
 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 11:28: 1 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=    -290.5270599     RMS force=    0.8739033563E-06
 OPTIM> Final energy  =    -290.7445270     RMS force=    0.9245068781E-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=     500.74    
 decide> The unconnected minima in the chain and their distances are:
     2        7.94     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.7057 Dev= 1.81% S= 9.68 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     540 steps. Energy=    -290.0198627       time=       0.48
 Minus side of path:                     573 steps. Energy=    -294.4329309       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627  1.5624         -288.4574618  5.9755         -294.4329309  11.833   9.839   5.941  13.298
        *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      2 steps with      2 missing connections, weight=     968.43    
 decide> The unconnected minima in the chain and their distances are:
     2        8.35     3     3        7.28     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9265 Dev= 0.55% S= 9.85 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     477 steps. Energy=    -290.0198627       time=       0.38
 Minus side of path:                     532 steps. Energy=    -290.5270599       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627 0.42698E-01     -289.9771646 0.54990         -290.5270599   7.328   7.279   1.769  44.657
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0755 Dev= 0.05% S= 7.30 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     491 steps. Energy=    -290.0198627       time=       0.40
 Minus side of path:                     525 steps. Energy=    -290.5270599       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627 0.42698E-01     -289.9771646 0.54990         -290.5270599   7.328   7.279   1.769  44.657
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     364.81    
 decide> The unconnected minima in the chain and their distances are:
     2        6.34     6     6        4.79     1 
 

 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= 0.1189 Dev= 0.05% S= 6.48 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     513 steps. Energy=    -290.7445270       time=       0.46
 Minus side of path:                     502 steps. Energy=    -290.5270599       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7445270 0.40612         -290.3384032 0.18866         -290.5270599   6.608   6.341   6.735  11.731
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 checkpair> Energies of the minima in the pair     1    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.8596 Dev= 4.91% S= 7.26 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.21

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     573 steps. Energy=    -294.4329309       time=       0.48
 Minus side of path:                     550 steps. Energy=    -290.0198627       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  5.9755         -288.4574618  1.5624         -290.0198627  11.832   9.839   5.943  13.293
        *NEW* (Placed in 7)                                     Known (#5)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     110.28    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80     3 
 

 checkpair> Energies of the minima in the pair     3    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.2428 Dev= 0.92% S= 7.38 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     525 steps. Energy=    -290.5270599       time=       0.42
 Minus side of path:                     524 steps. Energy=    -291.1944375       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5270599 0.56304         -289.9640195  1.2304         -291.1944375   4.226   3.179   9.258   8.533
        Known (#6)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     110.32    
 decide> The unconnected minima in the chain and their distances are:
     7        4.80     4 
 

 checkpair> Energies of the minima in the pair     4    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 2.5847 Dev= 7.31% S= 7.33 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     489 steps. Energy=    -294.4329309       time=       0.39
 Minus side of path:                     557 steps. Energy=    -295.8524954       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309 0.16258         -294.2703526  1.5821         -295.8524954  11.608  11.066   4.074  19.391
        Known (#7)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     164.58    
 decide> The unconnected minima in the chain and their distances are:
     8        5.48     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0526 Dev= 0.74% S= 7.18 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   1.39

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     624 steps. Energy=    -290.0198627       time=       0.54
 Minus side of path:                     787 steps. Energy=    -292.6986257       time=       0.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627  4.1251         -285.8947278  6.8039         -292.6986257  32.029  26.992   1.989  39.728
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     220.40    
 decide> The unconnected minima in the chain and their distances are:
     6        4.79     1 
 

 checkpair> Energies of the minima in the pair     1    6 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 1_S and 6_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 514 RMS= 0.4776 Dev= 5.96% S= 19.55 time= 3.38
 Following    3 images are candidates for TS:    1    6   12  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         49
 DNEB run yielded 3 true transition state(s) time=   2.68
 tryconnect> Transition state with energy     -162.0091955     ignored

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     541 steps. Energy=    -295.6584236       time=       0.45
 Minus side of path:                     564 steps. Energy=    -291.1944375       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6584236  5.7475         -289.9108777  1.2836         -291.1944375  12.308  10.993   2.448  32.265
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     549 steps. Energy=    -291.1944375       time=       0.45
 Minus side of path:                     538 steps. Energy=    -295.6584236       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1944375  1.2836         -289.9108777  5.7475         -295.6584236  12.310  10.997   2.419  32.654
        Known (#8)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     142.26    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79    12    12        3.18     1 
 

 checkpair> Energies of the minima in the pair     8   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.5591 Dev= 4.76% S= 7.43 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.35
 isnewts> transition state is the same as number        5 energy=     -288.4574618064
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     592 steps. Energy=    -294.4329309       time=       0.50
 Minus side of path:                     536 steps. Energy=    -290.0198627       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  5.9755         -288.4574618  1.5624         -290.0198627  11.834   9.837   5.928  13.327
        Known (#7)                                              Known (#5)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1887 Dev= 0.34% S= 3.24 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     523 steps. Energy=    -290.5270599       time=       0.42
 Minus side of path:                     521 steps. Energy=    -291.1944375       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5270599 0.56304         -289.9640195  1.2304         -291.1944375   4.226   3.179   9.260   8.531
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     110.21    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    11 
 

 checkpair> Energies of the minima in the pair    11   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.7308 Dev= 6.50% S= 7.21 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     532 steps. Energy=    -295.6584236       time=       0.44
 Minus side of path:                     584 steps. Energy=    -294.4329309       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6584236  4.3210         -291.3373960  3.0955         -294.4329309   9.289   6.453   6.771  11.667
        Known (#13)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     164.58    
 decide> The unconnected minima in the chain and their distances are:
     6        5.48    12 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5718 Dev= 0.71% S= 7.19 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.36

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     626 steps. Energy=    -290.0198627       time=       0.54
 Minus side of path:                     779 steps. Energy=    -292.6986257       time=       0.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627  4.1251         -285.8947278  6.8039         -292.6986257  32.028  26.993   1.991  39.685
        Known (#5)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     110.33    
 decide> The unconnected minima in the chain and their distances are:
    14        4.80    10 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 2.1927 Dev= 4.33% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=   1.91

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     530 steps. Energy=    -291.4052345       time=       0.42
 Minus side of path:                     543 steps. Energy=    -292.6986257       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4052345 0.43387         -290.9713688  1.7273         -292.6986257  13.352  13.192   1.976  39.981
        *NEW* (Placed in 15)                                    Known (#10)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.24    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79    12 
 

 checkpair> Energies of the minima in the pair     8   12 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 8_F and 12_S 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= 0.3959 Dev= 0.91% S= 8.92 time= 2.54
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.29
 isnewts> transition state is the same as number        1 energy=     -288.4574618064
 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:                     575 steps. Energy=    -294.4329309       time=       0.48
 Minus side of path:                     554 steps. Energy=    -290.0198627       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  5.9755         -288.4574618  1.5624         -290.0198627  11.846   9.830   5.935  13.310
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     220.42    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    11 
 

 checkpair> Energies of the minima in the pair    11   13 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 11_S and 13_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      41.16135595    
 Double-ended search iterations= 385 RMS= 0.3925 Dev= 3.77% S= 8.10 time= 2.62
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number       13 energy=     -291.3373960214
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     528 steps. Energy=    -295.6584236       time=       0.44
 Minus side of path:                     585 steps. Energy=    -294.4329309       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6584236  4.3210         -291.3373960  3.0955         -294.4329309   9.289   6.455   6.746  11.711
        Known (#13)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.56    
 decide> The unconnected minima in the chain and their distances are:
     5        4.80     3 
 

 checkpair> Energies of the minima in the pair     3    5 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 3_S and 5_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 385 RMS= 4.4783 Dev= 5.21% S= 14.58 time= 2.61
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.93
 tryconnect> Transition state with energy     -170.9736341     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     220.63    
 decide> The unconnected minima in the chain and their distances are:
     7        4.80     4 
 

 checkpair> Energies of the minima in the pair     4    7 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_S and 7_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 440 RMS= 0.6449 Dev= 2.73% S= 16.81 time= 2.97
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.99

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     654 steps. Energy=    -287.5631689       time=       0.56
 Minus side of path:                     591 steps. Energy=    -294.4329309       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.5631689  1.0285         -286.5347036  7.8982         -294.4329309  21.419  17.033   7.501  10.531
        *NEW* (Placed in 16)                                    Known (#4)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     220.67    
 decide> The unconnected minima in the chain and their distances are:
    14        4.80    10 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 10_S and 14_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 385 RMS= 3.8929 Dev= 0.85% S= 9.37 time= 2.49
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.24

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     522 steps. Energy=    -294.1976239       time=       0.41
 Minus side of path:                     529 steps. Energy=    -292.6986257       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1976239  3.5566         -290.6410383  2.0576         -292.6986257   6.415   5.906  14.061   5.618
        *NEW* (Placed in 17)                                    Known (#10)
 Unconnected minimum 17 found its way to S set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     521 steps. Energy=    -294.1976239       time=       0.41
 Minus side of path:                     532 steps. Energy=    -292.6986257       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1976239  4.7651         -289.4324993  3.2661         -292.6986257  11.311   7.528  10.494   7.528
        Known (#17)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -290.5270599 0.54990        -289.9771646 0.42698E-01    -290.0198627   7.328   7.279   1.769  44.657
   8     -290.0198627  4.1251        -285.8947278  6.8039        -292.6986257  32.029  26.992   1.989  39.728
  19     -292.6986257  2.0576        -290.6410383  3.5566        -294.1976239   6.415   5.906  14.061   5.618
  20     -294.1976239  4.7651        -289.4324993  3.2661        -292.6986257  11.311   7.528  10.494   7.528
  14     -292.6986257  6.8039        -285.8947278  4.1251        -290.0198627  32.028  26.993   1.991  39.685
   2     -290.0198627 0.42698E-01    -289.9771646 0.54990        -290.5270599   7.328   7.279   1.769  44.657
   4     -290.5270599 0.18866        -290.3384032 0.40612        -290.7445270   6.608   6.341   6.735  11.731

 Number of TS in the path       =      7
 Number of cycles               =     16

 Elapsed time=                                59.38
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             67233 time=          35.36 %= 59.5
 OPTIM> # of energy+gradient+Hessian calls=      1058 time=           1.13 %=  1.9
