
 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 11:24:40 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=    -291.4250170     RMS force=    0.9809288709E-06
 OPTIM> Final energy  =    -297.6893336     RMS force=    0.9765026582E-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=     33086.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.10     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 3151 RMS= 0.1009 Dev= 4.04% S= 92.22 time= 16.13
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.85
 tryconnect> Transition state with energy      2314.161504     ignored, amide cis-trans isomerisation detected
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     66172.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.10     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7253.629591    
 Double-ended search iterations= 1093 RMS= 86.1166 Dev= 7.53% S= 51.03 time= 13.56
 Following    2 images are candidates for TS:    9   23  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         69
 DNEB run yielded 2 true transition state(s) time=   3.43

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     527 steps. Energy=    -290.2833875       time=       0.42
 Minus side of path:                     578 steps. Energy=    -290.0313317       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2833875  3.4745         -286.8089090  3.2224         -290.0313317  14.418   9.771   2.374  33.278
        *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:                     477 steps. Energy=    -298.4326190       time=       0.37
 Minus side of path:                     463 steps. Energy=    -297.6893336       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.4326190  3.0589         -295.3737648  2.3156         -297.6893336   8.652   8.469   7.512  10.517
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     16289.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.71     3     4       19.49     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.7266 Dev= 0.69% S= 24.50 time= 0.69
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     524 steps. Energy=    -295.8062214       time=       0.42
 Minus side of path:                     511 steps. Energy=    -293.2585508       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8062214  5.3952         -290.4110433  2.8475         -293.2585508  11.524  11.131   3.725  21.207
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3909 Dev= 0.33% S= 20.78 time= 0.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.29

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     508 steps. Energy=    -288.0442059       time=       0.40
 Minus side of path:                     634 steps. Energy=    -293.2200585       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0442059 0.11203E-04     -288.0441947  5.1759         -293.2200585  12.438  12.400   5.105  15.475
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     8493.4    
 decide> The unconnected minima in the chain and their distances are:
     2        8.91     6     7       12.91     3     4       16.51     8     9       10.43     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2912 Dev= 1.53% S= 11.05 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     492 steps. Energy=    -296.9227884       time=       0.38
 Minus side of path:                     486 steps. Energy=    -295.8062214       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9227884  2.8350         -294.0877928  1.7184         -295.8062214   7.249   6.576  16.446   4.803
        *NEW* (Placed in 10)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1363 Dev= 0.07% S= 13.18 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     451 steps. Energy=    -290.2833875       time=       0.34
 Minus side of path:                     523 steps. Energy=    -293.2585508       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2833875 0.19160         -290.0917842  3.1668         -293.2585508  13.149  12.920   2.505  31.537
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2061 Dev= 0.12% S= 17.69 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.31
 isnewts> transition state is the same as number        4 energy=     -288.0441946778
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     625 steps. Energy=    -293.2200585       time=       0.53
 Minus side of path:                     510 steps. Energy=    -288.0442059       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2200585  5.1759         -288.0441947 0.11203E-04     -288.0442059  12.448  12.410   4.999  15.804
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.9455 Dev= 1.64% S= 11.24 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     499 steps. Energy=    -293.2200585       time=       0.39
 Minus side of path:                     502 steps. Energy=    -291.6949305       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2200585  3.4318         -289.7882683  1.9067         -291.6949305   9.472   7.673   8.078   9.780
        Known (#9)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     7357.7    
 decide> The unconnected minima in the chain and their distances are:
     2        5.54    10     3       19.24     8    11        4.01     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8292 Dev= 1.54% S= 7.79 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     513 steps. Energy=    -296.9227884       time=       0.40
 Minus side of path:                     479 steps. Energy=    -294.3489692       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9227884  4.5026         -292.4201851  1.9288         -294.3489692   6.597   6.199   8.253   9.572
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 3_U and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1679 Dev= 0.32% S= 21.23 time= 0.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     487 steps. Energy=    -289.9531161       time=       0.38
 Minus side of path:                     495 steps. Energy=    -292.3911454       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9531161  2.1070         -287.8461242  4.5450         -292.3911454   9.833   8.468   2.051  38.512
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0424 Dev= 0.01% S= 4.02 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     531 steps. Energy=    -291.6949305       time=       0.43
 Minus side of path:                     478 steps. Energy=    -291.4250170       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6949305 0.27028         -291.4246480 0.36899E-03     -291.4250170   4.023   4.014   1.951  40.493
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     2120.8    
 decide> The unconnected minima in the chain and their distances are:
     2        2.78    12    12        4.80    10     4       12.08    15    14        6.10     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1315 Dev= 0.12% S= 2.80 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     452 steps. Energy=    -296.9227884       time=       0.34
 Minus side of path:                     464 steps. Energy=    -297.6893336       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9227884 0.29519E-01     -296.8932699 0.79606         -297.6893336   2.873   2.777  12.239   6.455
        Known (#12)                                             Known (#2)
 Unconnected minimum 12 found its way to F set.

 checkpair> Energies of the minima in the pair    10   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.3423 Dev= 4.96% S= 7.31 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     485 steps. Energy=    -296.9227884       time=       0.38
 Minus side of path:                     481 steps. Energy=    -294.3489692       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9227884  4.5026         -292.4201851  1.9288         -294.3489692   6.597   6.199   8.253   9.572
        Known (#10)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1688 Dev= 0.10% S= 12.48 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     456 steps. Energy=    -290.0313317       time=       0.35
 Minus side of path:                     615 steps. Energy=    -292.3911454       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0313317 0.10124         -289.9300941  2.4611         -292.3911454  12.855  12.097   4.283  18.445
        Known (#4)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1134 Dev= 0.20% S= 6.14 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     511 steps. Energy=    -288.0442059       time=       0.41
 Minus side of path:                     501 steps. Energy=    -289.9531161       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0442059 0.44686E-01     -287.9995200  1.9536         -289.9531161   6.368   6.099   3.880  20.360
        Known (#8)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     110.24    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    16 
 

 checkpair> Energies of the minima in the pair    13   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 2.5559 Dev= 9.46% S= 7.67 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     505 steps. Energy=    -292.0073299       time=       0.40
 Minus side of path:                     543 steps. Energy=    -297.6893336       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0073299  2.9174         -289.0898861  8.5994         -297.6893336  13.226  12.396   5.766  13.702
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     131.83    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    18    18        2.78    10 
 

 checkpair> Energies of the minima in the pair     2   18 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.1359 Dev= 6.19% S= 7.30 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     477 steps. Energy=    -294.3489692       time=       0.37
 Minus side of path:                     543 steps. Energy=    -297.6893336       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3489692 0.71271         -293.6362594  4.0531         -297.6893336  11.446   7.978   7.960   9.924
        Known (#16)                                             Known (#2)

 tryconnect> 70-iteration DNEB run for minima 10_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1278 Dev= 0.11% S= 2.80 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     466 steps. Energy=    -297.6893336       time=       0.36
 Minus side of path:                     435 steps. Energy=    -296.9227884       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.6893336 0.79606         -296.8932699 0.29519E-01     -296.9227884   2.873   2.777  12.239   6.455
        Known (#18)                                             Known (#10)
 Unconnected minimum 18 found its way to S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -291.4250170 0.36899E-03    -291.4246480 0.27028        -291.6949305   4.023   4.014   1.951  40.493
   8     -291.6949305  1.9067        -289.7882683  3.4318        -293.2200585   9.472   7.673   8.078   9.780
   4     -293.2200585  5.1759        -288.0441947 0.11203E-04    -288.0442059  12.438  12.400   5.105  15.475
  15     -288.0442059 0.44686E-01    -287.9995200  1.9536        -289.9531161   6.368   6.099   3.880  20.360
  10     -289.9531161  2.1070        -287.8461242  4.5450        -292.3911454   9.833   8.468   2.051  38.512
  14     -292.3911454  2.4611        -289.9300941 0.10124        -290.0313317  12.855  12.097   4.283  18.445
   1     -290.0313317  3.2224        -286.8089090  3.4745        -290.2833875  14.418   9.771   2.374  33.278
   6     -290.2833875 0.19160        -290.0917842  3.1668        -293.2585508  13.149  12.920   2.505  31.537
   3     -293.2585508  2.8475        -290.4110433  5.3952        -295.8062214  11.524  11.131   3.725  21.207
   5     -295.8062214  1.7184        -294.0877928  2.8350        -296.9227884   7.249   6.576  16.446   4.803
  13     -296.9227884  4.5026        -292.4201851  1.9288        -294.3489692   6.597   6.199   8.253   9.572
  17     -294.3489692 0.71271        -293.6362594  4.0531        -297.6893336  11.446   7.978   7.960   9.924

 Number of TS in the path       =     12
 Number of cycles               =      8

 Elapsed time=                                65.20
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             87864 time=          46.15 %= 70.8
 OPTIM> # of energy+gradient+Hessian calls=       764 time=           0.81 %=  1.2
