
 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    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
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)@comp25.ch.
                 Created on  5/28/12 at 12:52:17 by user: wales       

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

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -394.1455389     RMS force=    0.9094437648E-06
 OPTIM> Final energy  =    -386.2961324     RMS force=    0.9288106084E-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=     31375.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.54     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.1573 Dev= 1.86% S= 33.95 time= 4.35
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.51

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     944 steps. Energy=    -386.3634860       time=       2.66
 Minus side of path:                    1159 steps. Energy=    -391.6898575       time=       4.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3634860 0.59301         -385.7704785  5.9194         -391.6898575  21.967  19.282   1.996  72.631
        *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      3 steps with      2 missing connections, weight=     19841.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.24     3     4       27.07     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0529 Dev= 0.01% S= 2.24 time= 0.26
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.10

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     931 steps. Energy=    -386.3634860       time=       3.22
 Minus side of path:                     883 steps. Energy=    -386.2961324       time=       3.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3634860 0.68166E-01     -386.2953203 0.81214E-03     -386.2961324   2.240   2.237   3.563  40.691
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3468 Dev= 1.34% S= 31.83 time= 3.43
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.10

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1015 steps. Energy=    -394.1455389       time=       3.59
 Minus side of path:                     941 steps. Energy=    -393.2137112       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1455389  5.1351         -389.0104323  4.2033         -393.2137112  26.612  17.589   9.164  15.824
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6312.2    
 decide> The unconnected minima in the chain and their distances are:
     4       18.48     5 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 5_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0763 Dev= 0.37% S= 18.85 time= 1.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     979 steps. Energy=    -393.4543733       time=       2.66
 Minus side of path:                     937 steps. Energy=    -391.6898575       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4543733  3.6350         -389.8193486  1.8705         -391.6898575  12.574  11.232   3.036  47.753
        *NEW* (Placed in 6)                                     Known (#4)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1626.5    
 decide> The unconnected minima in the chain and their distances are:
     6       11.76     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1816 Dev= 0.09% S= 11.93 time= 0.56
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3253.0    
 decide> The unconnected minima in the chain and their distances are:
     6       11.76     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0121 Dev= 7.16% S= 18.72 time= 28.55
 Following    3 images are candidates for TS:    4   19   23  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         58
 DNEB run yielded 3 true transition state(s) time=  12.94
 isnewts> transition state is the same as number        6 energy=     -393.4206351486
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     927 steps. Energy=    -393.6713289       time=       3.12
 Minus side of path:                    1034 steps. Energy=    -394.1615709       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6713289 0.57211         -393.0992161  1.0624         -394.1615709  19.261  17.256   3.692  39.278
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     979 steps. Energy=    -394.0263727       time=       3.50
 Minus side of path:                    1064 steps. Energy=    -394.1615709       time=       4.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.60574         -393.4206351 0.74094         -394.1615709  22.184  18.726   2.798  51.818
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     971 steps. Energy=    -394.0263727       time=       3.84
 Minus side of path:                    1076 steps. Energy=    -394.1615709       time=       5.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.60574         -393.4206351 0.74094         -394.1615709  22.184  18.727   2.799  51.797
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     295.51    
 decide> The unconnected minima in the chain and their distances are:
     6        6.14     9     7        4.00     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1885 Dev= 0.02% S= 6.21 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.06

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     895 steps. Energy=    -395.0576814       time=       2.29
 Minus side of path:                     818 steps. Energy=    -393.8642519       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0576814  1.2059         -393.8517518 0.12500E-01     -393.8642519   2.692   2.593  10.528  13.773
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0952 Dev= 0.12% S= 4.04 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.85

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     881 steps. Energy=    -393.2137112       time=       3.21
 Minus side of path:                     905 steps. Energy=    -393.6713289       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2137112 0.50773E-01     -393.1629377 0.50839         -393.6713289   4.386   3.998  17.974   8.067
        Known (#5)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     125.17    
 decide> The unconnected minima in the chain and their distances are:
     6        4.14    11    11        3.79     9 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1175 Dev= 0.08% S= 4.19 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.80
 isnewts> transition state is the same as number        8 energy=     -393.8517518255
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     840 steps. Energy=    -393.8642519       time=       2.25
 Minus side of path:                     821 steps. Energy=    -395.0576814       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8642519 0.12500E-01     -393.8517518  1.2059         -395.0576814   2.692   2.593  10.528  13.773
        Known (#11)                                             Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0282 Dev= 0.02% S= 3.79 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.09

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     875 steps. Energy=    -393.9720031       time=       2.66
 Minus side of path:                     820 steps. Energy=    -393.8642519       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9720031 0.11815         -393.8538513 0.10401E-01     -393.8642519   2.268   2.245   2.920  49.665
        *NEW* (Placed in 12)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     104.34    
 decide> The unconnected minima in the chain and their distances are:
     6        4.56    10    12        2.14     9 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0787 Dev= 0.04% S= 4.62 time= 0.27
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.36
 isnewts> transition state is the same as number        8 energy=     -393.8517518255
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 70-iteration DNEB run for minima 9_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0123 Dev= 0.03% S= 2.14 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.89

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     882 steps. Energy=    -394.0263727       time=       2.36
 Minus side of path:                     852 steps. Energy=    -393.9720031       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.68077E-01     -393.9582958 0.13707E-01     -393.9720031   2.141   2.138   2.015  71.973
        Known (#9)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     141.67    
 decide> The unconnected minima in the chain and their distances are:
     6        4.14    11 
 

 tryconnect> 315-iteration DNEB run for minima 6_F and 11_S using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0097 Dev= 2.05% S= 4.75 time= 4.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.42

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     897 steps. Energy=    -395.2316802       time=       2.32
 Minus side of path:                     823 steps. Energy=    -395.0576814       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.2316802 0.17686         -395.0548234 0.28580E-02     -395.0576814   2.460   2.454   2.907  49.888
        *NEW* (Placed in 13)                                    Known (#10)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     149.04    
 decide> The unconnected minima in the chain and their distances are:
     6        5.30    12 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0598 Dev= 0.05% S= 5.37 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.66
 isnewts> transition state is the same as number       11 energy=     -393.8538513431
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     852 steps. Energy=    -393.9720031       time=       2.00
 Minus side of path:                     836 steps. Energy=    -393.8642519       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9720031 0.11815         -393.8538513 0.10401E-01     -393.8642519   2.268   2.245   2.919  49.666
        Known (#12)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     178.81    
 decide> The unconnected minima in the chain and their distances are:
     6        5.63    13 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.1052 Dev= 0.24% S= 5.75 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   5.84

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     826 steps. Energy=    -393.9720031       time=       1.89
 Minus side of path:                     905 steps. Energy=    -395.2316802       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9720031 0.62570E-02     -393.9657461  1.2659         -395.2316802   2.534   2.478  10.841  13.375
        Known (#12)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     189.13    
 decide> The unconnected minima in the chain and their distances are:
     6        4.56    10 
 

 tryconnect> 350-iteration DNEB run for minima 6_F and 10_S using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 350 RMS= 0.0225 Dev= 4.09% S= 6.32 time= 5.34
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         98
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=  12.60
 isnewts> transition state is the same as number       16 energy=     -394.8089131579
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     876 steps. Energy=    -395.0576814       time=       2.75
 Minus side of path:                     852 steps. Energy=    -394.8625192       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0576814 0.24877         -394.8089132 0.53606E-01     -394.8625192   3.451   3.373  30.340   4.779
        Known (#10)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     879 steps. Energy=    -395.0576814       time=       2.44
 Minus side of path:                     870 steps. Energy=    -394.8625192       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0576814 0.24877         -394.8089132 0.53606E-01     -394.8625192   3.451   3.373  30.336   4.780
        Known (#10)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     40.429    
 decide> The unconnected minima in the chain and their distances are:
     6        3.43    14 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0741 Dev= 0.32% S= 3.48 time= 0.26
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.38

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     896 steps. Energy=    -393.4543733       time=       2.96
 Minus side of path:                     910 steps. Energy=    -394.8625192       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4543733 0.10466E-02     -393.4533267  1.4092         -394.8625192   3.547   3.432   3.699  39.199
        Known (#6)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -394.1455389  5.1351        -389.0104323  4.2033        -393.2137112  26.612  17.589   9.164  15.824
   9     -393.2137112 0.50773E-01    -393.1629377 0.50839        -393.6713289   4.386   3.998  17.974   8.067
   5     -393.6713289 0.57211        -393.0992161  1.0624        -394.1615709  19.261  17.256   3.692  39.278
   6     -394.1615709 0.74094        -393.4206351 0.60574        -394.0263727  22.184  18.726   2.798  51.818
  12     -394.0263727 0.68077E-01    -393.9582958 0.13707E-01    -393.9720031   2.141   2.138   2.015  71.973
  11     -393.9720031 0.11815        -393.8538513 0.10401E-01    -393.8642519   2.268   2.245   2.920  49.665
   8     -393.8642519 0.12500E-01    -393.8517518  1.2059        -395.0576814   2.692   2.593  10.528  13.773
  16     -395.0576814 0.24877        -394.8089132 0.53606E-01    -394.8625192   3.451   3.373  30.340   4.779
  18     -394.8625192  1.4092        -393.4533267 0.10466E-02    -393.4543733   3.547   3.432   3.699  39.199
   4     -393.4543733  3.6350        -389.8193486  1.8705        -391.6898575  12.574  11.232   3.036  47.753
   1     -391.6898575  5.9194        -385.7704785 0.59301        -386.3634860  21.967  19.282   1.996  72.631
   2     -386.3634860 0.68166E-01    -386.2953203 0.81214E-03    -386.2961324   2.240   2.237   3.563  40.691

 Number of TS in the path       =     12
 Number of cycles               =     13

 Elapsed time=                               277.61
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             84993 time=         125.61 %= 45.2
 OPTIM> # of energy+gradient+Hessian calls=      1078 time=           5.71 %=  2.1
