
 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)@comp27.ch.
                 Created on  5/28/12 at 12:45: 1 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -388.7877538     RMS force=    0.9570138384E-06
 OPTIM> Final energy  =    -381.1071125     RMS force=    0.9892965902E-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=     97309.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0698 Dev= 4.06% S= 55.65 time= 7.24
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=  10.97

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1779 steps. Energy=    -397.5213862       time=      11.55
 Minus side of path:                    1036 steps. Energy=    -385.2637368       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5213862  12.836         -384.6856012 0.57814         -385.2637368  62.236  47.191   1.902  76.237
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1070 steps. Energy=    -385.7848306       time=       3.40
 Minus side of path:                    1036 steps. Energy=    -381.3226583       time=       3.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7848306  6.8574         -378.9274267  2.3952         -381.3226583  37.532  34.240   1.735  83.594
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     25056.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       29.24     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= 0.0232 Dev= 0.05% S= 3.57 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     984 steps. Energy=    -381.1604994       time=       2.36
 Minus side of path:                     990 steps. Energy=    -381.2537041       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1604994 0.16828E-01     -381.1436711 0.11003         -381.2537041   1.036   1.033  39.662   3.656
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1877 Dev= 1.61% S= 32.45 time= 2.83
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):        141
 DNEB run yielded 2 true transition state(s) time=  19.09
 isnewts> transition state is the same as number        1 energy=     -384.6856012192
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1054 steps. Energy=    -385.2637368       time=       3.32
 Minus side of path:                    1775 steps. Energy=    -397.5213862       time=       8.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2637368 0.57814         -384.6856012  12.836         -397.5213862  62.208  47.148   1.834  79.054
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1016 steps. Energy=    -385.2027462       time=       3.90
 Minus side of path:                    1174 steps. Energy=    -385.2637368       time=       5.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2027462  1.6478         -383.5549209  1.7088         -385.2637368  36.309  33.304   2.171  66.777
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     14940.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       18.39     9     4       20.51     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 6_U using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0160 Dev= 4.09% S= 4.02 time= 2.72
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     953 steps. Energy=    -381.1071125       time=       1.99
 Minus side of path:                    1012 steps. Energy=    -381.2003065       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1071125 0.16836E-01     -381.0902763 0.11003         -381.2003065   1.037   1.034  39.542   3.667
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2822 Dev= 0.59% S= 20.27 time= 1.11
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     956 steps. Energy=    -384.6723876       time=       2.09
 Minus side of path:                     977 steps. Energy=    -385.2027462       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6723876  2.5919         -382.0804765  3.1223         -385.2027462   6.025   5.275  35.747   4.056
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0866 Dev= 0.29% S= 21.09 time= 1.59
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   9.61

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1004 steps. Energy=    -388.2900369       time=       2.60
 Minus side of path:                     990 steps. Energy=    -389.1847253       time=       3.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2900369  2.2656         -386.0244013  3.1603         -389.1847253  14.227  11.595   3.598  40.304
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     18709.    
 decide> The unconnected minima in the chain and their distances are:
    10        3.27     6     5       17.66    11     9       23.62     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0240 Dev= 0.03% S= 3.27 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.46

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     997 steps. Energy=    -381.2537041       time=       2.30
 Minus side of path:                     997 steps. Energy=    -381.2003065       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.458
        Known (#8)                                              Known (#10)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 5_U and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 2.4444 Dev= 0.69% S= 19.44 time= 1.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   5.43

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1168 steps. Energy=    -384.7638909       time=       2.92
 Minus side of path:                    1015 steps. Energy=    -384.6723876       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  1.6935         -383.0704396  1.6019         -384.6723876  36.928  33.781   2.176  66.650
        *NEW* (Placed in 14)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 9_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1046 Dev= 1.28% S= 26.03 time= 2.19
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         72
 DNEB run yielded 2 true transition state(s) time=  10.76

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     910 steps. Energy=    -386.3326824       time=       2.03
 Minus side of path:                    1053 steps. Energy=    -389.3543979       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3326824 0.62097         -385.7117137  3.6427         -389.3543979  17.884  16.906   6.505  22.292
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     972 steps. Energy=    -385.2027462       time=       2.22
 Minus side of path:                    1020 steps. Energy=    -389.3543979       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2027462 0.39792E-01     -385.1629539  4.1914         -389.3543979  14.964  14.594   4.805  30.179
        Known (#9)                                              Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     12220.    
 decide> The unconnected minima in the chain and their distances are:
    10        3.27     6     5       17.66    11    15       10.46     1 
 

 tryconnect> 245-iteration DNEB run for minima 6_U and 10_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0473 Dev= 0.96% S= 3.47 time= 2.02
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.59
 isnewts> transition state is the same as number        9 energy=     -381.1972191804
 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:                    1004 steps. Energy=    -381.2003065       time=       2.44
 Minus side of path:                    1009 steps. Energy=    -381.2003065       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2003065 0.30873E-02     -381.1972192 0.30873E-02     -381.2003065   1.085   0.000   1.727  83.977
        Known (#10)                                             Known (#10)
 Alternative path found between members of the F set.

 tryconnect> 805-iteration DNEB run for minima 5_U and 11_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.1620 Dev= 6.29% S= 20.30 time= 22.30
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1228 steps. Energy=    -384.7638909       time=       3.63
 Minus side of path:                     987 steps. Energy=    -385.7848306       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  2.5986         -382.1653276  3.6195         -385.7848306  29.186  28.510   2.387  60.736
        Known (#14)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1627 Dev= 0.51% S= 10.67 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   4.27

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     968 steps. Energy=    -388.4225296       time=       3.85
 Minus side of path:                     934 steps. Energy=    -386.3326824       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296  3.9986         -384.4239610  1.9087         -386.3326824  11.258  10.487   2.844  50.979
        *NEW* (Placed in 17)                                    Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     156.31    
 decide> The unconnected minima in the chain and their distances are:
    10        3.27     6    17        3.71     1 
 

 tryconnect> 490-iteration DNEB run for minima 6_U and 10_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 490 RMS= 0.0038 Dev= 4.99% S= 4.14 time= 8.05
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.75
 isnewts> transition state is the same as number        9 energy=     -381.1972191785
 tryconnect> Will not repeat search for TS      1 same as TS      9

 tryconnect> 70-iteration DNEB run for minima 1_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0306 Dev= 0.02% S= 3.72 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.37

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     970 steps. Energy=    -388.7877538       time=       3.35
 Minus side of path:                     914 steps. Energy=    -388.4225296       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7877538 0.37724         -388.4105178 0.12012E-01     -388.4225296   3.828   3.715   3.704  39.152
        Known (#1)                                              Known (#17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     132.33    
 decide> The unconnected minima in the chain and their distances are:
     8        5.10     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0166 Dev= 0.00% S= 5.10 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.19

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     952 steps. Energy=    -381.3226583       time=       2.07
 Minus side of path:                    1008 steps. Energy=    -381.2537041       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3226583 0.87218E-01     -381.2354402 0.18264E-01     -381.2537041   5.134   5.096   1.788  81.119
        Known (#6)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -388.7877538 0.37724        -388.4105178 0.12012E-01    -388.4225296   3.828   3.715   3.704  39.152
  15     -388.4225296  3.9986        -384.4239610  1.9087        -386.3326824  11.258  10.487   2.844  50.979
  11     -386.3326824 0.62097        -385.7117137  3.6427        -389.3543979  17.884  16.906   6.505  22.292
  12     -389.3543979  4.1914        -385.1629539 0.39792E-01    -385.2027462  14.964  14.594   4.805  30.179
   7     -385.2027462  3.1223        -382.0804765  2.5919        -384.6723876   6.025   5.275  35.747   4.056
  10     -384.6723876  1.6019        -383.0704396  1.6935        -384.7638909  36.928  33.781   2.176  66.650
  14     -384.7638909  2.5986        -382.1653276  3.6195        -385.7848306  29.186  28.510   2.387  60.736
   2     -385.7848306  6.8574        -378.9274267  2.3952        -381.3226583  37.532  34.240   1.735  83.594
  17     -381.3226583 0.87218E-01    -381.2354402 0.18264E-01    -381.2537041   5.134   5.096   1.788  81.119
   9     -381.2537041 0.56485E-01    -381.1972192 0.30873E-02    -381.2003065   2.379   2.365   2.359  61.458
   6     -381.2003065 0.11003        -381.0902763 0.16836E-01    -381.1071125   1.037   1.034  39.542   3.667

 Number of TS in the path       =     11
 Number of cycles               =      7

 Elapsed time=                               257.33
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             97874 time=         115.12 %= 44.7
 OPTIM> # of energy+gradient+Hessian calls=       774 time=           3.29 %=  1.3
