
 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)@comp24.ch.
                 Created on  5/28/12 at 13: 1: 7 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=    -386.1053788     RMS force=    0.9501329568E-06
 OPTIM> Final energy  =    -396.8219334     RMS force=    0.7851346602E-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=     52419.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.43     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 2_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.2311 Dev= 2.69% S= 46.30 time= 5.86
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.34

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     942 steps. Energy=    -387.2405770       time=       2.69
 Minus side of path:                     935 steps. Energy=    -388.5631391       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2405770 0.25436         -386.9862173  1.5769         -388.5631391   8.130   7.123   5.131  28.259
        *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=     46837.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.74     3     3       35.81     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6577 Dev= 0.18% S= 10.70 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.74
 isnewts> transition state is the same as number        1 energy=     -386.9862172719
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     954 steps. Energy=    -387.2405770       time=       3.34
 Minus side of path:                     949 steps. Energy=    -388.5631391       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2405770 0.25436         -386.9862173  1.5769         -388.5631391   8.130   7.123   5.131  28.261
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 3_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0709 Dev= 1.12% S= 40.94 time= 4.86
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=   8.61

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1140 steps. Energy=    -388.4421440       time=       3.36
 Minus side of path:                    1292 steps. Energy=    -389.9957168       time=       4.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4421440  2.2473         -386.1948290  3.8009         -389.9957168  29.221  21.042   7.070  20.510
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     54511.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.05     4     4       37.68     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.2689 Dev= 0.91% S= 10.38 time= 0.51
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.25

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     904 steps. Energy=    -388.5631391       time=       2.33
 Minus side of path:                     958 steps. Energy=    -396.8219334       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5631391 0.19154         -388.3715992  8.4503         -396.8219334  12.238  10.053   5.448  26.613
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0707 Dev= 3.84% S= 44.88 time= 5.85
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):        104
 Converged to TS (number of iterations):        129
 DNEB run yielded 2 true transition state(s) time=  18.25

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1190 steps. Energy=    -389.9957168       time=       4.78
 Minus side of path:                     968 steps. Energy=    -389.2093547       time=       3.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9957168  3.7767         -386.2190076  2.9903         -389.2093547  24.650  19.154   5.759  25.179
        Known (#6)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1122 steps. Energy=    -388.4421440       time=       3.24
 Minus side of path:                    1157 steps. Energy=    -389.9957168       time=       3.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4421440  2.2340         -386.2081421  3.7876         -389.9957168  29.435  21.042   7.091  20.448
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     53934.    
 decide> The unconnected minima in the chain and their distances are:
     4        7.31     5     7       37.69     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.4813 Dev= 0.26% S= 7.61 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.70

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     891 steps. Energy=    -388.5691851       time=       2.29
 Minus side of path:                     894 steps. Energy=    -388.5631391       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5691851 0.56192E-01     -388.5129926 0.50147E-01     -388.5631391   1.089   1.080   6.007  24.140
        *NEW* (Placed in 8)                                     Known (#4)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 7_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0540 Dev= 1.85% S= 44.31 time= 5.91
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   8.88
 isnewts> transition state is the same as number        5 energy=     -386.2190075629
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1000 steps. Energy=    -389.2093547       time=       3.57
 Minus side of path:                    1181 steps. Energy=    -389.9957168       time=       5.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2093547  2.9903         -386.2190076  3.7767         -389.9957168  24.653  19.158   5.746  25.233
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     55335.    
 decide> The unconnected minima in the chain and their distances are:
     8       38.11     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 8_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.2509 Dev= 3.71% S= 45.60 time= 6.16
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.47
 isnewts> transition state is the same as number        1 energy=     -386.9862172719
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     62667.    
 decide> The unconnected minima in the chain and their distances are:
     8        7.03     5     5       39.65     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.3408 Dev= 0.31% S= 7.31 time= 0.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.41

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     926 steps. Energy=    -388.8112876       time=       2.65
 Minus side of path:                     843 steps. Energy=    -387.6194793       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8112876  1.2418         -387.5695078 0.49972E-01     -387.6194793   4.071   3.738  19.429   7.463
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 5_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0736 Dev= 0.71% S= 45.17 time= 5.96
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   9.66

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1370 steps. Energy=    -389.2093547       time=       6.41
 Minus side of path:                    1017 steps. Energy=    -382.7960076       time=       3.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2093547  6.6125         -382.5968246 0.19918         -382.7960076  48.998  42.008   5.244  27.652
        Known (#7)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     7144.3    
 decide> The unconnected minima in the chain and their distances are:
     3        8.43     5    11       18.71     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2849 Dev= 0.09% S= 8.51 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.66

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     901 steps. Energy=    -388.4421440       time=       3.17
 Minus side of path:                     863 steps. Energy=    -388.3073475       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4421440 0.15003         -388.2921139 0.15234E-01     -388.3073475   1.298   1.290   5.244  27.649
        Known (#5)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3924 Dev= 0.35% S= 19.63 time= 1.21
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   6.28

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1035 steps. Energy=    -382.7960076       time=       4.65
 Minus side of path:                    1273 steps. Energy=    -386.1053788       time=       5.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7960076 0.34733         -382.4486816  3.6567         -386.1053788  31.718  18.789   5.656  25.636
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     348.61    
 decide> The unconnected minima in the chain and their distances are:
     8        7.04    12 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.2443 Dev= 0.54% S= 7.34 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   7.51
 isnewts> transition state is the same as number        9 energy=     -387.5695077861
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     861 steps. Energy=    -387.6194793       time=       2.77
 Minus side of path:                     934 steps. Energy=    -388.8112876       time=       3.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6194793 0.49972E-01     -387.5695078  1.2418         -388.8112876   4.072   3.739  19.371   7.485
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     363.46    
 decide> The unconnected minima in the chain and their distances are:
     4        7.14    12 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3784 Dev= 0.17% S= 7.42 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   9.47

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     864 steps. Energy=    -387.5398014       time=       3.15
 Minus side of path:                     924 steps. Energy=    -388.8042539       time=       3.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5398014 0.34808E-01     -387.5049939  1.2993         -388.8042539   4.232   3.966  16.302   8.895
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     510.23    
 decide> The unconnected minima in the chain and their distances are:
     3        7.99    12 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1958 Dev= 0.18% S= 8.07 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     955 steps. Energy=    -388.3073475       time=       3.74
 Minus side of path:                     921 steps. Energy=    -387.2405770       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3073475  1.3705         -386.9368205 0.30376         -387.2405770   8.507   7.991   3.940  36.802
        Known (#12)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -386.1053788  3.6567        -382.4486816 0.34733        -382.7960076  31.718  18.789   5.656  25.636
  10     -382.7960076 0.19918        -382.5968246  6.6125        -389.2093547  48.998  42.008   5.244  27.652
   5     -389.2093547  2.9903        -386.2190076  3.7767        -389.9957168  24.650  19.154   5.759  25.179
   3     -389.9957168  3.8009        -386.1948290  2.2473        -388.4421440  29.221  21.042   7.070  20.510
  11     -388.4421440 0.15003        -388.2921139 0.15234E-01    -388.3073475   1.298   1.290   5.244  27.649
  15     -388.3073475  1.3705        -386.9368205 0.30376        -387.2405770   8.507   7.991   3.940  36.802
   1     -387.2405770 0.25436        -386.9862173  1.5769        -388.5631391   8.130   7.123   5.131  28.259
   4     -388.5631391 0.19154        -388.3715992  8.4503        -396.8219334  12.238  10.053   5.448  26.613

 Number of TS in the path       =      8
 Number of cycles               =     10

 Elapsed time=                               258.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             73254 time=         100.67 %= 39.0
 OPTIM> # of energy+gradient+Hessian calls=      1176 time=           6.00 %=  2.3
