
 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)@comp23.ch.
                 Created on  5/28/12 at 12:50: 2 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -391.8645413     RMS force=    0.8849644293E-06
 OPTIM> Final energy  =    -379.0342386     RMS force=    0.8130659390E-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=    0.15540E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.76     1 
 

 tryconnect> 560-iteration DNEB run for minima 1_S and 2_F using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2981058282    
 Double-ended search iterations= 560 RMS= 0.1334 Dev= 2.82% S= 70.86 time= 12.16
 Following    2 images are candidates for TS:    7   10  
 Converged to TS (number of iterations):        147
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  38.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1009 steps. Energy=    -384.1816531       time=       2.47
 Minus side of path:                    1306 steps. Energy=    -388.0119849       time=       3.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.1816531  3.0389         -381.1427447  6.8692         -388.0119849  23.780  18.160   2.677  54.158
        *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=     91054.    
 decide> The unconnected minima in the chain and their distances are:
     2       44.02     3     4       17.94     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 3_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 455 RMS= 0.1898 Dev= 2.27% S= 49.61 time= 7.76
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):        139
 Converged to TS (number of iterations):        211
 DNEB run yielded 2 true transition state(s) time=  27.36

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     979 steps. Energy=    -380.1535408       time=       2.23
 Minus side of path:                     991 steps. Energy=    -379.9752270       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1535408  1.3912         -378.7623493  1.2129         -379.9752270  16.170  11.673   2.550  56.873
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     968 steps. Energy=    -377.5896701       time=       2.35
 Minus side of path:                    1253 steps. Energy=    -379.6073070       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.5896701 0.82545E-01     -377.5071255  2.1002         -379.6073070  29.119  28.121   2.196  66.038
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0923 Dev= 0.46% S= 19.34 time= 1.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     981 steps. Energy=    -392.2437606       time=       2.43
 Minus side of path:                     957 steps. Energy=    -391.1057855       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2437606  3.7828         -388.4609430  2.6448         -391.1057855  19.720  16.644  12.746  11.376
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     51199.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.45     8     7       29.26     3     4       17.94     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 8_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.9517 Dev= 0.80% S= 29.58 time= 2.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=  10.88

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     966 steps. Energy=    -381.7153328       time=       2.26
 Minus side of path:                     965 steps. Energy=    -380.9000986       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7153328 0.84860         -380.8667373 0.33361E-01     -380.9000986   9.077   5.374   3.068  47.264
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 3_U and 7_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.5072 Dev= 2.51% S= 32.10 time= 3.13
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1026 steps. Energy=    -377.5896701       time=       2.58
 Minus side of path:                     953 steps. Energy=    -382.1854132       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.5896701  1.1990         -376.3906554  5.7948         -382.1854132  22.880  21.194   2.717  53.368
        Known (#7)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0326 Dev= 2.91% S= 31.96 time= 25.79
 Following    3 images are candidates for TS:    2   15   23  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=   9.87
 isnewts> transition state is the same as number        4 energy=     -388.4609429977
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     915 steps. Energy=    -392.5408513       time=       2.15
 Minus side of path:                     918 steps. Energy=    -391.8645413       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5408513  1.3047         -391.2361569 0.62838         -391.8645413   7.226   7.120   4.691  30.912
        *NEW* (Placed in 14)                                    Known (#1)
 Unconnected minimum 14 found its way to S set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     983 steps. Energy=    -392.2437606       time=       2.52
 Minus side of path:                     938 steps. Energy=    -391.1057855       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2437606  3.7828         -388.4609430  2.6448         -391.1057855  19.720  16.648  12.718  11.401
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     944 steps. Energy=    -388.0119849       time=       3.18
 Minus side of path:                    1189 steps. Energy=    -391.2096379       time=       5.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0119849 0.23992E-01     -387.9879933  3.2216         -391.2096379  22.037  21.694   2.438  59.478
        Known (#4)                                              *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     18351.    
 decide> The unconnected minima in the chain and their distances are:
     2       15.33    12    11       18.83     8    13       15.63     3     4       16.20    14 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2182 Dev= 0.31% S= 16.29 time= 0.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   5.92

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     997 steps. Energy=    -381.7989147       time=       2.41
 Minus side of path:                     967 steps. Energy=    -377.4996888       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7989147  5.4504         -376.3484887  1.1512         -377.4996888  24.101  20.386   4.809  30.151
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.4124 Dev= 2.01% S= 23.80 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   8.29

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1012 steps. Energy=    -380.2510479       time=       2.80
 Minus side of path:                    1093 steps. Energy=    -383.9013294       time=       3.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2510479 0.67080         -379.5802439  4.3211         -383.9013294  36.073  25.132   3.830  37.855
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_U and 13_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0961 Dev= 0.10% S= 16.03 time= 0.83
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     924 steps. Energy=    -382.1854132       time=       3.15
 Minus side of path:                     988 steps. Energy=    -384.1816531       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1854132 0.77984         -381.4055770  2.7761         -384.1816531  18.038  15.636   3.583  40.471
        Known (#13)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 14_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3652 Dev= 0.37% S= 17.61 time= 0.84
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   8.75
 isnewts> transition state is the same as number        4 energy=     -388.4609429977
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 19 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     17230.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.90    17    16       19.31     8    15        1.02    10     9       19.43    14 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1379 Dev= 0.55% S= 14.45 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   7.46

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1161 steps. Energy=    -380.1535408       time=       4.86
 Minus side of path:                     944 steps. Energy=    -378.5302426       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1535408  1.9133         -378.2401919 0.29005         -378.5302426  32.746  31.081   2.643  54.865
        Known (#5)                                              *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 16_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.7389 Dev= 1.35% S= 24.21 time= 1.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        245
 DNEB run yielded 1 true transition state(s) time=  20.78

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1137 steps. Energy=    -383.9013294       time=       4.37
 Minus side of path:                     976 steps. Energy=    -378.3259372       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9013294  6.1925         -377.7088324 0.61710         -378.3259372  34.046  32.622   4.391  33.026
        Known (#19)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0559 Dev= 0.28% S= 1.03 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     838 steps. Energy=    -391.1057855       time=       2.35
 Minus side of path:                     894 steps. Energy=    -391.2096379       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1057855 0.14345E-01     -391.0914404 0.11820         -391.2096379   1.021   1.019  34.471   4.206
        Known (#10)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 9_U and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1635 Dev= 0.18% S= 20.00 time= 1.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   5.72

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     931 steps. Energy=    -392.5628380       time=       2.30
 Minus side of path:                     941 steps. Energy=    -392.2437606       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5628380  1.2460         -391.3168218 0.92694         -392.2437606  20.099  18.579   3.255  44.545
        *NEW* (Placed in 22)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 22 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      5 missing connections, weight=     11638.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.65    20    20        6.43    17    16        1.07    11    12       19.69     8    22       10.59    14 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 20_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1935 Dev= 0.61% S= 14.23 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        155
 DNEB run yielded 1 true transition state(s) time=  11.62
 isnewts> transition state is the same as number       13 energy=     -378.2401919200
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     964 steps. Energy=    -378.5302426       time=       3.08
 Minus side of path:                    1129 steps. Energy=    -380.1535408       time=       4.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.5302426 0.29005         -378.2401919  1.9133         -380.1535408  32.751  31.088   2.633  55.061
        Known (#20)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1731 Dev= 0.05% S= 6.47 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.10

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     949 steps. Energy=    -377.4996888       time=       2.21
 Minus side of path:                     998 steps. Energy=    -378.5884296       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.4996888 0.11963         -377.3800566  1.2084         -378.5884296   8.069   6.631   3.067  47.285
        Known (#17)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0364 Dev= 0.10% S= 1.08 time= 0.19
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.62

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     921 steps. Energy=    -381.7153328       time=       2.09
 Minus side of path:                     941 steps. Energy=    -381.7989147       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.7153328 0.46859E-02     -381.7106469 0.88268E-01     -381.7989147   1.074   1.072   4.959  29.238
        Known (#11)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 8_U and 12_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 4.3905 Dev= 1.60% S= 24.34 time= 1.14
 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=  26.90

 tryconnect> 105-iteration DNEB run for minima 14_S and 22_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1675 Dev= 0.02% S= 10.67 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.29

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     906 steps. Energy=    -392.5628380       time=       2.11
 Minus side of path:                     925 steps. Energy=    -392.3827669       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5628380 0.24748         -392.3153570 0.67410E-01     -392.3827669   4.399   3.731   4.072  35.613
        Known (#22)                                             *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 24 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      4 missing connections, weight=     16413.    
 decide> The unconnected minima in the chain and their distances are:
     2       14.74    23    12       14.48    18    19       21.15     8    24        8.93    14 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 23_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1958 Dev= 0.40% S= 15.29 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   4.98

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     963 steps. Energy=    -378.5884296       time=       2.25
 Minus side of path:                     962 steps. Energy=    -378.5302426       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.5884296 0.64367E-01     -378.5240622 0.61804E-02     -378.5302426   2.370   2.351   2.316  62.614
        Known (#23)                                             Known (#20)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 12_U and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1096 Dev= 0.05% S= 14.67 time= 0.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     946 steps. Energy=    -380.2510479       time=       2.14
 Minus side of path:                    1003 steps. Energy=    -380.9000986       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2510479 0.39477         -379.8562779  1.0438         -380.9000986  16.077  14.490   2.626  55.218
        Known (#18)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 8_U and 19_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1062 Dev= 0.39% S= 21.73 time= 1.71
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1041 steps. Energy=    -379.6073070       time=       2.57
 Minus side of path:                    1110 steps. Energy=    -383.9013294       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.6073070 0.13264         -379.4746666  4.4267         -383.9013294  26.168  21.163   3.276  44.263
        Known (#8)                                              Known (#19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3335 Dev= 0.03% S= 8.98 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.70

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     892 steps. Energy=    -392.5408513       time=       2.09
 Minus side of path:                     947 steps. Energy=    -392.3827669       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5408513 0.63314         -391.9077093 0.47506         -392.3827669   9.429   8.929   2.459  58.972
        Known (#14)                                             Known (#24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     5091.2    
 decide> The unconnected minima in the chain and their distances are:
     2       13.65    20 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 20_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0396 Dev= 4.79% S= 17.34 time= 23.97
 Following    2 images are candidates for TS:    2   20  
 Converged to TS (number of iterations):         97
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=  13.43

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     930 steps. Energy=    -382.0583728       time=       2.04
 Minus side of path:                     959 steps. Energy=    -382.1051302       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0583728 0.24686E-01     -382.0336872 0.71443E-01     -382.1051302   4.480   4.447   3.195  45.388
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                    1212 steps. Energy=    -384.8535949       time=       3.43
 Minus side of path:                     991 steps. Energy=    -378.5302426       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8535949  7.3757         -377.4778708  1.0524         -378.5302426  14.387  12.491  22.934   6.323
        *NEW* (Placed in 27)                                    Known (#20)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 27 minima and 26 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     5371.1    
 decide> The unconnected minima in the chain and their distances are:
     2       13.90    17 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 17_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.0689 Dev= 4.12% S= 16.20 time= 24.29
 Following    3 images are candidates for TS:    3   14   21  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         32
 DNEB run yielded 3 true transition state(s) time=  12.61

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     890 steps. Energy=    -379.0342386       time=       1.97
 Minus side of path:                    1056 steps. Energy=    -382.1051302       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0342386 0.17473E-02     -379.0324913  3.0726         -382.1051302  28.422  28.114   3.562  40.703
        Known (#2)                                              Known (#26)
 Unconnected minimum 26 found its way to F set.

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                    1010 steps. Energy=    -380.6076621       time=       2.45
 Minus side of path:                     984 steps. Energy=    -379.4937231       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.6076621  1.2344         -379.3732928 0.12043         -379.4937231   8.263   6.923   2.805  51.698
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     944 steps. Energy=    -377.4996888       time=       2.31
 Minus side of path:                    1055 steps. Energy=    -384.3799220       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.4996888  1.1321         -376.3676236  8.0123         -384.3799220  13.152  11.624  26.516   5.468
        Known (#17)                                             *NEW* (Placed in 30)
 Unconnected minimum 30 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 30 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     157.76    
 decide> The unconnected minima in the chain and their distances are:
    25        5.40     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 25_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.1253 Dev= 1.41% S= 5.83 time= 0.18
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   6.60

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     980 steps. Energy=    -380.1535408       time=       2.23
 Minus side of path:                     941 steps. Energy=    -379.9164321       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1535408 0.24086         -379.9126838 0.37483E-02     -379.9164321   3.671   3.587   1.874  77.389
        Known (#5)                                              *NEW* (Placed in 31)
 Unconnected minimum 31 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 31 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     299.58    
 decide> The unconnected minima in the chain and their distances are:
    25        6.69    31 
 

 tryconnect> 70-iteration DNEB run for minima 25_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2527 Dev= 0.28% S= 6.92 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   5.83
 isnewts> transition state is the same as number       30 energy=     -379.9126837960
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     984 steps. Energy=    -380.1535408       time=       2.24
 Minus side of path:                     916 steps. Energy=    -379.9164321       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1535408 0.24086         -379.9126838 0.37483E-02     -379.9164321   3.671   3.587   1.873  77.397
        Known (#5)                                              Known (#31)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 31 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     315.52    
 decide> The unconnected minima in the chain and their distances are:
    25        5.40     5 
 

 tryconnect> 420-iteration DNEB run for minima 5_S and 25_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 420 RMS= 0.0607 Dev= 4.15% S= 9.16 time= 6.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     965 steps. Energy=    -380.1535408       time=       2.18
 Minus side of path:                     976 steps. Energy=    -382.7241155       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1535408 0.83897         -379.3145687  3.4095         -382.7241155   9.374   8.729  27.076   5.355
        Known (#5)                                              *NEW* (Placed in 32)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 32 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      1 missing connections, weight=     432.52    
 decide> The unconnected minima in the chain and their distances are:
    26        7.56     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5930 Dev= 0.30% S= 7.78 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     952 steps. Energy=    -380.2017456       time=       2.14
 Minus side of path:                     949 steps. Energy=    -380.1535408       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2017456 0.72449E-01     -380.1292971 0.24244E-01     -380.1535408   4.451   4.419   3.231  44.880
        *NEW* (Placed in 33)                                    Known (#5)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 33 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     157.15    
 decide> The unconnected minima in the chain and their distances are:
    26        5.40    33 
 

 tryconnect> 70-iteration DNEB run for minima 26_F and 33_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2788 Dev= 0.46% S= 5.66 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   7.66

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     977 steps. Energy=    -380.2391243       time=       2.19
 Minus side of path:                    1040 steps. Energy=    -380.2017456       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2391243 0.78774         -379.4513845 0.75036         -380.2017456  19.535  17.834   2.181  66.496
        *NEW* (Placed in 34)                                    Known (#33)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 34 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     256.68    
 decide> The unconnected minima in the chain and their distances are:
    25        6.36    33 
 

 tryconnect> 70-iteration DNEB run for minima 25_F and 33_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3317 Dev= 0.28% S= 6.54 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.67
 isnewts> transition state is the same as number       33 energy=     -380.1292970614
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     957 steps. Energy=    -380.2017456       time=       2.21
 Minus side of path:                     953 steps. Energy=    -380.1535408       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2017456 0.72449E-01     -380.1292971 0.24244E-01     -380.1535408   4.451   4.419   3.230  44.889
        Known (#33)                                             Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 34 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     314.29    
 decide> The unconnected minima in the chain and their distances are:
    26        5.40    33 
 

 tryconnect> 420-iteration DNEB run for minima 26_F and 33_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 420 RMS= 0.0548 Dev= 3.81% S= 8.83 time= 6.43
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     975 steps. Energy=    -380.2017456       time=       3.21
 Minus side of path:                     955 steps. Energy=    -382.7727322       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2017456 0.83969         -379.3620527  3.4107         -382.7727322   9.358   8.712  26.993   5.372
        Known (#33)                                             *NEW* (Placed in 35)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 35 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     471.44    
 decide> The unconnected minima in the chain and their distances are:
    26        5.40    33 
 

 tryconnect> 805-iteration DNEB run for minima 26_F and 33_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0316 Dev= 5.16% S= 10.88 time= 23.12
 Following    2 images are candidates for TS:   14   19  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   7.57
 isnewts> transition state is the same as number       36 energy=     -379.3620526836
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     937 steps. Energy=    -382.7727322       time=       2.56
 Minus side of path:                     981 steps. Energy=    -382.1051302       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7727322  2.7480         -380.0246995  2.0804         -382.1051302  14.272  13.246  21.632   6.703
        Known (#35)                                             Known (#26)

 >>>>>  Path run for ts 38 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     977 steps. Energy=    -380.2017456       time=       2.79
 Minus side of path:                     954 steps. Energy=    -382.7727322       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.2017456 0.83969         -379.3620527  3.4107         -382.7727322   9.358   8.712  26.989   5.373
        Known (#33)                                             Known (#35)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -391.8645413 0.62838        -391.2361569  1.3047        -392.5408513   7.226   7.120   4.691  30.912
  24     -392.5408513 0.63314        -391.9077093 0.47506        -392.3827669   9.429   8.929   2.459  58.972
  20     -392.3827669 0.67410E-01    -392.3153570 0.24748        -392.5628380   4.399   3.731   4.072  35.613
  16     -392.5628380  1.2460        -391.3168218 0.92694        -392.2437606  20.099  18.579   3.255  44.545
   4     -392.2437606  3.7828        -388.4609430  2.6448        -391.1057855  19.720  16.644  12.746  11.376
  15     -391.1057855 0.14345E-01    -391.0914404 0.11820        -391.2096379   1.021   1.019  34.471   4.206
   9     -391.2096379  3.2216        -387.9879933 0.23992E-01    -388.0119849  22.037  21.694   2.438  59.478
   1     -388.0119849  6.8692        -381.1427447  3.0389        -384.1816531  23.780  18.160   2.677  54.158
  12     -384.1816531  2.7761        -381.4055770 0.77984        -382.1854132  18.038  15.636   3.583  40.471
   6     -382.1854132  5.7948        -376.3906554  1.1990        -377.5896701  22.880  21.194   2.717  53.368
   3     -377.5896701 0.82545E-01    -377.5071255  2.1002        -379.6073070  29.119  28.121   2.196  66.038
  23     -379.6073070 0.13264        -379.4746666  4.4267        -383.9013294  26.168  21.163   3.276  44.263
  11     -383.9013294  4.3211        -379.5802439 0.67080        -380.2510479  36.073  25.132   3.830  37.855
  22     -380.2510479 0.39477        -379.8562779  1.0438        -380.9000986  16.077  14.490   2.626  55.218
   5     -380.9000986 0.33361E-01    -380.8667373 0.84860        -381.7153328   9.077   5.374   3.068  47.264
  19     -381.7153328 0.46859E-02    -381.7106469 0.88268E-01    -381.7989147   1.074   1.072   4.959  29.238
  10     -381.7989147  5.4504        -376.3484887  1.1512        -377.4996888  24.101  20.386   4.809  30.151
  18     -377.4996888 0.11963        -377.3800566  1.2084        -378.5884296   8.069   6.631   3.067  47.285
  21     -378.5884296 0.64367E-01    -378.5240622 0.61804E-02    -378.5302426   2.370   2.351   2.316  62.614
  13     -378.5302426 0.29005        -378.2401919  1.9133        -380.1535408  32.746  31.081   2.643  54.865
  33     -380.1535408 0.24244E-01    -380.1292971 0.72449E-01    -380.2017456   4.451   4.419   3.231  44.880
  36     -380.2017456 0.83969        -379.3620527  3.4107        -382.7727322   9.358   8.712  26.993   5.372
  37     -382.7727322  2.7480        -380.0246995  2.0804        -382.1051302  14.272  13.246  21.632   6.703
  27     -382.1051302  3.0726        -379.0324913 0.17473E-02    -379.0342386  28.422  28.114   3.562  40.703

 Number of TS in the path       =     24
 Number of cycles               =     17

 Elapsed time=                               647.83
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            236920 time=         305.14 %= 47.1
 OPTIM> # of energy+gradient+Hessian calls=      2977 time=          12.84 %=  2.0
