
 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: 0: 4 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=    -390.5175870     RMS force=    0.9703403158E-06
 OPTIM> Final energy  =    -388.4997561     RMS force=    0.9256327552E-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=     33129.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.12     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0943 Dev= 3.95% S= 40.80 time= 4.09
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.94

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1105 steps. Energy=    -386.7450603       time=       4.21
 Minus side of path:                     921 steps. Energy=    -390.0471823       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.512  23.737   3.875  37.417
        *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=     12208.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3       16.79     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.3586 Dev= 0.47% S= 22.41 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.28
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 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:                    1112 steps. Energy=    -386.7450603       time=       3.62
 Minus side of path:                     939 steps. Energy=    -390.0471823       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.510  23.736   3.879  37.384
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.3575 Dev= 1.75% S= 18.94 time= 1.25
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.15
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     23406.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     4       20.38     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0552 Dev= 4.31% S= 29.42 time= 26.35
 Following    2 images are candidates for TS:    3   15  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   6.73
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     794 steps. Energy=    -388.1845071       time=       1.82
 Minus side of path:                     827 steps. Energy=    -388.4997561       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071  1.0323         -387.1522007  1.3476         -388.4997561   9.535   8.197   4.518  32.093
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F 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= 0.0893 Dev= 1.56% S= 21.73 time= 1.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.31

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1101 steps. Energy=    -390.1844834       time=       4.51
 Minus side of path:                     876 steps. Energy=    -388.2873114       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1844834  1.9350         -388.2495026 0.37809E-01     -388.2873114  26.261  25.900   4.107  35.305
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6572.6    
 decide> The unconnected minima in the chain and their distances are:
     5       16.56     6     7       12.66     1 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.5387 Dev= 1.24% S= 19.89 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.77
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2004 Dev= 0.26% S= 13.08 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     920 steps. Energy=    -390.5175870       time=       2.13
 Minus side of path:                     931 steps. Energy=    -388.3696928       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5175870  2.4722         -388.0453705 0.32432         -388.3696928   4.608   3.971  13.592  10.668
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     7458.6    
 decide> The unconnected minima in the chain and their distances are:
     5       17.67     4     4        6.24     6     7       11.93     8 
 

 tryconnect> 175-iteration DNEB run for minima 4_U and 5_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.2358 Dev= 1.26% S= 20.92 time= 1.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.40
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0907 Dev= 0.15% S= 6.27 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.12

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     849 steps. Energy=    -390.0471823       time=       2.33
 Minus side of path:                     808 steps. Energy=    -390.1844834       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0471823 0.39266E-01     -390.0079160 0.17657         -390.1844834   6.631   6.245   9.086  15.958
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 7_U and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1387 Dev= 0.20% S= 12.18 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     934 steps. Energy=    -387.6629470       time=       2.98
 Minus side of path:                     951 steps. Energy=    -388.3696928       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6629470 0.24828         -387.4146708 0.95502         -388.3696928   8.595   7.911   3.005  48.248
        *NEW* (Placed in 9)                                     Known (#8)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8861.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.28     6     7       11.93     9 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.6796 Dev= 1.63% S= 22.36 time= 1.29
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.04
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 105-iteration DNEB run for minima 7_U and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2547 Dev= 0.33% S= 12.13 time= 0.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.21

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     960 steps. Energy=    -387.6629470       time=       2.78
 Minus side of path:                     910 steps. Energy=    -387.5382471       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6629470 0.27853         -387.3844170 0.15383         -387.5382471  13.554  13.341   4.010  36.155
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     9149.6    
 decide> The unconnected minima in the chain and their distances are:
     5       16.56     6     7        3.99    10 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.1135 Dev= 4.00% S= 29.67 time= 26.80
 Following    3 images are candidates for TS:    5   12   20  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         58
 DNEB run yielded 3 true transition state(s) time=  18.05

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     914 steps. Energy=    -391.1463113       time=       3.72
 Minus side of path:                     775 steps. Energy=    -388.1845071       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1463113  3.2769         -387.8694426 0.31506         -388.1845071  25.550  24.936   6.027  24.058
        *NEW* (Placed in 11)                                    Known (#5)
 Unconnected minimum 11 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     915 steps. Energy=    -391.3018188       time=       3.71
 Minus side of path:                    1120 steps. Energy=    -397.2050545       time=       3.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.3018188  6.5191         -384.7827265  12.422         -397.2050545  30.730  24.742   4.183  34.664
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     872 steps. Energy=    -391.4853456       time=       2.09
 Minus side of path:                     869 steps. Energy=    -390.7745515       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4853456  1.2246         -390.2607480 0.51380         -390.7745515   7.458   7.298   1.981  73.207
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3095 Dev= 0.54% S= 4.11 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.00

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     952 steps. Energy=    -388.2873114       time=       2.36
 Minus side of path:                     949 steps. Energy=    -387.5382471       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2873114  1.8610         -386.4262920  1.1120         -387.5382471   4.347   3.993   4.677  31.000
        Known (#7)                                              Known (#10)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     880.74    
 decide> The unconnected minima in the chain and their distances are:
    11        9.59     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.3736 Dev= 1.19% S= 10.40 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.57

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     900 steps. Energy=    -386.6286818       time=       2.30
 Minus side of path:                     935 steps. Energy=    -391.1463113       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.40092         -386.2277654  4.9185         -391.1463113  12.146   9.299  22.456   6.457
        *NEW* (Placed in 16)                                    Known (#11)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=    0.77524    
 decide> The unconnected minima in the chain and their distances are:
    16        0.92     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 72 RMS= 0.0395 Dev= 1.51% S= 0.93 time= 0.22
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     807 steps. Energy=    -386.6286818       time=       2.20
 Minus side of path:                     888 steps. Energy=    -386.7450603       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.91705E-03     -386.6277648 0.11730         -386.7450603   0.922   0.919  23.067   6.286
        Known (#16)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -390.5175870  2.4722        -388.0453705 0.32432        -388.3696928   4.608   3.971  13.592  10.668
   7     -388.3696928 0.95502        -387.4146708 0.24828        -387.6629470   8.595   7.911   3.005  48.248
   8     -387.6629470 0.27853        -387.3844170 0.15383        -387.5382471  13.554  13.341   4.010  36.155
  12     -387.5382471  1.1120        -386.4262920  1.8610        -388.2873114   4.347   3.993   4.677  31.000
   4     -388.2873114 0.37809E-01    -388.2495026  1.9350        -390.1844834  26.261  25.900   4.107  35.305
   6     -390.1844834 0.17657        -390.0079160 0.39266E-01    -390.0471823   6.631   6.245   9.086  15.958
   1     -390.0471823  10.389        -379.6579591  7.0871        -386.7450603  28.512  23.737   3.875  37.417
  14     -386.7450603 0.11730        -386.6277648 0.91705E-03    -386.6286818   0.922   0.919  23.067   6.286
  13     -386.6286818 0.40092        -386.2277654  4.9185        -391.1463113  12.146   9.299  22.456   6.457
   9     -391.1463113  3.2769        -387.8694426 0.31506        -388.1845071  25.550  24.936   6.027  24.058
   3     -388.1845071  1.0323        -387.1522007  1.3476        -388.4997561   9.535   8.197   4.518  32.093

 Number of TS in the path       =     11
 Number of cycles               =      9

 Elapsed time=                               236.33
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             90459 time=         125.13 %= 52.9
 OPTIM> # of energy+gradient+Hessian calls=       672 time=           3.43 %=  1.5
