OPTIM version 24121, 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 38
keyword> Distance tolerance for distinguising atoms in the same orbit= 0.00100
keyword> Number of groups of permutable atoms= 1
fetchz> LBFGS minimization, maximum steps= 5000
fetchz> Coordinates of second point read from file finish
fetchz> 114 Cartesian coordinates will be optimised for 38 Lennard-Jones+Axilrod-Teller atoms
fetchz> Axilrod-Teller Z*= 0.00000000
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
fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times 0.0000
fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 5000
fetchz> Maximum energy rise in LBFGS minimization= 0.1000000000E-09
fetchz> Number of updates in LBFGS= 10
fetchz> Number of updates in mind= 4
fetchz> Number of updates in neb= 4
fetchz> Initial guess for diagonal elements in LBFGS= 0.1000
fetchz> Maximum step size in LBFGS energy minimization= 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
rotcon> Rotational constants (in cm-1) and principal moments of inertia:
0.98541 0.98541 0.98541 61.09121 61.09121 61.09121
symmetry> The full molecular point group is O h .
symmetry> The largest Abelian subgroup of the full molecular point group is D2h .
symmetry> Distance tolerance= 0.00010 Inertia tolerance= 0.00010
symmetry> Order of full point group= 48
OPTIM> Using translational/rotational ev shift= 1000000.000
OPTIM> Initial energy= -173.9284266 RMS force= 0.6025237844E-08
OPTIM> Final energy = -173.2523784 RMS force= 0.7462744769E-08
KeyConnect> Maximum cycles = 100, maximum images = 30
KeyConnect> Maximum attempts per pair of minima = 1, with increment image density of 5.00
KeyConnect> Image density = 20.00, iteration density = 20.00
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 0.025
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
KeyConnect> Using 50 images and 500 iterations in the first NEB run
KeyDecide> Cost function in Dijkstra algorithm is D^1
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 1 steps with 1 missing connections, weight= 3.1486
decide> The unconnected minima in the chain and their distances are:
2 3.15 1
tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata
tryconnect> 500-iteration DNEB run for minima 1_S and 2_F using 50 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 139.3869611
Double-ended search iterations= 500 RMS= 0.3189 Dev= 8.63% S= 8.51 time= 1.00
Following 4 images are candidates for TS: 22 26 31 44
Converged to TS (number of iterations): 10
Converged to TS (number of iterations): 11
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 4
DNEB run yielded 4 true transition state(s) time= 0.26
>>>>> Path run for ts 1 ...
Plus side of path: 184 steps. Energy= -168.3148916 time= 0.07
Minus side of path: 163 steps. Energy= -168.7162707 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-168.3148916 0.36092 -167.9539692 0.76230 -168.7162707 3.626 1.409 2.080 18.273
*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: 94 steps. Energy= -171.3870162 time= 0.04
Minus side of path: 96 steps. Energy= -168.2976237 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-171.3870162 3.2488 -168.1381881 0.15944 -168.2976237 3.363 1.434 2.000 18.997
*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: 111 steps. Energy= -170.6942035 time= 0.05
Minus side of path: 163 steps. Energy= -170.1675176 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-170.6942035 2.6205 -168.0736639 2.0939 -170.1675176 5.803 2.147 2.097 18.120
*NEW* (Placed in 7) *NEW* (Placed in 8)
Connection established between members of the U set.
>>>>> Path run for ts 4 ...
Plus side of path: 58 steps. Energy= -173.2523784 time= 0.03
Minus side of path: 66 steps. Energy= -172.9586334 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-173.2523784 2.2275 -171.0248730 1.9338 -172.9586334 3.849 1.516 1.465 25.939
Known (#2) *NEW* (Placed in 9)
Unconnected minimum 9 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 2 steps with 1 missing connections, weight= 3.1279
decide> The unconnected minima in the chain and their distances are:
9 3.13 1
tryconnect> 600-iteration DNEB run for minima 1_S and 9_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 10.00000000
Double-ended search iterations= 600 RMS= 0.1399 Dev= 6.66% S= 7.75 time= 0.72
Following 5 images are candidates for TS: 6 9 13 18 25
Converged to TS (number of iterations): 4
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 16
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 4
DNEB run yielded 5 true transition state(s) time= 0.30
>>>>> Path run for ts 5 ...
Plus side of path: 107 steps. Energy= -173.9284266 time= 0.05
Minus side of path: 64 steps. Energy= -169.4031028 time= 0.02
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-173.9284266 4.5665 -169.3619460 0.41157E-01 -169.4031028 3.692 1.263 4.316 8.804
Known (#1) *NEW* (Placed in 10)
Unconnected minimum 10 found its way to S set.
>>>>> Path run for ts 6 ...
Plus side of path: 84 steps. Energy= -169.4031028 time= 0.04
Minus side of path: 119 steps. Energy= -168.9468791 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-169.4031028 0.52101 -168.8820893 0.64790E-01 -168.9468791 1.493 0.869 2.590 14.674
Known (#10) *NEW* (Placed in 11)
Unconnected minimum 11 found its way to S set.
>>>>> Path run for ts 7 ...
Plus side of path: 205 steps. Energy= -168.9233781 time= 0.08
Minus side of path: 117 steps. Energy= -168.9468791 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-168.9233781 0.30704 -168.6163397 0.33054 -168.9468791 2.457 1.241 3.270 11.622
*NEW* (Placed in 12) Known (#11)
Unconnected minimum 12 found its way to S set.
>>>>> Path run for ts 8 ...
Plus side of path: 145 steps. Energy= -168.7828867 time= 0.06
Minus side of path: 175 steps. Energy= -169.2329401 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-168.7828867 1.0162 -167.7666990 1.4662 -169.2329401 4.826 1.681 2.724 13.949
*NEW* (Placed in 13) *NEW* (Placed in 14)
Connection established between members of the U set.
>>>>> Path run for ts 9 ...
Plus side of path: 120 steps. Energy= -172.8777364 time= 0.05
Minus side of path: 85 steps. Energy= -172.9586334 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-172.8777364 4.1994 -168.6783514 4.2803 -172.9586334 6.951 1.793 9.202 4.130
*NEW* (Placed in 15) Known (#9)
Unconnected minimum 15 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 6 steps with 1 missing connections, weight= 2.3960
decide> The unconnected minima in the chain and their distances are:
15 2.40 12
tryconnect> 600-iteration DNEB run for minima 12_S and 15_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 63.85477290
Double-ended search iterations= 600 RMS= 0.1676 Dev= 7.24% S= 4.64 time= 0.72
Following 2 images are candidates for TS: 6 16
Converged to TS (number of iterations): 9
Converged to TS (number of iterations): 4
DNEB run yielded 2 true transition state(s) time= 0.11
>>>>> Path run for ts 10 ...
Plus side of path: 125 steps. Energy= -169.3816738 time= 0.05
Minus side of path: 103 steps. Energy= -169.1168644 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-169.3816738 0.64049 -168.7411799 0.37568 -169.1168644 2.122 1.183 3.437 11.055
*NEW* (Placed in 16) *NEW* (Placed in 17)
Connection established between members of the U set.
>>>>> Path run for ts 11 ...
Plus side of path: 123 steps. Energy= -172.8777364 time= 0.05
Minus side of path: 172 steps. Energy= -169.3816738 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-172.8777364 4.0979 -168.7797967 0.60188 -169.3816738 6.439 2.148 2.963 12.824
Known (#15) Known (#16)
Unconnected minimum 16 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 8 steps with 1 missing connections, weight= 1.0237
decide> The unconnected minima in the chain and their distances are:
17 1.02 12
tryconnect> 400-iteration DNEB run for minima 12_S and 17_F using 20 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 9.070294785
Double-ended search iterations= 74 RMS= 0.0197 Dev= 4.19% S= 1.75 time= 0.06
Following 2 images are candidates for TS: 1 16
Converged to TS (number of iterations): 5
Converged to TS (number of iterations): 5
DNEB run yielded 2 true transition state(s) time= 0.08
>>>>> Path run for ts 12 ...
Plus side of path: 136 steps. Energy= -169.3345832 time= 0.06
Minus side of path: 117 steps. Energy= -168.9233781 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-169.3345832 0.41594 -168.9186443 0.47338E-02 -168.9233781 0.944 0.584 3.358 11.317
*NEW* (Placed in 18) Known (#12)
Unconnected minimum 18 found its way to S set.
>>>>> Path run for ts 13 ...
Plus side of path: 102 steps. Energy= -169.1168644 time= 0.04
Minus side of path: 159 steps. Energy= -169.3345832 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-169.1168644 0.12392 -168.9929404 0.34164 -169.3345832 2.318 0.846 4.723 8.045
Known (#17) Known (#18)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
5 -173.9284266 4.5665 -169.3619460 0.41157E-01 -169.4031028 3.692 1.263 4.316 8.804
6 -169.4031028 0.52101 -168.8820893 0.64790E-01 -168.9468791 1.493 0.869 2.590 14.674
7 -168.9468791 0.33054 -168.6163397 0.30704 -168.9233781 2.457 1.241 3.270 11.622
12 -168.9233781 0.47338E-02 -168.9186443 0.41594 -169.3345832 0.944 0.584 3.358 11.317
13 -169.3345832 0.34164 -168.9929404 0.12392 -169.1168644 2.318 0.846 4.723 8.045
10 -169.1168644 0.37568 -168.7411799 0.64049 -169.3816738 2.122 1.183 3.437 11.055
11 -169.3816738 0.60188 -168.7797967 4.0979 -172.8777364 6.439 2.148 2.963 12.824
9 -172.8777364 4.1994 -168.6783514 4.2803 -172.9586334 6.951 1.793 9.202 4.130
4 -172.9586334 1.9338 -171.0248730 2.2275 -173.2523784 3.849 1.516 1.465 25.939
Number of TS in the path = 9
Number of cycles = 4
Elapsed time= 7.24
OPTIM> # of energy calls= 0 time= 0.00 %= 0.0
OPTIM> # of energy+gradient calls= 66023 time= 1.45 %= 20.1
OPTIM> # of energy+gradient+Hessian calls= 142 time= 0.02 %= 0.2