
 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)@comp32.ch.
                 Created on  5/28/12 at 12:59:10 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>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 315 RMS= 0.2895 Dev= 0.19% S= 33.34 time= 4.39
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.45

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1159 steps. Energy=    -391.6898575       time=       4.58
 Minus side of path:                     937 steps. Energy=    -386.3634860       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6898575  5.9194         -385.7704785 0.59301         -386.3634860  21.966  19.280   1.997  72.622
        *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     4     3       27.07     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0446 Dev= 0.05% S= 2.24 time= 0.21
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.77

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     903 steps. Energy=    -386.3634860       time=       3.04
 Minus side of path:                     896 steps. Energy=    -386.2961324       time=       3.33

         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   3.564  40.690
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.1690 Dev= 1.30% S= 30.75 time= 3.46
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.72

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1017 steps. Energy=    -394.1455389       time=       3.97
 Minus side of path:                     948 steps. Energy=    -393.2137112       time=       2.92

         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  15.823
        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:
     3       18.48     5 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 5_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0644 Dev= 0.44% S= 18.86 time= 1.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.34

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     937 steps. Energy=    -393.4543733       time=       2.87
 Minus side of path:                     951 steps. Energy=    -391.6898575       time=       3.92

         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   3.037  47.738
        *NEW* (Placed in 6)                                     Known (#3)
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1152 Dev= 0.07% S= 11.93 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.76

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1063 steps. Energy=    -394.1615709       time=       3.96
 Minus side of path:                     972 steps. Energy=    -394.0263727       time=       3.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.74094         -393.4206351 0.60574         -394.0263727  22.184  18.726   2.800  51.789
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0534 Dev= 6.32% S= 17.55 time= 28.48
 Following    3 images are candidates for TS:    4   18   23  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         18
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  34.27
 isnewts> transition state is the same as number        5 energy=     -393.4206351484
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     926 steps. Energy=    -393.6713289       time=       3.27
 Minus side of path:                    1057 steps. Energy=    -394.1615709       time=       3.67

         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  39.274
        *NEW* (Placed in 9)                                     Known (#7)
 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:                    1089 steps. Energy=    -394.1615709       time=       3.12
 Minus side of path:                     968 steps. Energy=    -394.0263727       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.74094         -393.4206351 0.60574         -394.0263727  22.184  18.727   2.797  51.850
        Known (#7)                                              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     8     9        4.00     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0630 Dev= 0.05% S= 6.21 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.96

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     878 steps. Energy=    -393.9720031       time=       2.54
 Minus side of path:                     851 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   2.920  49.665
        *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 9_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1652 Dev= 0.08% S= 4.04 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.00

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     884 steps. Energy=    -393.2137112       time=       2.35
 Minus side of path:                     929 steps. Energy=    -393.6713289       time=       3.04

         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  17.971   8.069
        Known (#5)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     80.611    
 decide> The unconnected minima in the chain and their distances are:
     6        4.14    11    10        2.14     8 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1097 Dev= 0.03% S= 4.19 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.99

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     892 steps. Energy=    -395.2316802       time=       3.15
 Minus side of path:                     821 steps. Energy=    -395.0576814       time=       2.52

         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   2.906  49.889
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 10_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0117 Dev= 0.03% S= 2.14 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.13

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     889 steps. Energy=    -394.0263727       time=       2.89
 Minus side of path:                     855 steps. Energy=    -393.9720031       time=       2.41

         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 (#8)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     109.79    
 decide> The unconnected minima in the chain and their distances are:
     6        4.56    13    12        2.48    10 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0809 Dev= 0.15% S= 4.62 time= 0.22
 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=   6.63

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     868 steps. Energy=    -395.0576814       time=       3.54
 Minus side of path:                     842 steps. Energy=    -394.8625192       time=       3.05

         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  30.338   4.779
        Known (#13)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0573 Dev= 0.43% S= 2.53 time= 0.22
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.72

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     827 steps. Energy=    -393.9720031       time=       2.45
 Minus side of path:                     900 steps. Energy=    -395.2316802       time=       2.99

         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 (#10)                                             Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0833 Dev= 0.28% S= 3.49 time= 0.22
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   8.26
 isnewts> transition state is the same as number       12 energy=     -394.8089131579
 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:                     893 steps. Energy=    -395.0576814       time=       2.25
 Minus side of path:                     847 steps. Energy=    -394.8625192       time=       2.56

         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  30.335   4.780
        Known (#13)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     80.858    
 decide> The unconnected minima in the chain and their distances are:
     6        3.43    14 
 

 tryconnect> 245-iteration DNEB run for minima 6_F and 14_S using 7 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0363 Dev= 2.82% S= 4.22 time= 2.57
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.47
 isnewts> transition state is the same as number       12 energy=     -394.8089131579
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     121.29    
 decide> The unconnected minima in the chain and their distances are:
     6        3.43    14 
 

 tryconnect> 490-iteration DNEB run for minima 6_F and 14_S using 14 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 490 RMS= 0.0044 Dev= 3.43% S= 4.59 time= 10.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.61
 isnewts> transition state is the same as number       10 energy=     -395.0548234307
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     856 steps. Energy=    -395.2316802       time=       2.59
 Minus side of path:                     825 steps. Energy=    -395.0576814       time=       3.08

         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   2.906  49.891
        Known (#12)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     141.66    
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0098 Dev= 2.01% S= 4.72 time= 4.30
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     883 steps. Energy=    -393.4543733       time=       2.78
 Minus side of path:                     907 steps. Energy=    -394.8625192       time=       2.19

         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  15.823
   9     -393.2137112 0.50773E-01    -393.1629377 0.50839        -393.6713289   4.386   3.998  17.971   8.069
   6     -393.6713289 0.57211        -393.0992161  1.0624        -394.1615709  19.261  17.256   3.692  39.274
   5     -394.1615709 0.74094        -393.4206351 0.60574        -394.0263727  22.184  18.726   2.800  51.789
  11     -394.0263727 0.68077E-01    -393.9582958 0.13707E-01    -393.9720031   2.141   2.138   2.015  71.973
  13     -393.9720031 0.62570E-02    -393.9657461  1.2659        -395.2316802   2.534   2.478  10.841  13.375
  10     -395.2316802 0.17686        -395.0548234 0.28580E-02    -395.0576814   2.460   2.454   2.906  49.889
  12     -395.0576814 0.24877        -394.8089132 0.53606E-01    -394.8625192   3.451   3.373  30.338   4.779
  16     -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   3.037  47.738
   1     -391.6898575  5.9194        -385.7704785 0.59301        -386.3634860  21.966  19.280   1.997  72.622
   2     -386.3634860 0.68166E-01    -386.2953203 0.81214E-03    -386.2961324   2.240   2.237   3.564  40.690

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

 Elapsed time=                               269.38
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             84863 time=         125.41 %= 46.6
 OPTIM> # of energy+gradient+Hessian calls=       957 time=           5.11 %=  1.9
