DNEB force constant     0.8279356561E-10
 lbfgs> Final DNEB force constant     0.7885101486E-10
 lbfgs> Final DNEB force constant     0.7885101486E-10
 lbfgs> Final DNEB force constant     0.7885101486E-10
 lbfgs> Final DNEB force constant     0.7885101486E-10
 lbfgs> Final DNEB force constant     0.7885101486E-10
 lbfgs> Final DNEB force constant     0.7509620463E-10
 lbfgs> Final DNEB force constant     0.7509620463E-10
 lbfgs> Final DNEB force constant     0.7509620463E-10
 lbfgs> Final DNEB force constant     0.7509620463E-10
 lbfgs> Final DNEB force constant     0.7509620463E-10
 lbfgs> Final DNEB force constant     0.7152019489E-10
 lbfgs> Final DNEB force constant     0.7152019489E-10
 lbfgs> Final DNEB force constant     0.7152019489E-10
 lbfgs> Final DNEB force constant     0.7152019489E-10
 lbfgs> Final DNEB force constant     0.7152019489E-10
 lbfgs> Final DNEB force constant     0.6811447132E-10
 lbfgs> Final DNEB force constant     0.6811447132E-10
 lbfgs> Final DNEB force constant     0.6811447132E-10
 lbfgs> Final DNEB force constant     0.6811447132E-10
 lbfgs> Final DNEB force constant     0.6811447132E-10
 lbfgs> Final DNEB force constant     0.6487092507E-10
 lbfgs> Final DNEB force constant     0.6487092507E-10
 lbfgs> Final DNEB force constant     0.6487092507E-10
 lbfgs> Final DNEB force constant     0.6487092507E-10
 lbfgs> Final DNEB force constant     0.6487092507E-10
 lbfgs> Final DNEB force constant     0.6178183340E-10
 lbfgs> Final DNEB force constant     0.6178183340E-10
 lbfgs> Final DNEB force constant     0.6178183340E-10
 lbfgs> Final DNEB force constant     0.6178183340E-10
 lbfgs> Final DNEB force constant     0.6178183340E-10
 lbfgs> Final DNEB force constant     0.5883984133E-10
 lbfgs> Final DNEB force constant     0.5883984133E-10
 lbfgs> Final DNEB force constant     0.5883984133E-10
 lbfgs> Final DNEB force constant     0.5883984133E-10
 lbfgs> Final DNEB force constant     0.5883984133E-10
 lbfgs> Final DNEB force constant     0.5603794413E-10
 lbfgs> Final DNEB force constant     0.5603794413E-10
 lbfgs> Final DNEB force constant     0.5603794413E-10
 lbfgs> Final DNEB force constant     0.5603794413E-10
 lbfgs> Final DNEB force constant     0.5603794413E-10
 lbfgs> Final DNEB force constant     0.5336947060E-10
 lbfgs> Final DNEB force constant     0.5336947060E-10
 lbfgs> Final DNEB force constant     0.5336947060E-10
 lbfgs> Final DNEB force constant     0.5336947060E-10
 lbfgs> Final DNEB force constant     0.5336947060E-10
 lbfgs> Final DNEB force constant     0.5082806723E-10
 lbfgs> Final DNEB force constant     0.5082806723E-10
 lbfgs> Final DNEB force constant     0.5082806723E-10
 lbfgs> Final DNEB force constant     0.5082806723E-10
 lbfgs> Final DNEB force constant     0.5082806723E-10
 lbfgs> Final DNEB force constant     0.4840768308E-10
 lbfgs> Final DNEB force constant     0.4840768308E-10
 lbfgs> Final DNEB force constant     0.4840768308E-10
 lbfgs> Final DNEB force constant     0.4840768308E-10
 lbfgs> Final DNEB force constant     0.4840768308E-10
 lbfgs> Final DNEB force constant     0.4610255531E-10
 lbfgs> Final DNEB force constant     0.4610255531E-10
 lbfgs> Final DNEB force constant     0.4610255531E-10
 lbfgs> Final DNEB force constant     0.4610255531E-10
 lbfgs> Final DNEB force constant     0.4610255531E-10
 lbfgs> Final DNEB force constant     0.4390719554E-10
 lbfgs> Final DNEB force constant     0.4390719554E-10
 lbfgs> Final DNEB force constant     0.4390719554E-10
 lbfgs> Final DNEB force constant     0.4390719554E-10
 lbfgs> Final DNEB force constant     0.4390719554E-10
 lbfgs> Final DNEB force constant     0.4181637670E-10
 lbfgs> Final DNEB force constant     0.4181637670E-10
 lbfgs> Final DNEB force constant     0.4181637670E-10
 lbfgs> Final DNEB force constant     0.4181637670E-10
 lbfgs> Final DNEB force constant     0.4181637670E-10
 lbfgs> Final DNEB force constant     0.3982512067E-10
 lbfgs> Final DNEB force constant     0.3982512067E-10
 lbfgs> Final DNEB force constant     0.3982512067E-10
 lbfgs> Final DNEB force constant     0.3982512067E-10
 lbfgs> Final DNEB force constant     0.3982512067E-10
 lbfgs> Final DNEB force constant     0.3792868635E-10
 lbfgs> Final DNEB force constant     0.3792868635E-10
 lbfgs> Final DNEB force constant     0.3792868635E-10
 lbfgs> Final DNEB force constant     0.3792868635E-10
 lbfgs> Final DNEB force constant     0.3792868635E-10
 lbfgs> Final DNEB force constant     0.3612255843E-10
 lbfgs> Final DNEB force constant     0.3612255843E-10
 lbfgs> Final DNEB force constant     0.3612255843E-10
 lbfgs> Final DNEB force constant     0.3612255843E-10
 lbfgs> Final DNEB force constant     0.3612255843E-10
 lbfgs> Final DNEB force constant     0.3440243660E-10
 lbfgs> Final DNEB force constant     0.3440243660E-10
 lbfgs> Final DNEB force constant     0.3440243660E-10
 lbfgs> Final DNEB force constant     0.3440243660E-10
 lbfgs> Final DNEB force constant     0.3440243660E-10
 lbfgs> Final DNEB force constant     0.3276422533E-10
 lbfgs> Final DNEB force constant     0.3276422533E-10
 lbfgs> Final DNEB force constant     0.3276422533E-10
 lbfgs> Final DNEB force constant     0.3276422533E-10
 lbfgs> Final DNEB force constant     0.3276422533E-10
 lbfgs> Final DNEB force constant     0.3120402413E-10
 lbfgs> Final DNEB force constant     0.3120402413E-10
 lbfgs> Final DNEB force constant     0.3120402413E-10
 lbfgs> Final DNEB force constant     0.3120402413E-10
 lbfgs> Final DNEB force constant     0.3120402413E-10
 lbfgs> Final DNEB force constant     0.2971811822E-10
 lbfgs> Final DNEB force constant     0.2971811822E-10
 lbfgs> Final DNEB force constant     0.2971811822E-10
 lbfgs> Final DNEB force constant     0.2971811822E-10
 lbfgs> Final DNEB force constant     0.2971811822E-10
 lbfgs> Final DNEB force constant     0.2830296973E-10
 lbfgs> Final DNEB force constant     0.2830296973E-10
 lbfgs> Final DNEB force constant     0.2830296973E-10
 lbfgs> Final DNEB force constant     0.2830296973E-10
 lbfgs> Final DNEB force constant     0.2830296973E-10
 lbfgs> Final DNEB force constant     0.2695520927E-10
 lbfgs> Final DNEB force constant     0.2695520927E-10
 lbfgs> Final DNEB force constant     0.2695520927E-10
 lbfgs> Final DNEB force constant     0.2695520927E-10
 lbfgs> Final DNEB force constant     0.2695520927E-10
 lbfgs> Final DNEB force constant     0.2567162787E-10
 lbfgs> Final DNEB force constant     0.2567162787E-10
 lbfgs> Final DNEB force constant     0.2567162787E-10
 lbfgs> Final DNEB force constant     0.2567162787E-10
 lbfgs> Final DNEB force constant     0.2567162787E-10
 lbfgs> Final DNEB force constant     0.2444916940E-10
 lbfgs> Final DNEB force constant     0.2444916940E-10
 lbfgs> Final DNEB force constant     0.2444916940E-10
 lbfgs> Final DNEB force constant     0.2444916940E-10
 lbfgs> Final DNEB force constant     0.2444916940E-10
 lbfgs> Final DNEB force constant     0.2328492324E-10
 lbfgs> Final DNEB force constant     0.2328492324E-10
 lbfgs> Final DNEB force constant     0.2328492324E-10
 lbfgs> Final DNEB force constant     0.2328492324E-10
 lbfgs> Final DNEB force constant     0.2328492324E-10
 lbfgs> Final DNEB force constant     0.2217611737E-10
 lbfgs> Final DNEB force constant     0.2217611737E-10
 lbfgs> Final DNEB force constant     0.2217611737E-10
 lbfgs> Final DNEB force constant     0.2217611737E-10
 lbfgs> Final DNEB force constant     0.2217611737E-10
 lbfgs> Final DNEB force constant     0.2112011178E-10
 lbfgs> Final DNEB force constant     0.2112011178E-10
 lbfgs> Final DNEB force constant     0.2112011178E-10
 lbfgs> Final DNEB force constant     0.2112011178E-10
 lbfgs> Final DNEB force constant     0.2112011178E-10
 lbfgs> Final DNEB force constant     0.2011439217E-10
 lbfgs> Final DNEB force constant     0.2011439217E-10
 lbfgs> Final DNEB force constant     0.2011439217E-10
 lbfgs> Final DNEB force constant     0.2011439217E-10
 lbfgs> Final DNEB force constant     0.2011439217E-10
 lbfgs> Final DNEB force constant     0.1915656398E-10
 lbfgs> Final DNEB force constant     0.1915656398E-10
 lbfgs> Final DNEB force constant     0.1915656398E-10
 lbfgs> Final DNEB force constant     0.1915656398E-10
 lbfgs> Final DNEB force constant     0.1915656398E-10
 lbfgs> Final DNEB force constant     0.1824434664E-10
 lbfgs> Final DNEB force constant     0.1824434664E-10
 lbfgs> Final DNEB force constant     0.1824434664E-10
 lbfgs> Final DNEB force constant     0.1824434664E-10
 lbfgs> Final DNEB force constant     0.1824434664E-10
 lbfgs> Final DNEB force constant     0.1737556823E-10
 lbfgs> Final DNEB force constant     0.1737556823E-10
 lbfgs> Final DNEB force constant     0.1737556823E-10
 lbfgs> Final DNEB force constant     0.1737556823E-10
 lbfgs> Final DNEB force constant     0.1737556823E-10
 lbfgs> Final DNEB force constant     0.1654816022E-10
 lbfgs> Final DNEB force constant     0.1654816022E-10
 lbfgs> Final DNEB force constant     0.1654816022E-10
 lbfgs> Final DNEB force constant     0.1654816022E-10
 lbfgs> Final DNEB force constant     0.1654816022E-10
 lbfgs> Final DNEB force constant     0.1576015259E-10
 lbfgs> Final DNEB force constant     0.1576015259E-10
 lbfgs> Final DNEB force constant     0.1576015259E-10
 lbfgs> Final DNEB force constant     0.1576015259E-10
 lbfgs> Final DNEB force constant     0.1576015259E-10
 lbfgs> Final DNEB force constant     0.1500966913E-10
 lbfgs> Final DNEB force constant     0.1500966913E-10
 lbfgs> Final DNEB force constant     0.1500966913E-10
 lbfgs> Final DNEB force constant     0.1500966913E-10
 lbfgs> Final DNEB force constant     0.1500966913E-10
 lbfgs> Final DNEB force constant     0.1429492298E-10
 lbfgs> Final DNEB force constant     0.1429492298E-10
 lbfgs> Final DNEB force constant     0.1429492298E-10
 lbfgs> Final DNEB force constant     0.1429492298E-10
 lbfgs> Final DNEB force constant     0.1429492298E-10
 lbfgs> Final DNEB force constant     0.1361421237E-10
 lbfgs> Final DNEB force constant     0.1361421237E-10
 lbfgs> Final DNEB force constant     0.1361421237E-10
 lbfgs> Final DNEB force constant     0.1361421237E-10
 lbfgs> Final DNEB force constant     0.1361421237E-10
 lbfgs> Final DNEB force constant     0.1296591654E-10
 lbfgs> Final DNEB force constant     0.1296591654E-10
 lbfgs> Final DNEB force constant     0.1296591654E-10
 lbfgs> Final DNEB force constant     0.1296591654E-10
 lbfgs> Final DNEB force constant     0.1296591654E-10
 lbfgs> Final DNEB force constant     0.1234849194E-10
 lbfgs> Final DNEB force constant     0.1234849194E-10
 lbfgs> Final DNEB force constant     0.1234849194E-10
 lbfgs> Final DNEB force constant     0.1234849194E-10
 lbfgs> Final DNEB force constant     0.1234849194E-10
 lbfgs> Final DNEB force constant     0.1176046852E-10
 lbfgs> Final DNEB force constant     0.1176046852E-10
 lbfgs> Final DNEB force constant     0.1176046852E-10
 lbfgs> Final DNEB force constant     0.1176046852E-10
 lbfgs> Final DNEB force constant     0.1176046852E-10
 lbfgs> Final DNEB force constant     0.1120044621E-10
 lbfgs> Final DNEB force constant     0.1120044621E-10
 lbfgs> Final DNEB force constant     0.1120044621E-10
 lbfgs> Final DNEB force constant     0.1120044621E-10
 lbfgs> Final DNEB force constant     0.1120044621E-10
 lbfgs> Final DNEB force constant     0.1066709163E-10
 lbfgs> Final DNEB force constant     0.1066709163E-10
 lbfgs> Final DNEB force constant     0.1066709163E-10
 lbfgs> Final DNEB force constant     0.1066709163E-10
 lbfgs> Final DNEB force constant     0.1066709163E-10
 lbfgs> Final DNEB force constant     0.1015913488E-10
 lbfgs> Final DNEB force constant     0.1015913488E-10
 lbfgs> Final DNEB force constant     0.1015913488E-10
 lbfgs> Final DNEB force constant     0.1015913488E-10
 lbfgs> Final DNEB force constant     0.1015913488E-10
 lbfgs> Final DNEB force constant     0.9675366553E-11
 lbfgs> Final DNEB force constant     0.9675366553E-11
 lbfgs> Final DNEB force constant     0.9675366553E-11
 lbfgs> Final DNEB force constant     0.9675366553E-11
 lbfgs> Final DNEB force constant     0.9675366553E-11
 lbfgs> Final DNEB force constant     0.9214634813E-11
 lbfgs> Final DNEB force constant     0.9214634813E-11
 lbfgs> Final DNEB force constant     0.9214634813E-11
 lbfgs> Final DNEB force constant     0.9214634813E-11
 lbfgs> Final DNEB force constant     0.9214634813E-11
 lbfgs> Final DNEB force constant     0.8775842679E-11
 lbfgs> Final DNEB force constant     0.8775842679E-11
 lbfgs> Final DNEB force constant     0.8775842679E-11
 lbfgs> Final DNEB force constant     0.8775842679E-11
 lbfgs> Final DNEB force constant     0.8775842679E-11
 lbfgs> Final DNEB force constant     0.8357945408E-11
 lbfgs> Final DNEB force constant     0.8357945408E-11
 lbfgs> Final DNEB force constant     0.8357945408E-11
 lbfgs> Final DNEB force constant     0.8357945408E-11
 lbfgs> Final DNEB force constant     0.8357945408E-11
 lbfgs> Final DNEB force constant     0.7959948008E-11
 lbfgs> Final DNEB force constant     0.7959948008E-11
 lbfgs> Final DNEB force constant     0.7959948008E-11
 lbfgs> Final DNEB force constant     0.7959948008E-11
 lbfgs> Final DNEB force constant     0.7959948008E-11
 lbfgs> Final DNEB force constant     0.7580902865E-11
 lbfgs> Final DNEB force constant     0.7580902865E-11
 lbfgs> Final DNEB force constant     0.7580902865E-11
 lbfgs> Final DNEB force constant     0.7580902865E-11
 lbfgs> Final DNEB force constant     0.7580902865E-11
 lbfgs> Final DNEB force constant     0.7219907490E-11
 lbfgs> Final DNEB force constant     0.7219907490E-11
 lbfgs> Final DNEB force constant     0.7219907490E-11
 lbfgs> Final DNEB force constant     0.7219907490E-11
 lbfgs> Final DNEB force constant     0.7219907490E-11
 lbfgs> Final DNEB force constant     0.6876102372E-11
 lbfgs> Final DNEB force constant     0.6876102372E-11
 lbfgs> Final DNEB force constant     0.6876102372E-11
 lbfgs> Final DNEB force constant     0.6876102372E-11
 lbfgs> Final DNEB force constant     0.6876102372E-11
 lbfgs> Final DNEB force constant     0.6548668925E-11
 lbfgs> Final DNEB force constant     0.6548668925E-11
 lbfgs> Final DNEB force constant     0.6548668925E-11
 lbfgs> Final DNEB force constant     0.6548668925E-11
 lbfgs> Final DNEB force constant     0.6548668925E-11
 lbfgs> Final DNEB force constant     0.6236827548E-11
 lbfgs> Final DNEB force constant     0.6236827548E-11
 lbfgs> Final DNEB force constant     0.6236827548E-11
 lbfgs> Final DNEB force constant     0.6236827548E-11
 lbfgs> Final DNEB force constant     0.6236827548E-11
 lbfgs> Final DNEB force constant     0.5939835760E-11
 lbfgs> Final DNEB force constant     0.5939835760E-11
 lbfgs> Final DNEB force constant     0.5939835760E-11
 lbfgs> Final DNEB force constant     0.5939835760E-11
 lbfgs> Final DNEB force constant     0.5939835760E-11
 lbfgs> Final DNEB force constant     0.5656986438E-11
 lbfgs> Final DNEB force constant     0.5656986438E-11
 lbfgs> Final DNEB force constant     0.5656986438E-11
 lbfgs> Final DNEB force constant     0.5656986438E-11
 lbfgs> Final DNEB force constant     0.5656986438E-11
 lbfgs> Final DNEB force constant     0.5387606132E-11
 lbfgs> Final DNEB force constant     0.5387606132E-11
 lbfgs> Final DNEB force constant     0.5387606132E-11
 lbfgs> Final DNEB force constant     0.5387606132E-11
 lbfgs> Final DNEB force constant     0.5387606132E-11
 lbfgs> Final DNEB force constant     0.5131053459E-11
 lbfgs> Final DNEB force constant     0.5131053459E-11
 lbfgs> Final DNEB force constant     0.5131053459E-11
 lbfgs> Final DNEB force constant     0.5131053459E-11
 lbfgs> Final DNEB force constant     0.5131053459E-11
 lbfgs> Final DNEB force constant     0.4886717580E-11
 lbfgs> Final DNEB force constant     0.4886717580E-11
 lbfgs> Final DNEB force constant     0.4886717580E-11
 lbfgs> Final DNEB force constant     0.4886717580E-11
 lbfgs> Final DNEB force constant     0.4886717580E-11
 lbfgs> Final DNEB force constant     0.4654016742E-11
 lbfgs> Final DNEB force constant     0.4654016742E-11
 lbfgs> Final DNEB force constant     0.4654016742E-11
 lbfgs> Final DNEB force constant     0.4654016742E-11
 lbfgs> Final DNEB force constant     0.4654016742E-11
 lbfgs> Final DNEB force constant     0.4432396898E-11
 lbfgs> Final DNEB force constant     0.4432396898E-11
 lbfgs> Final DNEB force constant     0.4432396898E-11
 lbfgs> Final DNEB force constant     0.4432396898E-11
 lbfgs> Final DNEB force constant     0.4432396898E-11
 lbfgs> Final DNEB force constant     0.4221330379E-11
 lbfgs> Final DNEB force constant     0.4221330379E-11
 lbfgs> Final DNEB force constant     0.4221330379E-11
 lbfgs> Final DNEB force constant     0.4221330379E-11
 lbfgs> Final DNEB force constant     0.4221330379E-11
 lbfgs> Final DNEB force constant     0.4020314646E-11
 lbfgs> Final DNEB force constant     0.4020314646E-11
 lbfgs> Final DNEB force constant     0.4020314646E-11
 lbfgs> Final DNEB force constant     0.4020314646E-11
 lbfgs> Final DNEB force constant     0.4020314646E-11
 lbfgs> Final DNEB force constant     0.3828871092E-11
 lbfgs> Final DNEB force constant     0.3828871092E-11
 lbfgs> Final DNEB force constant     0.3828871092E-11
 lbfgs> Final DNEB force constant     0.3828871092E-11
 lbfgs> Final DNEB force constant     0.3828871092E-11
 lbfgs> Final DNEB force constant     0.3646543897E-11
 lbfgs> Final DNEB force constant     0.3646543897E-11
 lbfgs> Final DNEB force constant     0.3646543897E-11
 lbfgs> Final DNEB force constant     0.3646543897E-11
 lbfgs> Final DNEB force constant     0.3646543897E-11
 lbfgs> Final DNEB force constant     0.3472898949E-11
 lbfgs> Final DNEB force constant     0.3472898949E-11
 lbfgs> Final DNEB force constant     0.3472898949E-11
 lbfgs> Final DNEB force constant     0.3472898949E-11
 lbfgs> Final DNEB force constant     0.3472898949E-11
 lbfgs> Final DNEB force constant     0.3307522809E-11
 lbfgs> Final DNEB force constant     0.3307522809E-11
 lbfgs> Final DNEB force constant     0.3307522809E-11
 lbfgs> Final DNEB force constant     0.3307522809E-11
 lbfgs> Final DNEB force constant     0.3307522809E-11
 lbfgs> Final DNEB force constant     0.3150021723E-11
 lbfgs> Final DNEB force constant     0.3150021723E-11
 lbfgs> Final DNEB force constant     0.3150021723E-11
 lbfgs> Final DNEB force constant     0.3150021723E-11
 lbfgs> Final DNEB force constant     0.3150021723E-11
 lbfgs> Final DNEB force constant     0.3000020688E-11
 lbfgs> Final DNEB force constant     0.3000020688E-11
 lbfgs> Final DNEB force constant     0.3000020688E-11
 lbfgs> Final DNEB force constant     0.3000020688E-11
 lbfgs> Final DNEB force constant     0.3000020688E-11
 lbfgs> Final DNEB force constant     0.2857162560E-11
 lbfgs> Final DNEB force constant     0.2857162560E-11
 lbfgs> Final DNEB force constant     0.2857162560E-11
 lbfgs> Final DNEB force constant     0.2857162560E-11
 lbfgs> Final DNEB force constant     0.2857162560E-11
 lbfgs> Final DNEB force constant     0.2721107200E-11
 lbfgs> Final DNEB force constant     0.2721107200E-11
 lbfgs> Final DNEB force constant     0.2721107200E-11
 lbfgs> Final DNEB force constant     0.2721107200E-11
 lbfgs> Final DNEB force constant     0.2721107200E-11
 lbfgs> Final DNEB force constant     0.2591530667E-11
 lbfgs> Final DNEB force constant     0.2591530667E-11
 lbfgs> Final DNEB force constant     0.2591530667E-11
 lbfgs> Final DNEB force constant     0.2591530667E-11
 lbfgs> Final DNEB force constant     0.2591530667E-11
 lbfgs> Final DNEB force constant     0.2468124445E-11
 lbfgs> Final DNEB force constant     0.2468124445E-11
 lbfgs> Final DNEB force constant     0.2468124445E-11
 lbfgs> Final DNEB force constant     0.2468124445E-11
 lbfgs> Final DNEB force constant     0.2468124445E-11
 lbfgs> Final DNEB force constant     0.2350594709E-11
 lbfgs> Final DNEB force constant     0.2350594709E-11
 lbfgs> Final DNEB force constant     0.2350594709E-11
 lbfgs> Final DNEB force constant     0.2350594709E-11
 lbfgs> Final DNEB force constant     0.2350594709E-11
 lbfgs> Final DNEB force constant     0.2238661628E-11
 lbfgs> Final DNEB force constant     0.2238661628E-11
 lbfgs> Final DNEB force constant     0.2238661628E-11
 lbfgs> Final DNEB force constant     0.2238661628E-11
 lbfgs> Final DNEB force constant     0.2238661628E-11
 lbfgs> Final DNEB force constant     0.2132058693E-11
 lbfgs> Final DNEB force constant     0.2132058693E-11
 lbfgs> Final DNEB force constant     0.2132058693E-11
 lbfgs> Final DNEB force constant     0.2132058693E-11
 lbfgs> Final DNEB force constant     0.2132058693E-11
 lbfgs> Final DNEB force constant     0.2030532089E-11
 lbfgs> Final DNEB force constant     0.2030532089E-11
 lbfgs> Final DNEB force constant     0.2030532089E-11
 lbfgs> Final DNEB force constant     0.2030532089E-11
 lbfgs> Final DNEB force constant     0.2030532089E-11
 lbfgs> Final DNEB force constant     0.1933840085E-11
 lbfgs> Final DNEB force constant     0.1933840085E-11
 lbfgs> Final DNEB force constant     0.1933840085E-11
 lbfgs> Final DNEB force constant     0.1933840085E-11
 lbfgs> Final DNEB force constant     0.1933840085E-11
 lbfgs> Final DNEB force constant     0.1841752462E-11
 lbfgs> Final DNEB force constant     0.1841752462E-11
 lbfgs> Final DNEB force constant     0.1841752462E-11
 lbfgs> Final DNEB force constant     0.1841752462E-11
 lbfgs> Final DNEB force constant     0.1841752462E-11
 lbfgs> Final DNEB force constant     0.1754049963E-11
 lbfgs> Final DNEB force constant     0.1754049963E-11
 lbfgs> Final DNEB force constant     0.1754049963E-11
 lbfgs> Final DNEB force constant     0.1754049963E-11
 lbfgs> Final DNEB force constant     0.1754049963E-11
 lbfgs> Final DNEB force constant     0.1670523775E-11
 lbfgs> Final DNEB force constant     0.1670523775E-11
 lbfgs> Final DNEB force constant     0.1670523775E-11
 lbfgs> Final DNEB force constant     0.1670523775E-11
 lbfgs> Final DNEB force constant     0.1670523775E-11
 lbfgs> Final DNEB force constant     0.1590975023E-11
 lbfgs> Final DNEB force constant     0.1590975023E-11
 lbfgs> Final DNEB force constant     0.1590975023E-11
 lbfgs> Final DNEB force constant     0.1590975023E-11
 lbfgs> Final DNEB force constant     0.1590975023E-11
 lbfgs> Final DNEB force constant     0.1515214308E-11
 lbfgs> Final DNEB force constant     0.1515214308E-11
 lbfgs> Final DNEB force constant     0.1515214308E-11
 lbfgs> Final DNEB force constant     0.1515214308E-11
 lbfgs> Final DNEB force constant     0.1515214308E-11
 lbfgs> Final DNEB force constant     0.1443061246E-11
 lbfgs> Final DNEB force constant     0.1443061246E-11
 lbfgs> Final DNEB force constant     0.1443061246E-11
 lbfgs> Final DNEB force constant     0.1443061246E-11
 lbfgs> Final DNEB force constant     0.1443061246E-11
 lbfgs> Final DNEB force constant     0.1374344044E-11
 lbfgs> Final DNEB force constant     0.1374344044E-11
 lbfgs> Final DNEB force constant     0.1374344044E-11
 lbfgs> Final DNEB force constant     0.1374344044E-11
 lbfgs> Final DNEB force constant     0.1374344044E-11
 lbfgs> Final DNEB force constant     0.1308899089E-11
 lbfgs> Final DNEB force constant     0.1308899089E-11
 lbfgs> Final DNEB force constant     0.1308899089E-11
 lbfgs> Final DNEB force constant     0.1308899089E-11
 lbfgs> Final DNEB force constant     0.1308899089E-11
 lbfgs> Final DNEB force constant     0.1246570561E-11
 lbfgs> Final DNEB force constant     0.1246570561E-11
 lbfgs> Final DNEB force constant     0.1246570561E-11
 lbfgs> Final DNEB force constant     0.1246570561E-11
 lbfgs> Final DNEB force constant     0.1246570561E-11
 lbfgs> Final DNEB force constant     0.1187210058E-11
 lbfgs> Final DNEB force constant     0.1187210058E-11
 lbfgs> Final DNEB force constant     0.1187210058E-11
 lbfgs> Final DNEB force constant     0.1187210058E-11
 lbfgs> Final DNEB force constant     0.1187210058E-11
 lbfgs> Final DNEB force constant     0.1130676246E-11
 lbfgs> Final DNEB force constant     0.1130676246E-11
 lbfgs> Final DNEB force constant     0.1130676246E-11
 lbfgs> Final DNEB force constant     0.1130676246E-11
 lbfgs> Final DNEB force constant     0.1130676246E-11
 lbfgs> Final DNEB force constant     0.1076834520E-11
 lbfgs> Final DNEB force constant     0.1076834520E-11
 lbfgs> Final DNEB force constant     0.1076834520E-11
 lbfgs> Final DNEB force constant     0.1076834520E-11
 lbfgs> Final DNEB force constant     0.1076834520E-11
 lbfgs> Final DNEB force constant     0.1025556686E-11
 lbfgs> Final DNEB force constant     0.1025556686E-11
 lbfgs> Final DNEB force constant     0.1025556686E-11
 lbfgs> Final DNEB force constant     0.1025556686E-11
 lbfgs> Final DNEB force constant     0.1025556686E-11
 lbfgs> Final DNEB force constant     0.9767206530E-12
 lbfgs> Final DNEB force constant     0.9767206530E-12
 lbfgs> Final DNEB force constant     0.9767206530E-12
 lbfgs> Final DNEB force constant     0.9767206530E-12
 lbfgs> Final DNEB force constant     0.9767206530E-12
 lbfgs> Final DNEB force constant     0.9302101457E-12
 lbfgs> Final DNEB force constant     0.9302101457E-12
 lbfgs> Final DNEB force constant     0.9302101457E-12
 lbfgs> Final DNEB force constant     0.9302101457E-12
 lbfgs> Final DNEB force constant     0.9302101457E-12
 lbfgs> Final DNEB force constant     0.8859144244E-12
 lbfgs> Final DNEB force constant     0.8859144244E-12
 lbfgs> Final DNEB force constant     0.8859144244E-12
 lbfgs> Final DNEB force constant     0.8859144244E-12
 lbfgs> Final DNEB force constant     0.8859144244E-12
 lbfgs> Final DNEB force constant     0.8437280233E-12
 lbfgs> Final DNEB force constant     0.8437280233E-12
 lbfgs> Final DNEB force constant     0.8437280233E-12
 lbfgs> Final DNEB force constant     0.8437280233E-12
 lbfgs> Final DNEB force constant     0.8437280233E-12
 lbfgs> Final DNEB force constant     0.8035504984E-12
 lbfgs> Final DNEB force constant     0.8035504984E-12
 lbfgs> Final DNEB force constant     0.8035504984E-12
 lbfgs> Final DNEB force constant     0.8035504984E-12
 lbfgs> Final DNEB force constant     0.8035504984E-12
 lbfgs> Final DNEB force constant     0.7652861889E-12
 lbfgs> Final DNEB force constant     0.7652861889E-12
 lbfgs> Final DNEB force constant     0.7652861889E-12
 lbfgs> Final DNEB force constant     0.7652861889E-12
 lbfgs> Final DNEB force constant     0.7652861889E-12
 lbfgs> Final DNEB force constant     0.7288439894E-12
 lbfgs> Final DNEB force constant     0.7288439894E-12
 lbfgs> Final DNEB force constant     0.7288439894E-12
 lbfgs> Final DNEB force constant     0.7288439894E-12
 lbfgs> Final DNEB force constant     0.7288439894E-12
 lbfgs> Final DNEB force constant     0.6941371328E-12
 lbfgs> Final DNEB force constant     0.6941371328E-12
 lbfgs> Final DNEB force constant     0.6941371328E-12
 lbfgs> Final DNEB force constant     0.6941371328E-12
 lbfgs> Final DNEB force constant     0.6941371328E-12
 lbfgs> Final DNEB force constant     0.6610829836E-12
 lbfgs> Final DNEB force constant     0.6610829836E-12
 lbfgs> Final DNEB force constant     0.6610829836E-12
 lbfgs> Final DNEB force constant     0.6610829836E-12
 lbfgs> Final DNEB force constant     0.6610829836E-12
 lbfgs> Final DNEB force constant     0.6296028415E-12
 lbfgs> Final DNEB force constant     0.6296028415E-12
 lbfgs> Final DNEB force constant     0.6296028415E-12
 lbfgs> Final DNEB force constant     0.6296028415E-12
 lbfgs> Final DNEB force constant     0.6296028415E-12
 lbfgs> Final DNEB force constant     0.5996217539E-12
 lbfgs> Final DNEB force constant     0.5996217539E-12
 lbfgs> Final DNEB force constant     0.5996217539E-12
 lbfgs> Final DNEB force constant     0.5996217539E-12
 lbfgs> Final DNEB force constant     0.5996217539E-12
 lbfgs> Final DNEB force constant     0.5710683370E-12
 lbfgs> Final DNEB force constant     0.5710683370E-12
 lbfgs> Final DNEB force constant     0.5710683370E-12
 lbfgs> Final DNEB force constant     0.5710683370E-12
 lbfgs> Final DNEB force constant     0.5710683370E-12
 lbfgs> Final DNEB force constant     0.5438746067E-12
 lbfgs> Final DNEB force constant     0.5438746067E-12
 lbfgs> Final DNEB force constant     0.5438746067E-12
 lbfgs> Final DNEB force constant     0.5438746067E-12
 lbfgs> Final DNEB force constant     0.5438746067E-12
 lbfgs> Final DNEB force constant     0.5179758159E-12
 lbfgs> Final DNEB force constant     0.5179758159E-12
 lbfgs> Final DNEB force constant     0.5179758159E-12
 lbfgs> Final DNEB force constant     0.5179758159E-12
 lbfgs> Final DNEB force constant     0.5179758159E-12
 lbfgs> Final DNEB force constant     0.4933103008E-12
 lbfgs> Final DNEB force constant     0.4933103008E-12
 lbfgs> Final DNEB force constant     0.4933103008E-12
 lbfgs> Final DNEB force constant     0.4933103008E-12
 lbfgs> Final DNEB force constant     0.4933103008E-12
 lbfgs> Final DNEB force constant     0.4698193341E-12
 lbfgs> Final DNEB force constant     0.4698193341E-12
 lbfgs> Final DNEB force constant     0.4698193341E-12
 lbfgs> Final DNEB force constant     0.4698193341E-12
 lbfgs> Final DNEB force constant     0.4698193341E-12
 lbfgs> Final DNEB force constant     0.4474469849E-12
 lbfgs> Final DNEB force constant     0.4474469849E-12
 lbfgs> Final DNEB force constant     0.4474469849E-12
 lbfgs> Final DNEB force constant     0.4474469849E-12
 lbfgs> Final DNEB force constant     0.4474469849E-12
 lbfgs> Final DNEB force constant     0.4261399856E-12
 lbfgs> Final DNEB force constant     0.4261399856E-12
 lbfgs> Final DNEB force constant     0.4261399856E-12
 lbfgs> Final DNEB force constant     0.4261399856E-12
 lbfgs> Final DNEB force constant     0.4261399856E-12
 lbfgs> Final DNEB force constant     0.4058476053E-12
 lbfgs> Final DNEB force constant     0.4058476053E-12
 lbfgs> Final DNEB force constant     0.4058476053E-12
 lbfgs> Final DNEB force constant     0.4058476053E-12
 lbfgs> Final DNEB force constant     0.4058476053E-12
 lbfgs> Final DNEB force constant     0.3865215289E-12
 lbfgs> Final DNEB force constant     0.3865215289E-12
 lbfgs> Final DNEB force constant     0.3865215289E-12
 lbfgs> Final DNEB force constant     0.3865215289E-12
 lbfgs> Final DNEB force constant     0.3865215289E-12
 lbfgs> Final DNEB force constant     0.3681157418E-12
 lbfgs> Final DNEB force constant     0.3681157418E-12
 lbfgs> Final DNEB force constant     0.3681157418E-12
 lbfgs> Final DNEB force constant     0.3681157418E-12
 lbfgs> Final DNEB force constant     0.3681157418E-12
 lbfgs> Final DNEB force constant     0.3505864208E-12
 lbfgs> Final DNEB force constant     0.3505864208E-12
 lbfgs> Final DNEB force constant     0.3505864208E-12
 lbfgs> Final DNEB force constant     0.3505864208E-12
 lbfgs> Final DNEB force constant     0.3505864208E-12
 lbfgs> Final DNEB force constant     0.3338918293E-12
 lbfgs> Final DNEB force constant     0.3338918293E-12
 lbfgs> Final DNEB force constant     0.3338918293E-12
 lbfgs> Final DNEB force constant     0.3338918293E-12
 lbfgs> Final DNEB force constant     0.3338918293E-12
 lbfgs> Final DNEB force constant     0.3179922184E-12
 lbfgs> Final DNEB force constant     0.3179922184E-12
 lbfgs> Final DNEB force constant     0.3179922184E-12
 lbfgs> Final DNEB force constant     0.3179922184E-12
 lbfgs> Final DNEB force constant     0.3179922184E-12
 lbfgs> Final DNEB force constant     0.3028497318E-12
 lbfgs> Final DNEB force constant     0.3028497318E-12
 lbfgs> Final DNEB force constant     0.3028497318E-12
 lbfgs> Final DNEB force constant     0.3028497318E-12
 lbfgs> Final DNEB force constant     0.3028497318E-12
 lbfgs> Final DNEB force constant     0.2884283160E-12
 lbfgs> Final DNEB force constant     0.2884283160E-12
 lbfgs> Final DNEB force constant     0.2884283160E-12
 lbfgs> Final DNEB force constant     0.2884283160E-12
 lbfgs> Final DNEB force constant     0.2884283160E-12
 lbfgs> Final DNEB force constant     0.2746936343E-12
 lbfgs> Final DNEB force constant     0.2746936343E-12
 lbfgs> Final DNEB force constant     0.2746936343E-12
 lbfgs> Final DNEB force constant     0.2746936343E-12
 lbfgs> Final DNEB force constant     0.2746936343E-12
 lbfgs> Final DNEB force constant     0.2616129850E-12
 lbfgs> Final DNEB force constant     0.2616129850E-12
 lbfgs> Final DNEB force constant     0.2616129850E-12
 lbfgs> Final DNEB force constant     0.2616129850E-12
 lbfgs> Final DNEB force constant     0.2616129850E-12
 lbfgs> Final DNEB force constant     0.2491552238E-12
 lbfgs> Final DNEB force constant     0.2491552238E-12
 lbfgs> Final DNEB force constant     0.2491552238E-12
 lbfgs> Final DNEB force constant     0.2491552238E-12
 lbfgs> Final DNEB force constant     0.2491552238E-12
 lbfgs> Final DNEB force constant     0.2372906894E-12
 lbfgs> Final DNEB force constant     0.2372906894E-12
 lbfgs> Final DNEB force constant     0.2372906894E-12
 lbfgs> Final DNEB force constant     0.2372906894E-12
 lbfgs> Final DNEB force constant     0.2372906894E-12
 lbfgs> Final DNEB force constant     0.2259911327E-12
 lbfgs> Final DNEB force constant     0.2259911327E-12
 lbfgs> Final DNEB force constant     0.2259911327E-12
 lbfgs> Final DNEB force constant     0.2259911327E-12
 lbfgs> Final DNEB force constant     0.2259911327E-12
 lbfgs> Final DNEB force constant     0.2152296502E-12
 lbfgs> Final DNEB force constant     0.2152296502E-12
 lbfgs> Final DNEB force constant     0.2152296502E-12
 lbfgs> Final DNEB force constant     0.2152296502E-12
 lbfgs> Final DNEB force constant     0.2152296502E-12
 lbfgs> Final DNEB force constant     0.2049806193E-12
 lbfgs> Final DNEB force constant     0.2049806193E-12
 lbfgs> Final DNEB force constant     0.2049806193E-12
 lbfgs> Final DNEB force constant     0.2049806193E-12
 lbfgs> Final DNEB force constant     0.2049806193E-12
 lbfgs> Final DNEB force constant     0.1952196374E-12
 lbfgs> Final DNEB force constant     0.1952196374E-12
 lbfgs> Final DNEB force constant     0.1952196374E-12
 lbfgs> Final DNEB force constant     0.1952196374E-12
 lbfgs> Final DNEB force constant     0.1952196374E-12
 lbfgs> Final DNEB force constant     0.1859234642E-12
 lbfgs> Final DNEB force constant     0.1859234642E-12
 lbfgs> Final DNEB force constant     0.1859234642E-12
 lbfgs> Final DNEB force constant     0.1859234642E-12
 lbfgs> Final DNEB force constant     0.1859234642E-12
 lbfgs> Final DNEB force constant     0.1770699659E-12
 lbfgs> Final DNEB force constant     0.1770699659E-12
 lbfgs> Final DNEB force constant     0.1770699659E-12
 lbfgs> Final DNEB force constant     0.1770699659E-12
 lbfgs> Final DNEB force constant     0.1770699659E-12
 lbfgs> Final DNEB force constant     0.1686380627E-12
 lbfgs> Final DNEB force constant     0.1686380627E-12
 lbfgs> Final DNEB force constant     0.1686380627E-12
 lbfgs> Final DNEB force constant     0.1686380627E-12
 lbfgs> Final DNEB force constant     0.1686380627E-12
 lbfgs> Final DNEB force constant     0.1606076788E-12
 lbfgs> Final DNEB force constant     0.1606076788E-12
 lbfgs> Final DNEB force constant     0.1606076788E-12
 lbfgs> Final DNEB force constant     0.1606076788E-12
 lbfgs> Final DNEB force constant     0.1606076788E-12
 lbfgs> Final DNEB force constant     0.1529596941E-12
 lbfgs> Final DNEB force constant     0.1529596941E-12
 lbfgs> Final DNEB force constant     0.1529596941E-12
 lbfgs> Final DNEB force constant     0.1529596941E-12
 lbfgs> Final DNEB force constant     0.1529596941E-12
 lbfgs> Final DNEB force constant     0.1456758991E-12
 lbfgs> Final DNEB force constant     0.1456758991E-12
 lbfgs> Final DNEB force constant     0.1456758991E-12
 lbfgs> Final DNEB force constant     0.1456758991E-12
 lbfgs> Final DNEB force constant     0.1456758991E-12
 lbfgs> Final DNEB force constant     0.1387389516E-12
 lbfgs> Final DNEB force constant     0.1387389516E-12
 lbfgs> Final DNEB force constant     0.1387389516E-12
 lbfgs> Final DNEB force constant     0.1387389516E-12
 lbfgs> Final DNEB force constant     0.1387389516E-12
 lbfgs> Final DNEB force constant     0.1321323348E-12
 lbfgs> Final DNEB force constant     0.1321323348E-12
 lbfgs> Final DNEB force constant     0.1321323348E-12
 lbfgs> Final DNEB force constant     0.1321323348E-12
 lbfgs> Final DNEB force constant     0.1321323348E-12
 lbfgs> Final DNEB force constant     0.1258403189E-12
 lbfgs> Final DNEB force constant     0.1258403189E-12
 lbfgs> Final DNEB force constant     0.1258403189E-12
 lbfgs> Final DNEB force constant     0.1258403189E-12
 lbfgs> Final DNEB force constant     0.1258403189E-12
 lbfgs> Final DNEB force constant     0.1198479227E-12
 lbfgs> Final DNEB force constant     0.1198479227E-12
 lbfgs> Final DNEB force constant     0.1198479227E-12
 lbfgs> Final DNEB force constant     0.1198479227E-12
 lbfgs> Final DNEB force constant     0.1198479227E-12
 lbfgs> Final DNEB force constant     0.1141408788E-12
 Double-ended search iterations= 3851 RMS= 0.0000 Dev= 4.18% S= 22.02 time= 27.29
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.58
 tryconnect> Transition state with energy      176.6355240     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     281.90    
 decide> The unconnected minima in the chain and their distances are:
    10        4.55     5 
 

 tryconnect> 665-iteration DNEB run for minima 5_S and 10_F using 19 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 665 RMS= 0.0163 Dev= 4.24% S= 9.42 time= 7.26
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.45
 isnewts> transition state is the same as number        6 energy=     -289.0979440489
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     330.01    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79     1 
 

 checkpair> Energies of the minima in the pair     1   10 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 1_S and 10_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 700 RMS= 0.2480 Dev= 4.92% S= 10.76 time= 7.99
 Following    2 images are candidates for TS:    4   12  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.16
 isnewts> transition state is the same as number       10 energy=     -289.0979440489
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     597 steps. Energy=    -292.3703858       time=       0.53
 Minus side of path:                     505 steps. Energy=    -292.3301936       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3703858  3.2724         -289.0979440  3.2322         -292.3301936  10.064   9.620   3.436  22.991
        Known (#14)                                             Known (#1)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     524 steps. Energy=    -293.2586407       time=       0.43
 Minus side of path:                     486 steps. Energy=    -292.3301936       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407  4.9226         -288.3360165  3.9942         -292.3301936  10.294   6.560   9.678   8.163
        *NEW* (Placed in 19)                                    Known (#10)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     93.968    
 decide> The unconnected minima in the chain and their distances are:
    19        4.55     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3872 Dev= 0.72% S= 5.03 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   1.45

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     486 steps. Energy=    -288.3692775       time=       0.39
 Minus side of path:                     698 steps. Energy=    -292.3301936       time=       0.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3692775 0.34397         -288.0253106  4.3049         -292.3301936  21.499  14.053   4.644  17.013
        *NEW* (Placed in 20)                                    Known (#1)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     109.87    
 decide> The unconnected minima in the chain and their distances are:
    19        4.79     5 
 

 checkpair> Energies of the minima in the pair     5   19 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.5346 Dev= 4.11% S= 7.77 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     490 steps. Energy=    -290.8127507       time=       0.41
 Minus side of path:                     529 steps. Energy=    -293.2586407       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8127507  2.3857         -288.4270017  4.8316         -293.2586407  12.568  11.271   3.648  21.658
        *NEW* (Placed in 21)                                    Known (#19)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     110.34    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80    20 
 

 checkpair> Energies of the minima in the pair    13   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.5295 Dev= 8.55% S= 7.53 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   1.10
 isnewts> transition state is the same as number        2 energy=     -288.3360164735
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     494 steps. Energy=    -292.3301936       time=       0.40
 Minus side of path:                     533 steps. Energy=    -293.2586407       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3301936  3.9942         -288.3360165  4.9226         -293.2586407  10.297   6.573   9.447   8.362
        Known (#1)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     187.94    
 decide> The unconnected minima in the chain and their distances are:
    19        4.55     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 19_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 350 RMS= 0.0487 Dev= 2.82% S= 7.56 time= 2.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.51
 isnewts> transition state is the same as number       10 energy=     -289.0979440489
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     219.73    
 decide> The unconnected minima in the chain and their distances are:
    19        4.79     5 
 

 checkpair> Energies of the minima in the pair     5   19 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 5_S and 19_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 385 RMS= 0.3045 Dev= 3.84% S= 8.35 time= 2.66
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.63

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     454 steps. Energy=    -288.9032112       time=       0.36
 Minus side of path:                     508 steps. Energy=    -290.8127507       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9032112 0.74032E-02     -288.8958080  1.9169         -290.8127507  12.375  12.249   4.520  17.480
        *NEW* (Placed in 22)                                    Known (#21)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     220.69    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80    20 
 

 checkpair> Energies of the minima in the pair    13   20 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 13_F and 20_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 385 RMS= 1.0509 Dev= 17.87% S= 14.93 time= 2.61
 Following    2 images are candidates for TS:    4   10  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         57
 DNEB run yielded 2 true transition state(s) time=   2.46
 isnewts> transition state is the same as number       17 energy=     -288.3360164735
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -288.3360164735
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     534 steps. Energy=    -293.2586407       time=       0.46
 Minus side of path:                     499 steps. Energy=    -292.3301936       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407  4.9226         -288.3360165  3.9942         -292.3301936  10.297   6.573   9.445   8.364
        Known (#19)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     281.90    
 decide> The unconnected minima in the chain and their distances are:
    19        4.55     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 19_F using 19 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 665 RMS= 0.1515 Dev= 6.54% S= 7.96 time= 7.39
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.56
 isnewts> transition state is the same as number       10 energy=     -289.0979440489
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     317.13    
 decide> The unconnected minima in the chain and their distances are:
    21        6.82    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5339 Dev= 0.16% S= 7.14 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number       19 energy=     -288.4270017480
 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:                     516 steps. Energy=    -293.2586407       time=       0.53
 Minus side of path:                     484 steps. Energy=    -290.8127507       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407  4.8316         -288.4270017  2.3857         -290.8127507  12.568  11.271   3.643  21.685
        Known (#19)                                             Known (#21)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     329.60    
 decide> The unconnected minima in the chain and their distances are:
    19        4.79     5 
 

 checkpair> Energies of the minima in the pair     5   19 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 5_S and 19_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 7001 RMS= 0.0018 Dev= 4.98% S= 21.07 time= 80.59
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.65
 tryconnect> Transition state with energy     -164.3023147     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     330.39    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79    14 
 

 checkpair> Energies of the minima in the pair    11   14 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 11_F and 14_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 700 RMS= 0.1110 Dev= 8.62% S= 22.56 time= 8.16
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.21
 isnewts> transition state is the same as number        2 energy=     -288.3360164735
 tryconnect> Will not repeat search for TS      1 same as TS      2

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     586 steps. Energy=    -292.3301936       time=       0.51
 Minus side of path:                     472 steps. Energy=    -292.3703858       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3301936  3.1113         -289.2188882  3.1515         -292.3703858  10.915   9.624   3.374  23.413
        Known (#1)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 22 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     331.03    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80    20 
 

 checkpair> Energies of the minima in the pair    13   20 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 13_F and 20_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      114.6739979    
 Double-ended search iterations= 7001 RMS= 8.9552 Dev= 7.60% S= 9.84 time= 79.05
 Following    2 images are candidates for TS:    4   17  
 Converged to TS (number of iterations):        121
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=   6.79
 tryconnect> Transition state with energy      187.7122449     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 22 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     359.84    
 decide> The unconnected minima in the chain and their distances are:
     9        7.11     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8427 Dev= 1.27% S= 7.85 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        5 energy=     -291.0398308069
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 22 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     365.63    
 decide> The unconnected minima in the chain and their distances are:
     8        5.68    14 
 

 tryconnect> 455-iteration DNEB run for minima 8_F and 14_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 455 RMS= 0.8338 Dev= 3.08% S= 13.16 time= 3.46
 Following    3 images are candidates for TS:    4    6   12  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         59
 DNEB run yielded 2 true transition state(s) time=   6.25

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     493 steps. Energy=    -292.2388881       time=       0.41
 Minus side of path:                     573 steps. Energy=    -292.3301936       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2388881  3.3112         -288.9277241  3.4025         -292.3301936  17.614  15.429   4.456  17.730
        *NEW* (Placed in 23)                                    Known (#10)
 Unconnected minimum 23 found its way to F set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     487 steps. Energy=    -292.1170234       time=       0.38
 Minus side of path:                     575 steps. Energy=    -292.3703858       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1170234  1.3039         -290.8131532  1.5572         -292.3703858  21.068  19.706   4.179  18.904
        *NEW* (Placed in 24)                                    Known (#14)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 24 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     401.42    
 decide> The unconnected minima in the chain and their distances are:
     9        7.38     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.1168 Dev= 1.03% S= 9.23 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   1.76

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     531 steps. Energy=    -291.6018399       time=       0.45
 Minus side of path:                     504 steps. Energy=    -290.9884485       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6018399  2.6002         -289.0015994  1.9868         -290.9884485  16.054  13.919   5.080  15.551
        Known (#2)                                              *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     429.51    
 decide> The unconnected minima in the chain and their distances are:
    12        7.54    24 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8725 Dev= 0.31% S= 9.31 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=   0.80

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     486 steps. Energy=    -289.4231354       time=       0.44
 Minus side of path:                     497 steps. Energy=    -290.1854813       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4231354 0.60712E-02     -289.4170642 0.76842         -290.1854813   3.689   3.620   2.673  29.555
        *NEW* (Placed in 26)                                    Known (#12)
 Unconnected minimum 26 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     219.00    
 decide> The unconnected minima in the chain and their distances are:
    26        6.03    24 
 

 tryconnect> 70-iteration DNEB run for minima 24_S and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.8859 Dev= 0.99% S= 8.65 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        154
 DNEB run yielded 1 true transition state(s) time=   3.13

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     463 steps. Energy=    -289.9637367       time=       0.36
 Minus side of path:                     636 steps. Energy=    -291.9888919       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9637367 0.61198E-01     -289.9025389  2.0864         -291.9888919  17.423  16.648   3.995  19.773
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 28 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     138.77    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79    28    28        3.06    14 
 

 checkpair> Energies of the minima in the pair     8   28 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 28_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 2.1691 Dev= 7.53% S= 7.36 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.48

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     531 steps. Energy=    -291.3062590       time=       0.45
 Minus side of path:                     494 steps. Energy=    -290.4859346       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3062590 0.93893         -290.3673303 0.11860         -290.4859346  10.278  10.222   2.386  33.106
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_S and 28_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.9131 Dev= 5.40% S= 3.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.22

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     450 steps. Energy=    -290.1854813       time=       0.35
 Minus side of path:                     552 steps. Energy=    -291.9888919       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1854813 0.40978E-02     -290.1813835  1.8075         -291.9888919  14.965  14.743   4.724  16.724
        *NEW* (Placed in 31)                                    Known (#28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 31 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     167.48    
 decide> The unconnected minima in the chain and their distances are:
    12        4.79    31    28        3.06    14 
 

 checkpair> Energies of the minima in the pair    12   31 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 12_F and 31_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.8811 Dev= 9.00% S= 7.32 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.47

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     488 steps. Energy=    -291.9888919       time=       0.40
 Minus side of path:                     508 steps. Energy=    -291.3062590       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9888919  1.9691         -290.0198393  1.2864         -291.3062590  10.758  10.262   7.158  11.037
        Known (#8)                                              Known (#29)
 Unconnected minimum 29 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 14_S and 28_U using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 245 RMS= 0.1079 Dev= 1.25% S= 4.05 time= 1.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   1.53

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     461 steps. Energy=    -290.0335021       time=       0.36
 Minus side of path:                     590 steps. Energy=    -292.3703858       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0335021 0.33528E-01     -289.9999743  2.3704         -292.3703858  11.641  11.130   5.125  15.413
        *NEW* (Placed in 32)                                    Known (#14)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 32 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     234.50    
 decide> The unconnected minima in the chain and their distances are:
    13        6.17    32 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 32_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.3202 Dev= 0.31% S= 7.94 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.12
 isnewts> transition state is the same as number       17 energy=     -288.3360164735
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 32 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     268.72    
 decide> The unconnected minima in the chain and their distances are:
    11        5.68    28    28        3.06    14 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 28_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 3.1881 Dev= 0.81% S= 8.88 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.26

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     523 steps. Energy=    -290.4859346       time=       0.43
 Minus side of path:                     545 steps. Energy=    -289.7621619       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4859346  2.9105         -287.5754663  2.1867         -289.7621619   9.413   5.972  10.384   7.608
        Known (#30)                                             *NEW* (Placed in 33)
 Unconnected minimum 33 found its way to F set.

 tryconnect> 455-iteration DNEB run for minima 14_S and 28_U using 13 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 455 RMS= 0.1963 Dev= 2.86% S= 4.59 time= 3.49
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     466 steps. Energy=    -292.3703858       time=       0.38
 Minus side of path:                     469 steps. Energy=    -291.9888919       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3703858  9.1530         -283.2173746  8.7715         -291.9888919   4.493   3.059   2.852  27.700
        Known (#14)                                             Known (#28)
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 33 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     216.00    
 decide> The unconnected minima in the chain and their distances are:
    26        6.00    31 
 

 tryconnect> 70-iteration DNEB run for minima 26_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7034 Dev= 1.68% S= 8.18 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     490 steps. Energy=    -290.1854813       time=       0.38
 Minus side of path:                     476 steps. Energy=    -289.9637367       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1854813 0.35501         -289.8304744 0.13326         -289.9637367   5.650   5.428   7.364  10.728
        Known (#12)                                             *NEW* (Placed in 34)
 Unconnected minimum 34 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 34 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.20    
 decide> The unconnected minima in the chain and their distances are:
    34        4.79    27 
 

 checkpair> Energies of the minima in the pair    27   34 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 27_S and 34_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 2.2457 Dev= 11.95% S= 7.32 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     567 steps. Energy=    -293.7322966       time=       0.45
 Minus side of path:                     504 steps. Energy=    -288.0367852       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7322966  7.2269         -286.5054124  1.5314         -288.0367852  18.224  11.837   1.743  45.331
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 36 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.27    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79    28 
 

 checkpair> Energies of the minima in the pair     8   28 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 8_F and 28_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 385 RMS= 0.1791 Dev= 3.69% S= 11.28 time= 2.72
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=   1.41
 isnewts> transition state is the same as number        4 energy=     -289.0835465980
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 38 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     476 steps. Energy=    -291.9888919       time=       0.39
 Minus side of path:                     535 steps. Energy=    -291.6018399       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9888919  2.9053         -289.0835466  2.5183         -291.6018399   9.312   8.467   4.599  17.177
        Known (#8)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     490 steps. Energy=    -291.6018399       time=       0.40
 Minus side of path:                     541 steps. Energy=    -291.9888919       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6018399  3.6188         -287.9830591  4.0058         -291.9888919  16.985   9.625   4.111  19.215
        Known (#2)                                              Known (#28)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -292.3301936  3.2322        -289.0979440  3.2724        -292.3703858  10.064   9.621   3.433  23.009
  35     -292.3703858  9.1530        -283.2173746  8.7715        -291.9888919   4.493   3.059   2.852  27.700
  39     -291.9888919  4.0058        -287.9830591  3.6188        -291.6018399  16.985   9.625   4.111  19.215

 Number of TS in the path       =      3
 Number of cycles               =     36

 Elapsed time=                               357.57
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            516851 time=         280.68 %= 78.5
 OPTIM> # of energy+gradient+Hessian calls=      3080 time=           3.50 %=  1.0
