
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 11:59:34 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=    -294.5470669     RMS force=    0.8363359227E-06
 OPTIM> Final energy  =    -296.8912080     RMS force=    0.9536360059E-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=     12058.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.93     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.4005 Dev= 4.35% S= 28.69 time= 0.69
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=   2.00

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     481 steps. Energy=    -293.1887923       time=       0.37
 Minus side of path:                     494 steps. Energy=    -297.3730826       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1887923 0.28361         -292.9051817  4.4679         -297.3730826  11.408  10.229   3.043  25.962
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     545 steps. Energy=    -296.4211694       time=       0.42
 Minus side of path:                     531 steps. Energy=    -296.8912080       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  2.5544         -293.8667956  3.0244         -296.8912080  10.692   8.215   9.719   8.129
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     10388.    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     6     5       20.96     3     3       10.24     1 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7138 Dev= 1.17% S= 7.37 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     528 steps. Energy=    -296.4211694       time=       0.40
 Minus side of path:                     544 steps. Energy=    -296.8912080       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  2.3694         -294.0517830  2.8394         -296.8912080   7.606   6.865   5.614  14.073
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 3_U and 5_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.6939 Dev= 2.98% S= 25.47 time= 0.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        166
 DNEB run yielded 1 true transition state(s) time=   2.74

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     716 steps. Energy=    -296.8912080       time=       0.61
 Minus side of path:                     641 steps. Energy=    -291.9210146       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  8.1219         -288.7693314  3.1517         -291.9210146  37.040  35.132   1.957  40.371
        Known (#6)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.1480 Dev= 0.84% S= 10.71 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     474 steps. Energy=    -297.3730826       time=       0.36
 Minus side of path:                     501 steps. Energy=    -298.0373891       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3730826  2.7306         -294.6424905  3.3949         -298.0373891  11.383   9.158   6.198  12.746
        Known (#4)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     11369.    
 decide> The unconnected minima in the chain and their distances are:
     6       22.49     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 6_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 2.4642 Dev= 2.34% S= 27.47 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.99

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     512 steps. Energy=    -298.7697561       time=       0.41
 Minus side of path:                     505 steps. Energy=    -300.9787249       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.7697561  5.3381         -293.4316651  7.5471         -300.9787249   6.813   5.539   6.034  13.093
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     11310.    
 decide> The unconnected minima in the chain and their distances are:
     6       22.01     4     3        7.66     9     9        5.87     1 
 

 tryconnect> 210-iteration DNEB run for minima 4_U and 6_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.9390 Dev= 1.33% S= 25.99 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     524 steps. Energy=    -293.3177156       time=       0.42
 Minus side of path:                     645 steps. Energy=    -299.2840590       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3177156  1.4220         -291.8956979  7.3884         -299.2840590  10.102   8.457   4.786  16.505
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1583 Dev= 0.39% S= 7.73 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     599 steps. Energy=    -299.2840590       time=       0.51
 Minus side of path:                     458 steps. Energy=    -293.1887923       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.2840590  6.0988         -293.1852446 0.35477E-02     -293.1887923   6.973   6.912   3.790  20.847
        Known (#12)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4540 Dev= 0.19% S= 6.10 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     506 steps. Energy=    -294.5470669       time=       0.40
 Minus side of path:                     529 steps. Energy=    -298.7697561       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5470669 0.77845         -293.7686124  5.0011         -298.7697561   6.632   5.872   4.565  17.305
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     10402.    
 decide> The unconnected minima in the chain and their distances are:
     5       21.78    11    12        4.12     9 
 

 tryconnect> 210-iteration DNEB run for minima 5_F and 11_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3349 Dev= 0.54% S= 24.99 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     536 steps. Energy=    -290.3650447       time=       0.41
 Minus side of path:                     563 steps. Energy=    -296.8912080       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3650447 0.32623         -290.0388174  6.8524         -296.8912080  11.360   9.691   4.851  16.284
        *NEW* (Placed in 13)                                    Known (#6)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2356 Dev= 0.84% S= 4.36 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     423 steps. Energy=    -298.7697561       time=       0.32
 Minus side of path:                     490 steps. Energy=    -299.2840590       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.7697561 0.15052         -298.6192385 0.66482         -299.2840590   5.043   4.119  19.166   4.122
        Known (#9)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     7100.2    
 decide> The unconnected minima in the chain and their distances are:
    13       19.22     3 
 

 tryconnect> 175-iteration DNEB run for minima 3_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.6270 Dev= 1.32% S= 23.37 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     536 steps. Energy=    -292.4977479       time=       0.42
 Minus side of path:                     585 steps. Energy=    -297.3730826       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4977479  2.2232         -290.2745236  7.0986         -297.3730826  22.704  17.582   2.155  36.658
        *NEW* (Placed in 14)                                    Known (#4)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1100.7    
 decide> The unconnected minima in the chain and their distances are:
    13       10.32    14 
 

 tryconnect> 105-iteration DNEB run for minima 13_F and 14_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.7922 Dev= 0.68% S= 14.13 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   1.44

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     814 steps. Energy=    -296.8912080       time=       0.74
 Minus side of path:                     742 steps. Energy=    -297.5068749       time=       0.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8912080  12.326         -284.5650466  12.942         -297.5068749  34.677  20.683   1.963  40.238
        Known (#6)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1432.2    
 decide> The unconnected minima in the chain and their distances are:
     6       11.27    14 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 14_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 2.6089 Dev= 1.18% S= 14.28 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     521 steps. Energy=    -289.5298295       time=       0.39
 Minus side of path:                     574 steps. Energy=    -296.8912080       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5298295  1.1468         -288.3830094  8.5082         -296.8912080  11.318   9.029   4.844  16.307
        *NEW* (Placed in 16)                                    Known (#6)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1450.1    
 decide> The unconnected minima in the chain and their distances are:
     5       11.32    14 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 14_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.5743 Dev= 2.72% S= 15.60 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   1.44
 isnewts> transition state is the same as number       10 energy=     -290.0388173516
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     547 steps. Energy=    -290.3650447       time=       0.42
 Minus side of path:                     565 steps. Energy=    -296.8912080       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3650447 0.32623         -290.0388174  6.8524         -296.8912080  11.361   9.693   4.818  16.396
        Known (#13)                                             Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1807.4    
 decide> The unconnected minima in the chain and their distances are:
     2       12.18    14 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 14_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6924 Dev= 0.32% S= 16.26 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   1.46

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     585 steps. Energy=    -296.4211694       time=       0.46
 Minus side of path:                     591 steps. Energy=    -291.5130163       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  10.352         -286.0694157  5.4436         -291.5130163  17.455   9.156   6.484  12.184
        Known (#5)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2156.2    
 decide> The unconnected minima in the chain and their distances are:
    16       12.92    14 
 

 tryconnect> 105-iteration DNEB run for minima 14_S and 16_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5122 Dev= 0.89% S= 13.51 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.22

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     819 steps. Energy=    -297.5068749       time=       0.77
 Minus side of path:                     563 steps. Energy=    -289.5298295       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  8.4104         -289.0965009 0.43333         -289.5298295  26.130  21.054   2.213  35.691
        Known (#15)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2201.3    
 decide> The unconnected minima in the chain and their distances are:
    13       10.32    14 
 

 tryconnect> 805-iteration DNEB run for minima 13_F and 14_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.6242 Dev= 4.41% S= 21.29 time= 9.54
 Following    2 images are candidates for TS:    2   14  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=   1.77
 isnewts> transition state is the same as number       10 energy=     -290.0388173516
 tryconnect> Will not repeat search for TS      1 same as TS     10
 isnewts> transition state is the same as number       14 energy=     -288.3830094110
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     537 steps. Energy=    -289.5298295       time=       0.41
 Minus side of path:                     583 steps. Energy=    -296.8912080       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5298295  1.1468         -288.3830094  8.5082         -296.8912080  11.322   9.037   4.797  16.467
        Known (#16)                                             Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2746.9    
 decide> The unconnected minima in the chain and their distances are:
    17       14.00    14 
 

 tryconnect> 140-iteration DNEB run for minima 14_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3533 Dev= 1.02% S= 16.97 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     542 steps. Energy=    -292.3554352       time=       0.42
 Minus side of path:                     552 steps. Energy=    -288.5055997       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3554352  4.1382         -288.2172567 0.28834         -288.5055997   9.909   8.972   5.356  14.751
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     844.64    
 decide> The unconnected minima in the chain and their distances are:
    13        7.03    18    18        7.92    14 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5345 Dev= 0.77% S= 7.46 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     545 steps. Energy=    -290.3650447       time=       0.43
 Minus side of path:                     554 steps. Energy=    -292.3554352       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3650447  2.2212         -288.1438649  4.2116         -292.3554352   9.301   7.028   4.816  16.404
        Known (#13)                                             Known (#18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2104 Dev= 0.33% S= 8.13 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     596 steps. Energy=    -292.3488456       time=       0.48
 Minus side of path:                     511 steps. Energy=    -292.3554352       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3488456  1.0429         -291.3059180  1.0495         -292.3554352   6.818   5.901   3.376  23.402
        *NEW* (Placed in 20)                                    Known (#18)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     40.104    
 decide> The unconnected minima in the chain and their distances are:
    20        3.42    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1700 Dev= 0.33% S= 3.47 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     516 steps. Energy=    -292.3488456       time=       0.40
 Minus side of path:                     515 steps. Energy=    -292.4977479       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3488456 0.13152E-01     -292.3356934 0.16205         -292.4977479   3.482   3.423  19.771   3.996
        Known (#20)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -294.5470669 0.77845        -293.7686124  5.0011        -298.7697561   6.632   5.872   4.565  17.305
  11     -298.7697561 0.15052        -298.6192385 0.66482        -299.2840590   5.043   4.119  19.166   4.122
   8     -299.2840590  6.0988        -293.1852446 0.35477E-02    -293.1887923   6.973   6.912   3.790  20.847
   1     -293.1887923 0.28361        -292.9051817  4.4679        -297.3730826  11.408  10.229   3.043  25.962
  12     -297.3730826  7.0986        -290.2745236  2.2232        -292.4977479  22.704  17.582   2.155  36.658
  22     -292.4977479 0.16205        -292.3356934 0.13152E-01    -292.3488456   3.482   3.423  19.771   3.996
  21     -292.3488456  1.0429        -291.3059180  1.0495        -292.3554352   6.818   5.901   3.376  23.402
  20     -292.3554352  4.2116        -288.1438649  2.2212        -290.3650447   9.301   7.028   4.816  16.404
  10     -290.3650447 0.32623        -290.0388174  6.8524        -296.8912080  11.360   9.691   4.851  16.284
   2     -296.8912080  3.0244        -293.8667956  2.5544        -296.4211694  10.692   8.215   9.719   8.129
   3     -296.4211694  2.3694        -294.0517830  2.8394        -296.8912080   7.606   6.865   5.614  14.073

 Number of TS in the path       =     11
 Number of cycles               =     15

 Elapsed time=                                59.98
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             68074 time=          33.48 %= 55.8
 OPTIM> # of energy+gradient+Hessian calls=      1200 time=           1.18 %=  2.0
