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-----------------------------------------------------------
| ===================== |
| x T B |
| ===================== |
| S. Grimme |
| Mulliken Center for Theoretical Chemistry |
| University of Bonn |
-----------------------------------------------------------
* xtb version 6.4.1 (afa7bdf) compiled by 'ehlert@majestix' on 2021-06-10
xtb is free software: you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
xtb is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
Cite this work as:
* C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht,
J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11,
e01493. DOI: 10.1002/wcms.1493
for GFN2-xTB:
* C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019,
15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176
for GFN1-xTB:
* S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017,
13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118
for GFN0-xTB:
* P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint.
DOI: 10.26434/chemrxiv.8326202.v1
for GFN-FF:
* S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673.
DOI: 10.1002/anie.202004239
for DFT-D4:
* E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017,
147, 034112. DOI: 10.1063/1.4993215
* E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher,
C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122.
DOI: 10.1063/1.5090222
* E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys.
2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A
for sTDA-xTB:
* S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103.
DOI: 10.1063/1.4959605
in the mass-spec context:
* V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879.
DOI: 10.1039/c7sc00601b
* J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133.
DOI: 10.1021/acsomega.9b02011
for metadynamics refer to:
* S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862
DOI: 10.1021/acs.jctc.9b00143
for SPH calculations refer to:
* S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714
DOI: 10.1021/acs.jctc.0c01306
with help from (in alphabetical order)
P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher
M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, J. Koopman
C. Lavigne, S. Lehtola, F. März, M. Müller, F. Musil, H. Neugebauer
J. Pisarek, C. Plett, P. Pracht, J. Seibert, P. Shushkov, S. Spicher
M. Stahn, M. Steiner, T. Strunk, J. Stückrath, T. Rose, and J. Unsleber
* started run on 2025/08/20 at 10:59:36.539
-------------------------------------------------
| Calculation Setup |
-------------------------------------------------
program call : xtb Mol0_F_1_1_2_XTB-SP.sdf --input Mol0_F_1_1_2_XTB-SP.xcontrol --acc 0.05
hostname : c14-12
coordinate file : Mol0_F_1_1_2_XTB-SP.sdf
omp threads : 10
number of atoms : 28
number of electrons : 90
charge : 0
spin : 0.0
first test random number : 0.32315649486533
ID Z sym. atoms
1 44 Ru 1
2 8 O 2, 28
3 6 C 3, 5, 6, 8, 10, 12, 14, 15, 17, 21, 27
4 1 H 4, 7, 9, 11, 13, 16, 18-20, 22-24
5 17 Cl 25, 26
-------------------------------------------------
| G F N 2 - x T B |
-------------------------------------------------
Reference 10.1021/acs.jctc.8b01176
* Hamiltonian:
H0-scaling (s, p, d) 1.850000 2.230000 2.230000
zeta-weighting 0.500000
* Dispersion:
s8 2.700000
a1 0.520000
a2 5.000000
s9 5.000000
* Repulsion:
kExp 1.500000 1.000000
rExp 1.000000
* Coulomb:
alpha 2.000000
third order shell-resolved
anisotropic true
a3 3.000000
a5 4.000000
cn-shift 1.200000
cn-exp 4.000000
max-rad 5.000000
...................................................
: SETUP :
:.................................................:
: # basis functions 94 :
: # atomic orbitals 91 :
: # shells 47 :
: # electrons 90 :
: max. iterations 1000 :
: Hamiltonian GFN2-xTB :
: restarted? false :
: GBSA solvation false :
: PC potential false :
: electronic temp. 300.0000000 K :
: accuracy 0.0500000 :
: -> integral cutoff 0.3801030E+02 :
: -> integral neglect 0.5000000E-09 :
: -> SCF convergence 0.5000000E-07 Eh :
: -> wf. convergence 0.5000000E-05 e :
: Broyden damping 0.4000000 :
...................................................
iter E dE RMSdq gap omega full diag
1 -48.1051828 -0.481052E+02 0.101E+01 0.88 0.0 T
2 -42.1620134 0.594317E+01 0.162E+01 0.27 1.0 T
3 -50.1657014 -0.800369E+01 0.518E+00 0.78 1.0 T
4 -50.4303787 -0.264677E+00 0.461E+00 1.26 1.0 T
5 -50.4740370 -0.436583E-01 0.344E+00 1.16 1.0 T
6 -50.6422202 -0.168183E+00 0.155E+00 0.67 1.0 T
7 -50.6606589 -0.184387E-01 0.142E+00 0.76 1.0 T
8 -50.6854591 -0.248001E-01 0.409E-01 0.61 1.0 T
9 -50.6852715 0.187590E-03 0.279E-01 0.68 1.0 T
10 -50.6866002 -0.132874E-02 0.127E-01 0.64 1.0 T
11 -50.6867105 -0.110255E-03 0.744E-02 0.64 1.0 T
12 -50.6867227 -0.122469E-04 0.637E-02 0.65 1.0 T
13 -50.6867818 -0.591044E-04 0.309E-02 0.65 1.0 T
14 -50.6867886 -0.679212E-05 0.191E-02 0.65 1.0 T
15 -50.6867908 -0.217101E-05 0.153E-02 0.65 1.2 T
16 -50.6867936 -0.281223E-05 0.683E-03 0.65 2.8 T
17 -50.6867939 -0.325780E-06 0.446E-03 0.65 4.2 T
18 -50.6867941 -0.189521E-06 0.327E-03 0.65 5.8 T
19 -50.6867942 -0.407616E-07 0.190E-03 0.65 10.0 T
20 -50.6867942 -0.145946E-07 0.107E-03 0.65 17.7 T
21 -50.6867942 -0.139068E-07 0.923E-04 0.65 20.5 T
22 -50.6867942 -0.987335E-08 0.367E-04 0.65 51.4 T
23 -50.6867942 -0.152327E-08 0.280E-04 0.65 67.5 T
24 -50.6867942 -0.444729E-09 0.281E-04 0.65 67.3 T
25 -50.6867942 -0.599606E-09 0.850E-05 0.65 222.5 T
26 -50.6867942 -0.621441E-10 0.236E-05 0.65 801.4 T
27 -50.6867942 -0.756728E-11 0.149E-05 0.65 1270.5 T
*** convergence criteria satisfied after 27 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -1.0385780 -28.2611
... ... ... ...
39 2.0000 -0.4107215 -11.1763
40 2.0000 -0.4039586 -10.9923
41 2.0000 -0.3975472 -10.8178
42 2.0000 -0.3920415 -10.6680
43 2.0000 -0.3815224 -10.3818
44 2.0000 -0.3685907 -10.0299
45 2.0000 -0.3597492 -9.7893 (HOMO)
46 0.0000 -0.3357833 -9.1371 (LUMO)
47 -0.3025055 -8.2316
48 -0.2851544 -7.7594
49 -0.2700218 -7.3477
50 -0.2582734 -7.0280
... ... ...
91 1.2246143 33.3235
-------------------------------------------------------------
HL-Gap 0.0239659 Eh 0.6521 eV
Fermi-level -0.3477662 Eh -9.4632 eV
SCC (total) 0 d, 0 h, 0 min, 0.084 sec
SCC setup ... 0 min, 0.000 sec ( 0.356%)
Dispersion ... 0 min, 0.000 sec ( 0.374%)
classical contributions ... 0 min, 0.000 sec ( 0.093%)
integral evaluation ... 0 min, 0.002 sec ( 2.810%)
iterations ... 0 min, 0.054 sec ( 63.617%)
molecular gradient ... 0 min, 0.005 sec ( 5.494%)
printout ... 0 min, 0.023 sec ( 27.207%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -50.115261285311 Eh ::
:: gradient norm 0.097852301795 Eh/a0 ::
:: HOMO-LUMO gap 0.652145102575 eV ::
::.................................................::
:: SCC energy -50.686794191966 Eh ::
:: -> isotropic ES 0.041353687928 Eh ::
:: -> anisotropic ES -0.003406600907 Eh ::
:: -> anisotropic XC 0.014880477504 Eh ::
:: -> dispersion -0.034408364350 Eh ::
:: repulsion energy 0.571034551863 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000605 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
-------------------------------------------------
| Property Printout |
-------------------------------------------------
* Orbital Energies and Occupations
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -1.0385780 -28.2611
... ... ... ...
33 2.0000 -0.4635712 -12.6144
34 2.0000 -0.4579964 -12.4627
35 2.0000 -0.4331477 -11.7865
36 2.0000 -0.4318218 -11.7505
37 2.0000 -0.4200175 -11.4293
38 2.0000 -0.4136369 -11.2556
39 2.0000 -0.4107215 -11.1763
40 2.0000 -0.4039586 -10.9923
41 2.0000 -0.3975472 -10.8178
42 2.0000 -0.3920415 -10.6680
43 2.0000 -0.3815224 -10.3818
44 2.0000 -0.3685907 -10.0299
45 2.0000 -0.3597492 -9.7893 (HOMO)
46 0.0000 -0.3357833 -9.1371 (LUMO)
47 -0.3025055 -8.2316
48 -0.2851544 -7.7594
49 -0.2700218 -7.3477
50 -0.2582734 -7.0280
51 -0.2528097 -6.8793
52 -0.2215839 -6.0296
53 -0.1214908 -3.3059
54 -0.0922401 -2.5100
55 0.0163784 0.4457
56 0.0637839 1.7356
... ... ...
91 1.2246143 33.3235
-------------------------------------------------------------
HL-Gap 0.0239659 Eh 0.6521 eV
Fermi-level -0.3477662 Eh -9.4632 eV
# Z covCN q C6AA α(0)
1 44 Ru 4.114 -0.074 318.852 37.824
2 8 O 2.221 -0.174 16.892 5.551
3 6 C 2.856 -0.024 28.603 8.766
4 1 H 0.927 0.107 1.725 2.054
5 6 C 3.054 0.023 27.433 8.590
6 6 C 2.919 -0.025 28.631 8.775
7 1 H 0.927 0.065 2.142 2.289
8 6 C 2.914 -0.031 28.772 8.796
9 1 H 0.926 0.056 2.246 2.343
10 6 C 2.920 -0.021 28.532 8.759
11 1 H 0.926 0.058 2.227 2.333
12 6 C 2.911 -0.049 29.204 8.861
13 1 H 0.926 0.056 2.245 2.343
14 6 C 2.868 0.147 24.808 8.165
15 6 C 3.715 0.119 18.754 6.187
16 1 H 0.923 0.044 2.394 2.420
17 6 C 3.752 -0.123 22.915 6.826
18 1 H 0.925 0.046 2.372 2.408
19 1 H 0.925 0.052 2.293 2.368
20 1 H 0.925 0.089 1.889 2.150
21 6 C 3.752 -0.110 22.672 6.790
22 1 H 0.925 0.055 2.260 2.351
23 1 H 0.925 0.086 1.922 2.168
24 1 H 0.924 0.059 2.205 2.322
25 17 Cl 0.831 -0.283 108.119 15.907
26 17 Cl 0.832 -0.266 107.526 15.863
27 6 C 1.754 0.198 26.560 8.334
28 8 O 0.856 -0.080 16.218 5.399
Mol. C6AA /au·bohr⁶ : 14353.822765
Mol. C8AA /au·bohr⁸ : 501912.671970
Mol. α(0) /au : 196.942708
Wiberg/Mayer (AO) data.
largest (>0.10) Wiberg bond orders for each atom
---------------------------------------------------------------------------
# Z sym total # sym WBO # sym WBO # sym WBO
---------------------------------------------------------------------------
1 44 Ru 5.679 -- 3 C 1.536 27 C 1.073 26 Cl 1.022
25 Cl 0.967 2 O 0.390 28 O 0.198
14 C 0.116
2 8 O 2.510 -- 14 C 1.015 15 C 0.879 1 Ru 0.390
3 6 C 3.932 -- 1 Ru 1.536 5 C 1.273 4 H 0.872
4 1 H 0.987 -- 3 C 0.872
5 6 C 3.989 -- 3 C 1.273 6 C 1.262 14 C 1.200
6 6 C 3.967 -- 8 C 1.512 5 C 1.262 7 H 0.966
7 1 H 0.995 -- 6 C 0.966
8 6 C 3.989 -- 6 C 1.512 10 C 1.378 9 H 0.967
9 1 H 0.994 -- 8 C 0.967
10 6 C 3.899 -- 12 C 1.441 8 C 1.378 11 H 0.969
11 1 H 0.996 -- 10 C 0.969
12 6 C 3.986 -- 10 C 1.441 14 C 1.404 13 H 0.959
13 1 H 0.996 -- 12 C 0.959
14 6 C 3.923 -- 12 C 1.404 5 C 1.200 2 O 1.015
1 Ru 0.116
15 6 C 3.909 -- 21 C 1.010 17 C 1.009 16 H 0.955
2 O 0.879
16 1 H 0.997 -- 15 C 0.955
17 6 C 3.984 -- 15 C 1.009 18 H 0.980 19 H 0.979
20 H 0.966
18 1 H 0.998 -- 17 C 0.980
19 1 H 0.997 -- 17 C 0.979
20 1 H 0.992 -- 17 C 0.966
21 6 C 3.986 -- 15 C 1.010 22 H 0.978 24 H 0.977
23 H 0.959
22 1 H 0.997 -- 21 C 0.978
23 1 H 0.992 -- 21 C 0.959
24 1 H 0.995 -- 21 C 0.977
25 17 Cl 1.216 -- 1 Ru 0.967
26 17 Cl 1.206 -- 1 Ru 1.022
27 6 C 3.520 -- 28 O 2.318 1 Ru 1.073
28 8 O 2.581 -- 27 C 2.318 1 Ru 0.198
---------------------------------------------------------------------------
Topologies differ in bond orders
Writing corrected topology to xtbtopo.sdf
molecular dipole:
x y z tot (Debye)
q only: 3.751 0.771 0.679
full: 3.515 1.315 0.476 9.616
molecular quadrupole (traceless):
xx xy yy xz yz zz
q only: -3.171 -5.482 11.399 -7.202 -1.085 -8.227
q+dip: -1.706 -7.504 11.127 -6.253 0.974 -9.421
full: -2.309 -7.933 10.474 -5.477 0.724 -8.165
-------------------------------------------------
| TOTAL ENERGY -50.115261285311 Eh |
| GRADIENT NORM 0.097852301795 Eh/α |
| HOMO-LUMO GAP 0.652145102575 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2025/08/20 at 10:59:36.698
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.159 sec
* cpu-time: 0 d, 0 h, 0 min, 1.159 sec
* ratio c/w: 7.296 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.084 sec
* cpu-time: 0 d, 0 h, 0 min, 0.783 sec
* ratio c/w: 9.272 speedup
normal termination of xtb