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> Hybrid EF/BFGS transition state search, maximum steps= 200
maximum tangent space steps= 3 or 25 when overlap is better than 0.999900
fetchz> Uphill mode is 0 for initial step and 0 after that
fetchz> No Hessian: Rayleigh-Ritz max steps= 50 RMS < 0.0100 and |% change|< 50.
fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method 1
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 XLBFGS= 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> Initial guess for diagonal elements in XLBFGS= 0.1000
fetchz> Maximum step size in LBFGS energy minimization= 0.2000
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
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): 18
Converged to TS (number of iterations): 18
Converged to TS (number of iterations): 11
Converged to TS (number of iterations): 5
DNEB run yielded 4 true transition state(s) time= 0.14
>>>>> Path run for ts 1 ...
Plus side of path: 177 steps. Energy= -168.7162707 time= 0.06
Minus side of path: 174 steps. Energy= -168.3148916 time= 0.06
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-168.7162707 0.76230 -167.9539692 0.36092 -168.3148916 3.595 1.409 2.079 18.282
*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: 91 steps. Energy= -171.3870162 time= 0.03
Minus side of path: 93 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 3.376 1.434 2.000 18.999
*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: 101 steps. Energy= -170.6942035 time= 0.04
Minus side of path: 172 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 5.735 2.146 2.097 18.119
*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: 65 steps. Energy= -173.2523784 time= 0.02
Minus side of path: 73 steps. Energy= -172.9586334 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-173.2523784 2.2275 -171.0248730 1.9338 -172.9586334 3.942 1.516 1.465 25.931
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= 0.1376 Dev= 6.94% S= 7.70 time= 0.72
Following 4 images are candidates for TS: 9 13 18 25
Converged to TS (number of iterations): 6
Converged to TS (number of iterations): 21
Converged to TS (number of iterations): 15
Converged to TS (number of iterations): 5
DNEB run yielded 4 true transition state(s) time= 0.13
>>>>> Path run for ts 5 ...
Plus side of path: 111 steps. Energy= -168.9468791 time= 0.04
Minus side of path: 81 steps. Energy= -169.4031028 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-168.9468791 0.64790E-01 -168.8820893 0.52101 -169.4031028 1.484 0.869 2.589 14.675
*NEW* (Placed in 10) *NEW* (Placed in 11)
Connection established between members of the U set.
>>>>> Path run for ts 6 ...
Plus side of path: 100 steps. Energy= -168.9468791 time= 0.04
Minus side of path: 202 steps. Energy= -168.9233781 time= 0.07
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-168.9468791 0.33054 -168.6163397 0.30704 -168.9233781 2.724 1.241 3.270 11.622
Known (#10) *NEW* (Placed in 12)
Connection established between members of the U set.
>>>>> Path run for ts 7 ...
Plus side of path: 147 steps. Energy= -168.7828867 time= 0.05
Minus side of path: 181 steps. Energy= -169.2329401 time= 0.07
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-168.7828867 1.0162 -167.7666990 1.4662 -169.2329401 4.591 1.681 2.718 13.982
*NEW* (Placed in 13) *NEW* (Placed in 14)
Connection established between members of the U set.
>>>>> Path run for ts 8 ...
Plus side of path: 82 steps. Energy= -172.9586334 time= 0.03
Minus side of path: 130 steps. Energy= -172.8777364 time= 0.05
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-172.9586334 4.2803 -168.6783514 4.1994 -172.8777364 6.959 1.793 9.200 4.130
Known (#9) *NEW* (Placed in 15)
Unconnected minimum 15 found its way to F set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 3 steps with 1 missing connections, weight= 2.9182
decide> The unconnected minima in the chain and their distances are:
15 2.92 1
tryconnect> 600-iteration DNEB run for minima 1_S and 15_F using 30 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 11.02500000
Double-ended search iterations= 600 RMS= 0.1780 Dev= 14.49% S= 6.65 time= 0.73
Following 2 images are candidates for TS: 12 22
Converged to TS (number of iterations): 17
Converged to TS (number of iterations): 10
DNEB run yielded 2 true transition state(s) time= 0.06
>>>>> Path run for ts 9 ...
Plus side of path: 149 steps. Energy= -170.3617423 time= 0.05
Minus side of path: 104 steps. Energy= -169.2669205 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-170.3617423 2.0584 -168.3033889 0.96353 -169.2669205 4.528 1.850 2.056 18.479
*NEW* (Placed in 16) *NEW* (Placed in 17)
Connection established between members of the U set.
>>>>> Path run for ts 10 ...
Plus side of path: 80 steps. Energy= -170.2176781 time= 0.03
Minus side of path: 94 steps. Energy= -170.3617423 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-170.2176781 0.64167 -169.5760118 0.78573 -170.3617423 2.127 1.241 2.582 14.718
*NEW* (Placed in 18) Known (#16)
Connection established between members of the U set.
>>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 18 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
decide> Shortest path in Dijkstra has 6 steps with 2 missing connections, weight= 2.7698
decide> The unconnected minima in the chain and their distances are:
15 1.37 18 17 1.40 1
tryconnect> 540-iteration DNEB run for minima 15_F and 18_U using 27 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 7.835261665
Double-ended search iterations= 37 RMS= 0.0213 Dev= 5.46% S= 1.92 time= 0.04
Following 1 images are candidates for TS: 23
Converged to TS (number of iterations): 4
DNEB run yielded 1 true transition state(s) time= 0.01
>>>>> Path run for ts 11 ...
Plus side of path: 66 steps. Energy= -170.2176781 time= 0.02
Minus side of path: 89 steps. Energy= -172.8777364 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-170.2176781 0.16815 -170.0495269 2.8282 -172.8777364 3.141 1.373 1.833 20.734
Known (#18) Known (#15)
Unconnected minimum 18 found its way to F set.
tryconnect> 540-iteration DNEB run for minima 1_S and 17_F using 27 images (DNEB attempt #1) ...
lbfgs> Final DNEB force constant 139.3869611
Double-ended search iterations= 540 RMS= 0.0811 Dev= 5.90% S= 2.24 time= 0.59
Following 2 images are candidates for TS: 22 27
Converged to TS (number of iterations): 7
Converged to TS (number of iterations): 3
DNEB run yielded 2 true transition state(s) time= 0.02
>>>>> Path run for ts 12 ...
Plus side of path: 74 steps. Energy= -169.4031028 time= 0.03
Minus side of path: 102 steps. Energy= -173.9284266 time= 0.04
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-169.4031028 0.41157E-01 -169.3619460 4.5665 -173.9284266 3.477 1.263 4.331 8.774
Known (#11) Known (#1)
Unconnected minimum 11 found its way to S set.
>>>>> Path run for ts 13 ...
Plus side of path: 73 steps. Energy= -169.2669205 time= 0.03
Minus side of path: 85 steps. Energy= -169.4031028 time= 0.03
E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
-169.2669205 0.13878E-02 -169.2655327 0.13757 -169.4031028 0.659 0.485 3.826 9.933
Known (#17) Known (#11)
Connected path found
ts E+ Ets - E+ Ets Ets - E- E- S D gamma ~N
12 -173.9284266 4.5665 -169.3619460 0.41157E-01 -169.4031028 3.477 1.263 4.331 8.774
13 -169.4031028 0.13757 -169.2655327 0.13878E-02 -169.2669205 0.659 0.485 3.826 9.933
9 -169.2669205 0.96353 -168.3033889 2.0584 -170.3617423 4.528 1.850 2.056 18.479
10 -170.3617423 0.78573 -169.5760118 0.64167 -170.2176781 2.127 1.241 2.582 14.718
11 -170.2176781 0.16815 -170.0495269 2.8282 -172.8777364 3.141 1.373 1.833 20.734
8 -172.8777364 4.1994 -168.6783514 4.2803 -172.9586334 6.959 1.793 9.200 4.130
4 -172.9586334 1.9338 -171.0248730 2.2275 -173.2523784 3.942 1.516 1.465 25.931
Number of TS in the path = 7
Number of cycles = 4
Elapsed time= 6.84
OPTIM> # of energy calls= 0 time= 0.00 %= 0.0
OPTIM> # of energy+gradient calls= 87356 time= 1.93 %= 28.2
OPTIM> # of energy+gradient+Hessian calls= 39 time= 0.00 %= 0.1