You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
1710 lines
89 KiB
1710 lines
89 KiB
2 years ago
|
|
||
|
*****************
|
||
|
* O R C A *
|
||
|
*****************
|
||
|
|
||
|
#,
|
||
|
###
|
||
|
####
|
||
|
#####
|
||
|
######
|
||
|
########,
|
||
|
,,################,,,,,
|
||
|
,,#################################,,
|
||
|
,,##########################################,,
|
||
|
,#########################################, ''#####,
|
||
|
,#############################################,, '####,
|
||
|
,##################################################,,,,####,
|
||
|
,###########'''' ''''###############################
|
||
|
,#####'' ,,,,##########,,,, '''####''' '####
|
||
|
,##' ,,,,###########################,,, '##
|
||
|
' ,,###'''' '''############,,,
|
||
|
,,##'' '''############,,,, ,,,,,,###''
|
||
|
,#'' '''#######################'''
|
||
|
' ''''####''''
|
||
|
,#######, #######, ,#######, ##
|
||
|
,#' '#, ## ## ,#' '#, #''# ###### ,####,
|
||
|
## ## ## ,#' ## #' '# # #' '#
|
||
|
## ## ####### ## ,######, #####, # #
|
||
|
'#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
|
||
|
'#######' ## ## '#######' #' '# #####' # '####'
|
||
|
|
||
|
|
||
|
|
||
|
#######################################################
|
||
|
# -***- #
|
||
|
# Department of theory and spectroscopy #
|
||
|
# Directorship and core code : Frank Neese #
|
||
|
# Max Planck Institute fuer Kohlenforschung #
|
||
|
# Kaiser Wilhelm Platz 1 #
|
||
|
# D-45470 Muelheim/Ruhr #
|
||
|
# Germany #
|
||
|
# #
|
||
|
# All rights reserved #
|
||
|
# -***- #
|
||
|
#######################################################
|
||
|
|
||
|
|
||
|
Program Version 5.0.2 - RELEASE -
|
||
|
|
||
|
|
||
|
With contributions from (in alphabetic order):
|
||
|
Daniel Aravena : Magnetic Suceptibility
|
||
|
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
|
||
|
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
|
||
|
Ute Becker : Parallelization
|
||
|
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
|
||
|
Martin Brehm : Molecular dynamics
|
||
|
Dmytro Bykov : SCF Hessian
|
||
|
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
|
||
|
Dipayan Datta : RHF DLPNO-CCSD density
|
||
|
Achintya Kumar Dutta : EOM-CC, STEOM-CC
|
||
|
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
|
||
|
Miquel Garcia : C-PCM and meta-GGA Hessian, CC/C-PCM, Gaussian charge scheme
|
||
|
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
|
||
|
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
|
||
|
Benjamin Helmich-Paris : MC-RPA, TRAH-SCF, COSX integrals
|
||
|
Lee Huntington : MR-EOM, pCC
|
||
|
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
|
||
|
Marcus Kettner : VPT2
|
||
|
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K
|
||
|
Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
|
||
|
Martin Krupicka : Initial AUTO-CI
|
||
|
Lucas Lang : DCDCAS
|
||
|
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
|
||
|
Dagmar Lenk : GEPOL surface, SMD
|
||
|
Dimitrios Liakos : Extrapolation schemes; Compound Job, initial MDCI parallelization
|
||
|
Dimitrios Manganas : Further ROCIS development; embedding schemes
|
||
|
Dimitrios Pantazis : SARC Basis sets
|
||
|
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
|
||
|
Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS
|
||
|
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
|
||
|
Christoph Reimann : Effective Core Potentials
|
||
|
Marius Retegan : Local ZFS, SOC
|
||
|
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
|
||
|
Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB
|
||
|
Michael Roemelt : Original ROCIS implementation
|
||
|
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
|
||
|
Barbara Sandhoefer : DKH picture change effects
|
||
|
Avijit Sen : IP-ROCIS
|
||
|
Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI
|
||
|
Bernardo de Souza : ESD, SOC TD-DFT
|
||
|
Georgi Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response
|
||
|
Willem Van den Heuvel : Paramagnetic NMR
|
||
|
Boris Wezisla : Elementary symmetry handling
|
||
|
Frank Wennmohs : Technical directorship
|
||
|
|
||
|
|
||
|
We gratefully acknowledge several colleagues who have allowed us to
|
||
|
interface, adapt or use parts of their codes:
|
||
|
Stefan Grimme, W. Hujo, H. Kruse, P. Pracht, : VdW corrections, initial TS optimization,
|
||
|
C. Bannwarth, S. Ehlert DFT functionals, gCP, sTDA/sTD-DF
|
||
|
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
|
||
|
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
|
||
|
Ulf Ekstrom : XCFun DFT Library
|
||
|
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
|
||
|
Jiri Pittner, Ondrej Demel : Mk-CCSD
|
||
|
Frank Weinhold : gennbo (NPA and NBO analysis)
|
||
|
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
|
||
|
Lars Goerigk : TD-DFT with DH, B97 family of functionals
|
||
|
V. Asgeirsson, H. Jonsson : NEB implementation
|
||
|
FAccTs GmbH : IRC, NEB, NEB-TS, DLPNO-Multilevel, CI-OPT
|
||
|
MM, QMMM, 2- and 3-layer-ONIOM, Crystal-QMMM,
|
||
|
LR-CPCM, SF, NACMEs, symmetry and pop. for TD-DFT,
|
||
|
nearIR, NL-DFT gradient (VV10), updates on ESD,
|
||
|
ML-optimized integration grids
|
||
|
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
|
||
|
Liviu Ungur et al : ANISO software
|
||
|
|
||
|
|
||
|
Your calculation uses the libint2 library for the computation of 2-el integrals
|
||
|
For citations please refer to: http://libint.valeyev.net
|
||
|
|
||
|
Your ORCA version has been built with support for libXC version: 5.1.0
|
||
|
For citations please refer to: https://tddft.org/programs/libxc/
|
||
|
|
||
|
This ORCA versions uses:
|
||
|
CBLAS interface : Fast vector & matrix operations
|
||
|
LAPACKE interface : Fast linear algebra routines
|
||
|
SCALAPACK package : Parallel linear algebra routines
|
||
|
Shared memory : Shared parallel matrices
|
||
|
BLAS/LAPACK : OpenBLAS 0.3.15 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SkylakeX SINGLE_THREADED
|
||
|
Core in use : SkylakeX
|
||
|
Copyright (c) 2011-2014, The OpenBLAS Project
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
***************************************
|
||
|
The coordinates will be read from file: geom.xyz
|
||
|
***************************************
|
||
|
|
||
|
|
||
|
Your calculation utilizes the semiempirical GFN2-xTB method
|
||
|
Please cite in your paper:
|
||
|
C. Bannwarth, Ehlert S., S. Grimme, J. Chem. Theory Comput., 15, (2019), 1652.
|
||
|
|
||
|
|
||
|
================================================================================
|
||
|
|
||
|
================================================================================
|
||
|
WARNINGS
|
||
|
Please study these warnings very carefully!
|
||
|
================================================================================
|
||
|
|
||
|
|
||
|
WARNING: Geometry Optimization
|
||
|
===> : Switching off AutoStart
|
||
|
For restart on a previous wavefunction, please use MOREAD
|
||
|
|
||
|
WARNING: Found dipole moment calculation with XTB calculation
|
||
|
===> : Switching off dipole moment calculation
|
||
|
|
||
|
|
||
|
WARNING: TRAH-SCF for XTB is not implemented!
|
||
|
===> : Turning TRAH off!
|
||
|
|
||
|
================================================================================
|
||
|
INPUT FILE
|
||
|
================================================================================
|
||
|
NAME = cmmd.in
|
||
|
| 1> #CMMDE generated Orca input file
|
||
|
| 2> !XTB2 opt
|
||
|
| 3> %pal
|
||
|
| 4> nprocs 1
|
||
|
| 5> end
|
||
|
| 6>
|
||
|
| 7> *xyzfile 0 1 geom.xyz
|
||
|
| 8>
|
||
|
| 9>
|
||
|
| 10> ****END OF INPUT****
|
||
|
================================================================================
|
||
|
|
||
|
*****************************
|
||
|
* Geometry Optimization Run *
|
||
|
*****************************
|
||
|
|
||
|
Geometry optimization settings:
|
||
|
Update method Update .... BFGS
|
||
|
Choice of coordinates CoordSys .... Z-matrix Internals
|
||
|
Initial Hessian InHess .... Almoef's Model
|
||
|
|
||
|
Convergence Tolerances:
|
||
|
Energy Change TolE .... 5.0000e-06 Eh
|
||
|
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
|
||
|
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
|
||
|
Max. Displacement TolMAXD .... 4.0000e-03 bohr
|
||
|
RMS Displacement TolRMSD .... 2.0000e-03 bohr
|
||
|
Strict Convergence .... False
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA OPTIMIZATION COORDINATE SETUP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
The optimization will be done in new redundant internal coordinates
|
||
|
Making redundant internal coordinates ... (new redundants) done
|
||
|
Evaluating the initial hessian ... (Almloef) done
|
||
|
Evaluating the coordinates ... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G-matrix .... done
|
||
|
Diagonalizing the G-matrix .... done
|
||
|
The first mode is .... 24
|
||
|
The number of degrees of freedom .... 30
|
||
|
|
||
|
-----------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
|
||
|
|
||
|
-----------------------------------------------------------------
|
||
|
Definition Initial Value Approx d2E/dq
|
||
|
-----------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.3950 0.613451
|
||
|
2. B(C 2,C 1) 1.3947 0.614202
|
||
|
3. B(C 3,C 2) 1.3949 0.613576
|
||
|
4. B(C 4,C 3) 1.3949 0.613739
|
||
|
5. B(C 5,C 4) 1.3947 0.614057
|
||
|
6. B(C 5,C 0) 1.3947 0.614134
|
||
|
7. B(H 6,C 0) 1.0867 0.364496
|
||
|
8. B(H 7,C 1) 1.0866 0.364619
|
||
|
9. B(H 8,C 2) 1.0867 0.364500
|
||
|
10. B(H 9,C 3) 1.0865 0.364768
|
||
|
11. B(H 10,C 4) 1.0868 0.364328
|
||
|
12. B(H 11,C 5) 1.0867 0.364525
|
||
|
13. A(C 1,C 0,C 5) 119.9985 0.432498
|
||
|
14. A(C 1,C 0,H 6) 119.9915 0.352999
|
||
|
15. A(C 5,C 0,H 6) 120.0100 0.353066
|
||
|
16. A(C 2,C 1,H 7) 120.0112 0.353093
|
||
|
17. A(C 0,C 1,C 2) 119.9923 0.432506
|
||
|
18. A(C 0,C 1,H 7) 119.9965 0.353020
|
||
|
19. A(C 3,C 2,H 8) 119.9904 0.353012
|
||
|
20. A(C 1,C 2,H 8) 119.9986 0.353073
|
||
|
21. A(C 1,C 2,C 3) 120.0110 0.432522
|
||
|
22. A(C 4,C 3,H 9) 120.0060 0.353072
|
||
|
23. A(C 2,C 3,H 9) 120.0051 0.353056
|
||
|
24. A(C 2,C 3,C 4) 119.9889 0.432464
|
||
|
25. A(C 3,C 4,H 10) 119.9962 0.353000
|
||
|
26. A(C 3,C 4,C 5) 120.0006 0.432525
|
||
|
27. A(C 5,C 4,H 10) 120.0032 0.353031
|
||
|
28. A(C 0,C 5,C 4) 120.0085 0.432575
|
||
|
29. A(C 4,C 5,H 11) 120.0010 0.353063
|
||
|
30. A(C 0,C 5,H 11) 119.9904 0.353071
|
||
|
31. D(H 7,C 1,C 0,C 5) -179.9604 0.026008
|
||
|
32. D(H 7,C 1,C 0,H 6) 0.0383 0.026008
|
||
|
33. D(C 2,C 1,C 0,H 6) -179.9399 0.026008
|
||
|
34. D(C 2,C 1,C 0,C 5) 0.0614 0.026008
|
||
|
35. D(H 8,C 2,C 1,C 0) 179.8875 0.026075
|
||
|
36. D(C 3,C 2,C 1,C 0) -0.1354 0.026075
|
||
|
37. D(C 3,C 2,C 1,H 7) 179.8864 0.026075
|
||
|
38. D(H 8,C 2,C 1,H 7) -0.0907 0.026075
|
||
|
39. D(H 9,C 3,C 2,H 8) 0.0470 0.026019
|
||
|
40. D(H 9,C 3,C 2,C 1) -179.9301 0.026019
|
||
|
41. D(C 4,C 3,C 2,H 8) -179.9511 0.026019
|
||
|
42. D(C 4,C 3,C 2,C 1) 0.0718 0.026019
|
||
|
43. D(H 10,C 4,C 3,C 2) -179.9591 0.026033
|
||
|
44. D(C 5,C 4,C 3,H 9) -179.9323 0.026033
|
||
|
45. D(C 5,C 4,C 3,C 2) 0.0658 0.026033
|
||
|
46. D(H 10,C 4,C 3,H 9) 0.0427 0.026033
|
||
|
47. D(H 11,C 5,C 4,H 10) -0.1033 0.026062
|
||
|
48. D(C 0,C 5,C 4,H 10) 179.8851 0.026062
|
||
|
49. D(C 0,C 5,C 4,C 3) -0.1398 0.026062
|
||
|
50. D(H 11,C 5,C 0,H 6) 0.0659 0.026069
|
||
|
51. D(H 11,C 5,C 0,C 1) -179.9354 0.026069
|
||
|
52. D(H 11,C 5,C 4,C 3) 179.8717 0.026062
|
||
|
53. D(C 4,C 5,C 0,H 6) -179.9225 0.026069
|
||
|
54. D(C 4,C 5,C 0,C 1) 0.0762 0.026069
|
||
|
-----------------------------------------------------------------
|
||
|
|
||
|
Number of atoms .... 12
|
||
|
Number of degrees of freedom .... 54
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 1 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C 1.382680 -0.221770 0.005570
|
||
|
C 0.506340 -1.307050 -0.008130
|
||
|
C -0.871400 -1.090590 -0.014570
|
||
|
C -1.373230 0.210910 -0.004460
|
||
|
C -0.496830 1.295960 0.010580
|
||
|
C 0.880990 1.079530 0.014120
|
||
|
H 2.456200 -0.390440 0.009600
|
||
|
H 0.897240 -2.320890 -0.014140
|
||
|
H -1.554150 -1.935930 -0.027090
|
||
|
H -2.446570 0.379420 -0.008330
|
||
|
H -0.887690 2.310030 0.019130
|
||
|
H 1.563770 1.924860 0.023730
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 2.612887 -0.419085 0.010526
|
||
|
1 C 6.0000 0 12.011 0.956844 -2.469967 -0.015363
|
||
|
2 C 6.0000 0 12.011 -1.646707 -2.060916 -0.027533
|
||
|
3 C 6.0000 0 12.011 -2.595029 0.398562 -0.008428
|
||
|
4 C 6.0000 0 12.011 -0.938873 2.449009 0.019993
|
||
|
5 C 6.0000 0 12.011 1.664830 2.040016 0.026683
|
||
|
6 H 1.0000 0 1.008 4.641545 -0.737825 0.018141
|
||
|
7 H 1.0000 0 1.008 1.695538 -4.385846 -0.026721
|
||
|
8 H 1.0000 0 1.008 -2.936918 -3.658378 -0.051193
|
||
|
9 H 1.0000 0 1.008 -4.623347 0.717000 -0.015741
|
||
|
10 H 1.0000 0 1.008 -1.677491 4.365324 0.036150
|
||
|
11 H 1.0000 0 1.008 2.955097 3.637458 0.044843
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
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 ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
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 2022/06/26 at 09:13:01.051
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 12
|
||
|
number of electrons : 30
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.05298797103908
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-6
|
||
|
2 1 H 7-12
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| 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 30 :
|
||
|
: # atomic orbitals 30 :
|
||
|
: # shells 18 :
|
||
|
: # electrons 30 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? false :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> SCF convergence 0.1000000E-05 Eh :
|
||
|
: -> wf. convergence 0.1000000E-03 e :
|
||
|
: Broyden damping 0.4000000 :
|
||
|
...................................................
|
||
|
|
||
|
iter E dE RMSdq gap omega full diag
|
||
|
1 -16.1615201 -0.161615E+02 0.494E+00 4.84 0.0 T
|
||
|
2 -16.1767145 -0.151944E-01 0.296E+00 4.83 1.0 T
|
||
|
3 -16.1770942 -0.379688E-03 0.492E-01 4.83 1.0 T
|
||
|
4 -16.1774041 -0.309971E-03 0.515E-02 4.82 1.0 T
|
||
|
5 -16.1774041 0.174099E-07 0.659E-03 4.82 4.4 T
|
||
|
6 -16.1774041 -0.309461E-07 0.180E-03 4.82 16.0 T
|
||
|
7 -16.1774042 -0.311983E-07 0.588E-04 4.82 49.1 T
|
||
|
8 -16.1774042 0.808171E-10 0.178E-04 4.82 162.4 T
|
||
|
|
||
|
*** convergence criteria satisfied after 8 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6387825 -17.3822
|
||
|
... ... ... ...
|
||
|
9 2.0000 -0.4756453 -12.9430
|
||
|
10 2.0000 -0.4756384 -12.9428
|
||
|
11 2.0000 -0.4718343 -12.8393
|
||
|
12 2.0000 -0.4219300 -11.4813
|
||
|
13 2.0000 -0.4218886 -11.4802
|
||
|
14 2.0000 -0.4009568 -10.9106
|
||
|
15 2.0000 -0.4009234 -10.9097 (HOMO)
|
||
|
16 -0.2236200 -6.0850 (LUMO)
|
||
|
17 -0.2235509 -6.0831
|
||
|
18 -0.0961178 -2.6155
|
||
|
19 0.1107873 3.0147
|
||
|
20 0.1226310 3.3370
|
||
|
... ... ...
|
||
|
30 0.6433999 17.5078
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.1773034 Eh 4.8247 eV
|
||
|
Fermi-level -0.3122717 Eh -8.4973 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.049 sec
|
||
|
SCC setup ... 0 min, 0.001 sec ( 1.090%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.181%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.985%)
|
||
|
integral evaluation ... 0 min, 0.003 sec ( 5.776%)
|
||
|
iterations ... 0 min, 0.041 sec ( 83.251%)
|
||
|
molecular gradient ... 0 min, 0.004 sec ( 8.364%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.330%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -15.878848475482 Eh ::
|
||
|
:: gradient norm 0.019149425975 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 4.824670438233 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -16.177404175194 Eh ::
|
||
|
:: -> isotropic ES 0.000752368509 Eh ::
|
||
|
:: -> anisotropic ES 0.002689473865 Eh ::
|
||
|
:: -> anisotropic XC 0.013008868445 Eh ::
|
||
|
:: -> dispersion -0.007987832843 Eh ::
|
||
|
:: repulsion energy 0.298548672022 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -15.878848475482 Eh |
|
||
|
| GRADIENT NORM 0.019149425975 Eh/α |
|
||
|
| HOMO-LUMO GAP 4.824670438233 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/06/26 at 09:13:01.140
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.088 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.032 sec
|
||
|
* ratio c/w: 0.362 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.049 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.014 sec
|
||
|
* ratio c/w: 0.295 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -15.878848475480
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 12
|
||
|
Number of internal coordinates .... 54
|
||
|
Current Energy .... -15.878848475 Eh
|
||
|
Current gradient norm .... 0.019149426 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Evaluating the initial hessian .... (Almloef) done
|
||
|
Projecting the Hessian .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.998622698
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.001470266 0.026024439 0.026025966 0.026033561 0.026041952
|
||
|
Length of the computed step .... 0.052538613
|
||
|
The final length of the internal step .... 0.052538613
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0071495997
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0141313345 RMS(Int)= 0.0071497568
|
||
|
Iter 1: RMS(Cart)= 0.0000052351 RMS(Int)= 0.0000037874
|
||
|
Iter 2: RMS(Cart)= 0.0000000333 RMS(Int)= 0.0000000244
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
RMS gradient 0.0039083086 0.0001000000 NO
|
||
|
MAX gradient 0.0109681387 0.0003000000 NO
|
||
|
RMS step 0.0071495997 0.0020000000 NO
|
||
|
MAX step 0.0178357525 0.0040000000 NO
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0094 Max(Angles) 0.00
|
||
|
Max(Dihed) 0.10 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.3950 0.010968 -0.0094 1.3855
|
||
|
2. B(C 2,C 1) 1.3947 0.010773 -0.0093 1.3854
|
||
|
3. B(C 3,C 2) 1.3949 0.010938 -0.0094 1.3855
|
||
|
4. B(C 4,C 3) 1.3949 0.010920 -0.0094 1.3855
|
||
|
5. B(C 5,C 4) 1.3947 0.010783 -0.0093 1.3855
|
||
|
6. B(C 5,C 0) 1.3947 0.010796 -0.0093 1.3854
|
||
|
7. B(H 6,C 0) 1.0867 0.004434 -0.0064 1.0803
|
||
|
8. B(H 7,C 1) 1.0866 0.004380 -0.0063 1.0803
|
||
|
9. B(H 8,C 2) 1.0867 0.004421 -0.0064 1.0803
|
||
|
10. B(H 9,C 3) 1.0865 0.004318 -0.0062 1.0803
|
||
|
11. B(H 10,C 4) 1.0868 0.004506 -0.0065 1.0803
|
||
|
12. B(H 11,C 5) 1.0867 0.004409 -0.0064 1.0803
|
||
|
13. A(C 1,C 0,C 5) 120.00 0.000006 -0.00 120.00
|
||
|
14. A(C 1,C 0,H 6) 119.99 -0.000013 0.00 119.99
|
||
|
15. A(C 5,C 0,H 6) 120.01 0.000007 -0.00 120.01
|
||
|
16. A(C 2,C 1,H 7) 120.01 0.000017 -0.00 120.01
|
||
|
17. A(C 0,C 1,C 2) 119.99 -0.000022 0.00 120.00
|
||
|
18. A(C 0,C 1,H 7) 120.00 0.000005 -0.00 120.00
|
||
|
19. A(C 3,C 2,H 8) 119.99 -0.000005 0.00 119.99
|
||
|
20. A(C 1,C 2,H 8) 120.00 -0.000008 0.00 120.00
|
||
|
21. A(C 1,C 2,C 3) 120.01 0.000013 -0.00 120.01
|
||
|
22. A(C 4,C 3,H 9) 120.01 0.000010 -0.00 120.00
|
||
|
23. A(C 2,C 3,H 9) 120.01 0.000016 -0.00 120.00
|
||
|
24. A(C 2,C 3,C 4) 119.99 -0.000026 0.00 119.99
|
||
|
25. A(C 3,C 4,H 10) 120.00 -0.000002 0.00 120.00
|
||
|
26. A(C 3,C 4,C 5) 120.00 -0.000002 0.00 120.00
|
||
|
27. A(C 5,C 4,H 10) 120.00 0.000004 -0.00 120.00
|
||
|
28. A(C 0,C 5,C 4) 120.01 0.000030 -0.00 120.00
|
||
|
29. A(C 4,C 5,H 11) 120.00 -0.000005 0.00 120.00
|
||
|
30. A(C 0,C 5,H 11) 119.99 -0.000026 0.00 119.99
|
||
|
31. D(H 7,C 1,C 0,C 5) -179.96 0.000006 -0.01 -179.97
|
||
|
32. D(H 7,C 1,C 0,H 6) 0.04 0.000007 -0.01 0.02
|
||
|
33. D(C 2,C 1,C 0,H 6) -179.94 0.000021 -0.04 -179.98
|
||
|
34. D(C 2,C 1,C 0,C 5) 0.06 0.000020 -0.04 0.02
|
||
|
35. D(H 8,C 2,C 1,C 0) 179.89 -0.000030 0.06 179.95
|
||
|
36. D(C 3,C 2,C 1,C 0) -0.14 -0.000045 0.09 -0.04
|
||
|
37. D(C 3,C 2,C 1,H 7) 179.89 -0.000031 0.06 179.95
|
||
|
38. D(H 8,C 2,C 1,H 7) -0.09 -0.000016 0.03 -0.06
|
||
|
39. D(H 9,C 3,C 2,H 8) 0.05 0.000008 -0.02 0.03
|
||
|
40. D(H 9,C 3,C 2,C 1) -179.93 0.000023 -0.05 -179.98
|
||
|
41. D(C 4,C 3,C 2,H 8) -179.95 0.000008 -0.02 -179.97
|
||
|
42. D(C 4,C 3,C 2,C 1) 0.07 0.000024 -0.05 0.02
|
||
|
43. D(H 10,C 4,C 3,C 2) -179.96 0.000006 -0.01 -179.97
|
||
|
44. D(C 5,C 4,C 3,H 9) -179.93 0.000024 -0.05 -179.98
|
||
|
45. D(C 5,C 4,C 3,C 2) 0.07 0.000023 -0.05 0.02
|
||
|
46. D(H 10,C 4,C 3,H 9) 0.04 0.000007 -0.01 0.03
|
||
|
47. D(H 11,C 5,C 4,H 10) -0.10 -0.000019 0.04 -0.06
|
||
|
48. D(C 0,C 5,C 4,H 10) 179.89 -0.000031 0.06 179.95
|
||
|
49. D(C 0,C 5,C 4,C 3) -0.14 -0.000048 0.10 -0.04
|
||
|
50. D(H 11,C 5,C 0,H 6) 0.07 0.000014 -0.03 0.04
|
||
|
51. D(H 11,C 5,C 0,C 1) -179.94 0.000014 -0.03 -179.97
|
||
|
52. D(H 11,C 5,C 4,C 3) 179.87 -0.000036 0.07 179.95
|
||
|
53. D(C 4,C 5,C 0,H 6) -179.92 0.000025 -0.05 -179.97
|
||
|
54. D(C 4,C 5,C 0,C 1) 0.08 0.000026 -0.05 0.02
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 2 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C 1.373483 -0.220370 0.005486
|
||
|
C 0.503034 -1.298271 -0.008552
|
||
|
C -0.865566 -1.083277 -0.013955
|
||
|
C -1.363971 0.209460 -0.004455
|
||
|
C -0.493502 1.287234 0.009972
|
||
|
C 0.875165 1.072283 0.014515
|
||
|
H 2.440669 -0.388048 0.009436
|
||
|
H 0.891632 -2.306209 -0.015155
|
||
|
H -1.544313 -1.923643 -0.025717
|
||
|
H -2.431149 0.376991 -0.008298
|
||
|
H -0.882040 2.295219 0.017842
|
||
|
H 1.553908 1.912671 0.024891
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 2.595506 -0.416438 0.010368
|
||
|
1 C 6.0000 0 12.011 0.950597 -2.453376 -0.016162
|
||
|
2 C 6.0000 0 12.011 -1.635683 -2.047097 -0.026371
|
||
|
3 C 6.0000 0 12.011 -2.577532 0.395823 -0.008418
|
||
|
4 C 6.0000 0 12.011 -0.932584 2.432519 0.018844
|
||
|
5 C 6.0000 0 12.011 1.653822 2.026321 0.027429
|
||
|
6 H 1.0000 0 1.008 4.612197 -0.733305 0.017832
|
||
|
7 H 1.0000 0 1.008 1.684939 -4.358103 -0.028638
|
||
|
8 H 1.0000 0 1.008 -2.918328 -3.635159 -0.048599
|
||
|
9 H 1.0000 0 1.008 -4.594205 0.712411 -0.015681
|
||
|
10 H 1.0000 0 1.008 -1.666814 4.337335 0.033716
|
||
|
11 H 1.0000 0 1.008 2.936460 3.614423 0.047037
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
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 ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
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 2022/06/26 at 09:13:01.200
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 12
|
||
|
number of electrons : 30
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.21772167094409
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-6
|
||
|
2 1 H 7-12
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| 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
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 30 :
|
||
|
: # atomic orbitals 30 :
|
||
|
: # shells 18 :
|
||
|
: # electrons 30 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> SCF convergence 0.1000000E-05 Eh :
|
||
|
: -> wf. convergence 0.1000000E-03 e :
|
||
|
: Broyden damping 0.4000000 :
|
||
|
...................................................
|
||
|
|
||
|
iter E dE RMSdq gap omega full diag
|
||
|
1 -16.1955129 -0.161955E+02 0.125E-01 4.92 0.0 T
|
||
|
2 -16.1955133 -0.403352E-06 0.742E-02 4.92 1.0 T
|
||
|
3 -16.1955134 -0.164805E-06 0.315E-03 4.92 9.2 T
|
||
|
4 -16.1955134 -0.155953E-08 0.132E-03 4.92 21.9 T
|
||
|
5 -16.1955134 -0.140488E-08 0.609E-04 4.92 47.4 T
|
||
|
6 -16.1955134 -0.245915E-08 0.596E-05 4.92 484.2 T
|
||
|
|
||
|
*** convergence criteria satisfied after 6 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6413965 -17.4533
|
||
|
... ... ... ...
|
||
|
9 2.0000 -0.4762976 -12.9607
|
||
|
10 2.0000 -0.4762924 -12.9606
|
||
|
11 2.0000 -0.4744819 -12.9113
|
||
|
12 2.0000 -0.4214505 -11.4683
|
||
|
13 2.0000 -0.4214244 -11.4675
|
||
|
14 2.0000 -0.4023732 -10.9491
|
||
|
15 2.0000 -0.4023625 -10.9488 (HOMO)
|
||
|
16 -0.2213940 -6.0244 (LUMO)
|
||
|
17 -0.2213674 -6.0237
|
||
|
18 -0.0904365 -2.4609
|
||
|
19 0.1184369 3.2228
|
||
|
20 0.1371976 3.7333
|
||
|
... ... ...
|
||
|
30 0.6721149 18.2892
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.1809685 Eh 4.9244 eV
|
||
|
Fermi-level -0.3118783 Eh -8.4866 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.012 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 1.305%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.706%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.251%)
|
||
|
integral evaluation ... 0 min, 0.002 sec ( 16.094%)
|
||
|
iterations ... 0 min, 0.005 sec ( 43.762%)
|
||
|
molecular gradient ... 0 min, 0.004 sec ( 36.333%)
|
||
|
printout ... 0 min, 0.000 sec ( 1.452%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -15.879635904823 Eh ::
|
||
|
:: gradient norm 0.002431966060 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 4.924403565589 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -16.195513428874 Eh ::
|
||
|
:: -> isotropic ES 0.000795412668 Eh ::
|
||
|
:: -> anisotropic ES 0.002526209138 Eh ::
|
||
|
:: -> anisotropic XC 0.012416937729 Eh ::
|
||
|
:: -> dispersion -0.008017088770 Eh ::
|
||
|
:: repulsion energy 0.315870723599 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -15.879635904823 Eh |
|
||
|
| GRADIENT NORM 0.002431966060 Eh/α |
|
||
|
| HOMO-LUMO GAP 4.924403565589 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/06/26 at 09:13:01.225
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.025 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.024 sec
|
||
|
* ratio c/w: 0.972 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.012 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.011 sec
|
||
|
* ratio c/w: 0.941 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -15.879635904820
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 12
|
||
|
Number of internal coordinates .... 54
|
||
|
Current Energy .... -15.879635905 Eh
|
||
|
Current gradient norm .... 0.002431966 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.999990087
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000009204 0.026024381 0.026025797 0.026033356 0.026041404
|
||
|
Length of the computed step .... 0.004452581
|
||
|
The final length of the internal step .... 0.004452581
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0006059195
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0009627615 RMS(Int)= 0.0006059190
|
||
|
Iter 1: RMS(Cart)= 0.0000000996 RMS(Int)= 0.0000001111
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0007874293 0.0000050000 NO
|
||
|
RMS gradient 0.0003080612 0.0001000000 NO
|
||
|
MAX gradient 0.0009650443 0.0003000000 NO
|
||
|
RMS step 0.0006059195 0.0020000000 YES
|
||
|
MAX step 0.0017122026 0.0040000000 YES
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0009 Max(Angles) 0.00
|
||
|
Max(Dihed) 0.03 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
The optimization has not yet converged - more geometry cycles are needed
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition Value dE/dq Step New-Value
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.3855 0.000965 -0.0009 1.3846
|
||
|
2. B(C 2,C 1) 1.3854 0.000884 -0.0008 1.3846
|
||
|
3. B(C 3,C 2) 1.3855 0.000952 -0.0009 1.3846
|
||
|
4. B(C 4,C 3) 1.3855 0.000928 -0.0009 1.3846
|
||
|
5. B(C 5,C 4) 1.3855 0.000905 -0.0008 1.3846
|
||
|
6. B(C 5,C 0) 1.3854 0.000890 -0.0008 1.3846
|
||
|
7. B(H 6,C 0) 1.0803 -0.000065 0.0001 1.0804
|
||
|
8. B(H 7,C 1) 1.0803 -0.000072 0.0001 1.0804
|
||
|
9. B(H 8,C 2) 1.0803 -0.000064 0.0001 1.0804
|
||
|
10. B(H 9,C 3) 1.0803 -0.000080 0.0001 1.0804
|
||
|
11. B(H 10,C 4) 1.0803 -0.000057 0.0001 1.0804
|
||
|
12. B(H 11,C 5) 1.0803 -0.000062 0.0001 1.0804
|
||
|
13. A(C 1,C 0,C 5) 120.00 -0.000003 0.00 120.00
|
||
|
14. A(C 1,C 0,H 6) 119.99 -0.000010 0.00 120.00
|
||
|
15. A(C 5,C 0,H 6) 120.01 0.000013 -0.00 120.01
|
||
|
16. A(C 2,C 1,H 7) 120.01 0.000017 -0.00 120.01
|
||
|
17. A(C 0,C 1,C 2) 120.00 -0.000014 0.00 120.00
|
||
|
18. A(C 0,C 1,H 7) 120.00 -0.000003 0.00 120.00
|
||
|
19. A(C 3,C 2,H 8) 119.99 -0.000015 0.00 119.99
|
||
|
20. A(C 1,C 2,H 8) 120.00 -0.000005 0.00 120.00
|
||
|
21. A(C 1,C 2,C 3) 120.01 0.000020 -0.00 120.01
|
||
|
22. A(C 4,C 3,H 9) 120.00 0.000010 -0.00 120.00
|
||
|
23. A(C 2,C 3,H 9) 120.00 0.000013 -0.00 120.00
|
||
|
24. A(C 2,C 3,C 4) 119.99 -0.000023 0.00 120.00
|
||
|
25. A(C 3,C 4,H 10) 120.00 -0.000009 0.00 120.00
|
||
|
26. A(C 3,C 4,C 5) 120.00 0.000004 -0.00 120.00
|
||
|
27. A(C 5,C 4,H 10) 120.00 0.000005 -0.00 120.00
|
||
|
28. A(C 0,C 5,C 4) 120.00 0.000016 -0.00 120.00
|
||
|
29. A(C 4,C 5,H 11) 120.00 0.000001 -0.00 120.00
|
||
|
30. A(C 0,C 5,H 11) 119.99 -0.000017 0.00 120.00
|
||
|
31. D(H 7,C 1,C 0,C 5) -179.97 0.000006 -0.01 -179.99
|
||
|
32. D(H 7,C 1,C 0,H 6) 0.02 0.000006 -0.01 0.01
|
||
|
33. D(C 2,C 1,C 0,H 6) -179.98 0.000005 -0.01 -180.00
|
||
|
34. D(C 2,C 1,C 0,C 5) 0.02 0.000006 -0.01 0.01
|
||
|
35. D(H 8,C 2,C 1,C 0) 179.95 -0.000013 0.03 179.98
|
||
|
36. D(C 3,C 2,C 1,C 0) -0.04 -0.000012 0.03 -0.01
|
||
|
37. D(C 3,C 2,C 1,H 7) 179.95 -0.000013 0.03 179.98
|
||
|
38. D(H 8,C 2,C 1,H 7) -0.06 -0.000013 0.03 -0.03
|
||
|
39. D(H 9,C 3,C 2,H 8) 0.03 0.000007 -0.02 0.01
|
||
|
40. D(H 9,C 3,C 2,C 1) -179.98 0.000007 -0.02 -179.99
|
||
|
41. D(C 4,C 3,C 2,H 8) -179.97 0.000007 -0.02 -179.99
|
||
|
42. D(C 4,C 3,C 2,C 1) 0.02 0.000007 -0.02 0.01
|
||
|
43. D(H 10,C 4,C 3,C 2) -179.97 0.000006 -0.02 -179.99
|
||
|
44. D(C 5,C 4,C 3,H 9) -179.98 0.000006 -0.01 -180.00
|
||
|
45. D(C 5,C 4,C 3,C 2) 0.02 0.000006 -0.01 0.00
|
||
|
46. D(H 10,C 4,C 3,H 9) 0.03 0.000007 -0.02 0.01
|
||
|
47. D(H 11,C 5,C 4,H 10) -0.06 -0.000015 0.03 -0.03
|
||
|
48. D(C 0,C 5,C 4,H 10) 179.95 -0.000013 0.03 179.98
|
||
|
49. D(C 0,C 5,C 4,C 3) -0.04 -0.000012 0.03 -0.01
|
||
|
50. D(H 11,C 5,C 0,H 6) 0.04 0.000009 -0.02 0.02
|
||
|
51. D(H 11,C 5,C 0,C 1) -179.97 0.000008 -0.02 -179.98
|
||
|
52. D(H 11,C 5,C 4,C 3) 179.95 -0.000014 0.03 179.98
|
||
|
53. D(C 4,C 5,C 0,H 6) -179.97 0.000007 -0.02 -179.99
|
||
|
54. D(C 4,C 5,C 0,C 1) 0.02 0.000007 -0.02 0.01
|
||
|
----------------------------------------------------------------------------
|
||
|
|
||
|
*************************************************************
|
||
|
* GEOMETRY OPTIMIZATION CYCLE 3 *
|
||
|
*************************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C 1.372627 -0.220257 0.005473
|
||
|
C 0.502734 -1.297441 -0.008692
|
||
|
C -0.865051 -1.082610 -0.013787
|
||
|
C -1.363089 0.209312 -0.004461
|
||
|
C -0.493192 1.286428 0.009814
|
||
|
C 0.874638 1.071627 0.014658
|
||
|
H 2.439905 -0.387931 0.009379
|
||
|
H 0.891345 -2.305478 -0.015658
|
||
|
H -1.543848 -1.923054 -0.025162
|
||
|
H -2.430378 0.376863 -0.008322
|
||
|
H -0.881754 2.294490 0.017304
|
||
|
H 1.553413 1.912091 0.025463
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 2.593889 -0.416225 0.010342
|
||
|
1 C 6.0000 0 12.011 0.950030 -2.451808 -0.016426
|
||
|
2 C 6.0000 0 12.011 -1.634710 -2.045836 -0.026054
|
||
|
3 C 6.0000 0 12.011 -2.575864 0.395542 -0.008430
|
||
|
4 C 6.0000 0 12.011 -0.931998 2.430997 0.018545
|
||
|
5 C 6.0000 0 12.011 1.652826 2.025081 0.027700
|
||
|
6 H 1.0000 0 1.008 4.610753 -0.733083 0.017724
|
||
|
7 H 1.0000 0 1.008 1.684398 -4.356723 -0.029589
|
||
|
8 H 1.0000 0 1.008 -2.917450 -3.634045 -0.047548
|
||
|
9 H 1.0000 0 1.008 -4.592749 0.712168 -0.015726
|
||
|
10 H 1.0000 0 1.008 -1.666273 4.335957 0.032700
|
||
|
11 H 1.0000 0 1.008 2.935525 3.613329 0.048118
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
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 ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
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 2022/06/26 at 09:13:01.284
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 12
|
||
|
number of electrons : 30
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.62916046083203
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-6
|
||
|
2 1 H 7-12
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| 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
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 30 :
|
||
|
: # atomic orbitals 30 :
|
||
|
: # shells 18 :
|
||
|
: # electrons 30 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> SCF convergence 0.1000000E-05 Eh :
|
||
|
: -> wf. convergence 0.1000000E-03 e :
|
||
|
: Broyden damping 0.4000000 :
|
||
|
...................................................
|
||
|
|
||
|
iter E dE RMSdq gap omega full diag
|
||
|
1 -16.1966048 -0.161966E+02 0.940E-03 4.93 0.0 T
|
||
|
2 -16.1966048 -0.207695E-07 0.559E-03 4.93 5.2 T
|
||
|
3 -16.1966048 -0.612392E-09 0.508E-04 4.93 56.8 T
|
||
|
4 -16.1966048 -0.514106E-09 0.150E-04 4.93 192.2 T
|
||
|
|
||
|
*** convergence criteria satisfied after 4 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6416541 -17.4603
|
||
|
... ... ... ...
|
||
|
9 2.0000 -0.4763535 -12.9622
|
||
|
10 2.0000 -0.4763484 -12.9621
|
||
|
11 2.0000 -0.4747520 -12.9187
|
||
|
12 2.0000 -0.4214048 -11.4670
|
||
|
13 2.0000 -0.4213893 -11.4666
|
||
|
14 2.0000 -0.4025242 -10.9532
|
||
|
15 2.0000 -0.4025215 -10.9532 (HOMO)
|
||
|
16 -0.2212009 -6.0192 (LUMO)
|
||
|
17 -0.2211879 -6.0188
|
||
|
18 -0.0899223 -2.4469
|
||
|
19 0.1181313 3.2145
|
||
|
20 0.1377925 3.7495
|
||
|
... ... ...
|
||
|
30 0.6741822 18.3454
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.1813206 Eh 4.9340 eV
|
||
|
Fermi-level -0.3118612 Eh -8.4862 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.033 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.483%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.248%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.090%)
|
||
|
integral evaluation ... 0 min, 0.002 sec ( 5.454%)
|
||
|
iterations ... 0 min, 0.027 sec ( 80.057%)
|
||
|
molecular gradient ... 0 min, 0.004 sec ( 13.098%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.532%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -15.879640611397 Eh ::
|
||
|
:: gradient norm 0.000229130871 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 4.933984539935 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -16.196604837071 Eh ::
|
||
|
:: -> isotropic ES 0.000792285296 Eh ::
|
||
|
:: -> anisotropic ES 0.002517056106 Eh ::
|
||
|
:: -> anisotropic XC 0.012386338819 Eh ::
|
||
|
:: -> dispersion -0.008019545150 Eh ::
|
||
|
:: repulsion energy 0.316957441898 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge -0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -15.879640611397 Eh |
|
||
|
| GRADIENT NORM 0.000229130871 Eh/α |
|
||
|
| HOMO-LUMO GAP 4.933984539935 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/06/26 at 09:13:01.331
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.047 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.026 sec
|
||
|
* ratio c/w: 0.549 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.033 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.012 sec
|
||
|
* ratio c/w: 0.371 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -15.879640611400
|
||
|
------------------------- --------------------
|
||
|
|
||
|
------------------------------------------------------------------------------
|
||
|
ORCA GEOMETRY RELAXATION STEP
|
||
|
------------------------------------------------------------------------------
|
||
|
|
||
|
Reading the OPT-File .... done
|
||
|
Getting information on internals .... done
|
||
|
Copying old internal coords+grads .... done
|
||
|
Making the new internal coordinates .... (new redundants).... done
|
||
|
Validating the new internal coordinates .... (new redundants).... done
|
||
|
Calculating the B-matrix .... done
|
||
|
Calculating the G,G- and P matrices .... done
|
||
|
Transforming gradient to internals .... done
|
||
|
Projecting the internal gradient .... done
|
||
|
Number of atoms .... 12
|
||
|
Number of internal coordinates .... 54
|
||
|
Current Energy .... -15.879640611 Eh
|
||
|
Current gradient norm .... 0.000229131 Eh/bohr
|
||
|
Maximum allowed component of the step .... 0.300
|
||
|
Current trust radius .... 0.300
|
||
|
Updating the Hessian (BFGS) .... done
|
||
|
Forming the augmented Hessian .... done
|
||
|
Diagonalizing the augmented Hessian .... done
|
||
|
Last element of RFO vector .... 0.999999659
|
||
|
Lowest eigenvalues of augmented Hessian:
|
||
|
-0.000000069 0.025858500 0.026024548 0.026026832 0.026034093
|
||
|
Length of the computed step .... 0.000825581
|
||
|
The final length of the internal step .... 0.000825581
|
||
|
Converting the step to cartesian space:
|
||
|
Initial RMS(Int)= 0.0001123473
|
||
|
Transforming coordinates:
|
||
|
Iter 0: RMS(Cart)= 0.0001364097 RMS(Int)= 0.0001123433
|
||
|
Iter 1: RMS(Cart)= 0.0000000115 RMS(Int)= 0.0000000096
|
||
|
done
|
||
|
Storing new coordinates .... done
|
||
|
|
||
|
.--------------------.
|
||
|
----------------------|Geometry convergence|-------------------------
|
||
|
Item value Tolerance Converged
|
||
|
---------------------------------------------------------------------
|
||
|
Energy change -0.0000047066 0.0000050000 YES
|
||
|
RMS gradient 0.0000197543 0.0001000000 YES
|
||
|
MAX gradient 0.0000576598 0.0003000000 YES
|
||
|
RMS step 0.0001123473 0.0020000000 YES
|
||
|
MAX step 0.0002850650 0.0040000000 YES
|
||
|
........................................................
|
||
|
Max(Bonds) 0.0001 Max(Angles) 0.00
|
||
|
Max(Dihed) 0.02 Max(Improp) 0.00
|
||
|
---------------------------------------------------------------------
|
||
|
|
||
|
***********************HURRAY********************
|
||
|
*** THE OPTIMIZATION HAS CONVERGED ***
|
||
|
*************************************************
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------
|
||
|
Redundant Internal Coordinates
|
||
|
|
||
|
--- Optimized Parameters ---
|
||
|
(Angstroem and degrees)
|
||
|
|
||
|
Definition OldVal dE/dq Step FinalVal
|
||
|
----------------------------------------------------------------------------
|
||
|
1. B(C 1,C 0) 1.3846 0.000030 -0.0000 1.3846
|
||
|
2. B(C 2,C 1) 1.3846 -0.000006 -0.0000 1.3846
|
||
|
3. B(C 3,C 2) 1.3846 0.000022 -0.0000 1.3846
|
||
|
4. B(C 4,C 3) 1.3846 0.000009 -0.0000 1.3846
|
||
|
5. B(C 5,C 4) 1.3846 0.000010 -0.0000 1.3846
|
||
|
6. B(C 5,C 0) 1.3846 -0.000003 -0.0000 1.3846
|
||
|
7. B(H 6,C 0) 1.0804 -0.000055 0.0001 1.0805
|
||
|
8. B(H 7,C 1) 1.0804 -0.000056 0.0001 1.0805
|
||
|
9. B(H 8,C 2) 1.0804 -0.000052 0.0001 1.0805
|
||
|
10. B(H 9,C 3) 1.0804 -0.000058 0.0001 1.0805
|
||
|
11. B(H 10,C 4) 1.0804 -0.000054 0.0001 1.0805
|
||
|
12. B(H 11,C 5) 1.0804 -0.000052 0.0001 1.0805
|
||
|
13. A(C 1,C 0,C 5) 120.00 -0.000004 0.00 120.00
|
||
|
14. A(C 1,C 0,H 6) 120.00 -0.000008 0.00 120.00
|
||
|
15. A(C 5,C 0,H 6) 120.01 0.000011 -0.00 120.00
|
||
|
16. A(C 2,C 1,H 7) 120.01 0.000012 -0.00 120.00
|
||
|
17. A(C 0,C 1,C 2) 120.00 -0.000008 0.00 120.00
|
||
|
18. A(C 0,C 1,H 7) 120.00 -0.000004 0.00 120.00
|
||
|
19. A(C 3,C 2,H 8) 119.99 -0.000013 0.00 120.00
|
||
|
20. A(C 1,C 2,H 8) 120.00 -0.000002 0.00 120.00
|
||
|
21. A(C 1,C 2,C 3) 120.01 0.000015 -0.00 120.00
|
||
|
22. A(C 4,C 3,H 9) 120.00 0.000007 -0.00 120.00
|
||
|
23. A(C 2,C 3,H 9) 120.00 0.000006 -0.00 120.00
|
||
|
24. A(C 2,C 3,C 4) 120.00 -0.000013 0.00 120.00
|
||
|
25. A(C 3,C 4,H 10) 120.00 -0.000006 0.00 120.00
|
||
|
26. A(C 3,C 4,C 5) 120.00 0.000002 -0.00 120.00
|
||
|
27. A(C 5,C 4,H 10) 120.00 0.000004 -0.00 120.00
|
||
|
28. A(C 0,C 5,C 4) 120.00 0.000008 -0.00 120.00
|
||
|
29. A(C 4,C 5,H 11) 120.00 0.000001 -0.00 120.00
|
||
|
30. A(C 0,C 5,H 11) 120.00 -0.000009 0.00 120.00
|
||
|
31. D(H 7,C 1,C 0,C 5) -179.99 0.000003 -0.01 -179.99
|
||
|
32. D(H 7,C 1,C 0,H 6) 0.01 0.000003 -0.01 0.00
|
||
|
33. D(C 2,C 1,C 0,H 6) -180.00 0.000001 -0.00 -180.00
|
||
|
34. D(C 2,C 1,C 0,C 5) 0.01 0.000001 -0.00 0.00
|
||
|
35. D(H 8,C 2,C 1,C 0) 179.98 -0.000005 0.01 179.99
|
||
|
36. D(C 3,C 2,C 1,C 0) -0.01 -0.000003 0.01 -0.00
|
||
|
37. D(C 3,C 2,C 1,H 7) 179.98 -0.000005 0.01 179.99
|
||
|
38. D(H 8,C 2,C 1,H 7) -0.03 -0.000007 0.02 -0.01
|
||
|
39. D(H 9,C 3,C 2,H 8) 0.01 0.000004 -0.01 0.01
|
||
|
40. D(H 9,C 3,C 2,C 1) -179.99 0.000002 -0.00 -180.00
|
||
|
41. D(C 4,C 3,C 2,H 8) -179.99 0.000004 -0.01 -179.99
|
||
|
42. D(C 4,C 3,C 2,C 1) 0.01 0.000002 -0.00 0.00
|
||
|
43. D(H 10,C 4,C 3,C 2) -179.99 0.000003 -0.01 -179.99
|
||
|
44. D(C 5,C 4,C 3,H 9) -180.00 0.000001 -0.00 -180.00
|
||
|
45. D(C 5,C 4,C 3,C 2) 0.00 0.000001 -0.00 0.00
|
||
|
46. D(H 10,C 4,C 3,H 9) 0.01 0.000003 -0.01 0.01
|
||
|
47. D(H 11,C 5,C 4,H 10) -0.03 -0.000007 0.02 -0.01
|
||
|
48. D(C 0,C 5,C 4,H 10) 179.98 -0.000005 0.01 179.99
|
||
|
49. D(C 0,C 5,C 4,C 3) -0.01 -0.000003 0.01 -0.00
|
||
|
50. D(H 11,C 5,C 0,H 6) 0.02 0.000004 -0.01 0.01
|
||
|
51. D(H 11,C 5,C 0,C 1) -179.98 0.000004 -0.01 -179.99
|
||
|
52. D(H 11,C 5,C 4,C 3) 179.98 -0.000005 0.01 179.99
|
||
|
53. D(C 4,C 5,C 0,H 6) -179.99 0.000002 -0.00 -180.00
|
||
|
54. D(C 4,C 5,C 0,C 1) 0.01 0.000002 -0.00 0.00
|
||
|
----------------------------------------------------------------------------
|
||
|
*******************************************************
|
||
|
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
|
||
|
*** (AFTER 3 CYCLES) ***
|
||
|
*******************************************************
|
||
|
---------------------------------
|
||
|
CARTESIAN COORDINATES (ANGSTROEM)
|
||
|
---------------------------------
|
||
|
C 1.372604 -0.220263 0.005470
|
||
|
C 0.502729 -1.297417 -0.008729
|
||
|
C -0.865058 -1.082608 -0.013747
|
||
|
C -1.363056 0.209299 -0.004464
|
||
|
C -0.493181 1.286414 0.009778
|
||
|
C 0.874634 1.071623 0.014697
|
||
|
H 2.439965 -0.387928 0.009359
|
||
|
H 0.891353 -2.305537 -0.015842
|
||
|
H -1.543894 -1.923121 -0.024963
|
||
|
H -2.430428 0.376871 -0.008335
|
||
|
H -0.881765 2.294553 0.017113
|
||
|
H 1.553446 1.912154 0.025671
|
||
|
|
||
|
----------------------------
|
||
|
CARTESIAN COORDINATES (A.U.)
|
||
|
----------------------------
|
||
|
NO LB ZA FRAG MASS X Y Z
|
||
|
0 C 6.0000 0 12.011 2.593846 -0.416236 0.010338
|
||
|
1 C 6.0000 0 12.011 0.950021 -2.451763 -0.016495
|
||
|
2 C 6.0000 0 12.011 -1.634724 -2.045833 -0.025978
|
||
|
3 C 6.0000 0 12.011 -2.575803 0.395518 -0.008436
|
||
|
4 C 6.0000 0 12.011 -0.931978 2.430971 0.018478
|
||
|
5 C 6.0000 0 12.011 1.652819 2.025074 0.027773
|
||
|
6 H 1.0000 0 1.008 4.610866 -0.733078 0.017686
|
||
|
7 H 1.0000 0 1.008 1.684413 -4.356833 -0.029937
|
||
|
8 H 1.0000 0 1.008 -2.917537 -3.634172 -0.047173
|
||
|
9 H 1.0000 0 1.008 -4.592843 0.712184 -0.015750
|
||
|
10 H 1.0000 0 1.008 -1.666294 4.336076 0.032339
|
||
|
11 H 1.0000 0 1.008 2.935588 3.613447 0.048512
|
||
|
|
||
|
-----------------------------------------------------------
|
||
|
| ===================== |
|
||
|
| x T B |
|
||
|
| ===================== |
|
||
|
| S. Grimme |
|
||
|
| Mulliken Center for Theoretical Chemistry |
|
||
|
| University of Bonn |
|
||
|
| Aditya W. Sakti |
|
||
|
| Departemen Kimia |
|
||
|
| Universitas Pertamina |
|
||
|
-----------------------------------------------------------
|
||
|
|
||
|
* xtb version 6.4.1 (060166e8e329d5f5f0e407f406ce482635821d54) compiled by '@Linux' on 12/03/2021
|
||
|
|
||
|
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 ALPB and GBSA implicit solvation:
|
||
|
* S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput.,
|
||
|
2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471
|
||
|
|
||
|
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 2022/06/26 at 09:13:01.384
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| Calculation Setup |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
program call : /home/adit/opt/orca/otool_xtb cmmd_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace cmmd --input cmmd_XTB.input.tmp --acc 1.000000
|
||
|
hostname : compute
|
||
|
calculation namespace : cmmd
|
||
|
coordinate file : cmmd_XTB.xyz
|
||
|
number of atoms : 12
|
||
|
number of electrons : 30
|
||
|
charge : 0
|
||
|
spin : 0.0
|
||
|
first test random number : 0.26850588191834
|
||
|
|
||
|
ID Z sym. atoms
|
||
|
1 6 C 1-6
|
||
|
2 1 H 7-12
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| 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
|
||
|
|
||
|
q/qsh data taken from xtbrestart
|
||
|
CAMM data taken from xtbrestart
|
||
|
|
||
|
...................................................
|
||
|
: SETUP :
|
||
|
:.................................................:
|
||
|
: # basis functions 30 :
|
||
|
: # atomic orbitals 30 :
|
||
|
: # shells 18 :
|
||
|
: # electrons 30 :
|
||
|
: max. iterations 250 :
|
||
|
: Hamiltonian GFN2-xTB :
|
||
|
: restarted? true :
|
||
|
: GBSA solvation false :
|
||
|
: PC potential false :
|
||
|
: electronic temp. 300.0000000 K :
|
||
|
: accuracy 1.0000000 :
|
||
|
: -> integral cutoff 0.2500000E+02 :
|
||
|
: -> integral neglect 0.1000000E-07 :
|
||
|
: -> SCF convergence 0.1000000E-05 Eh :
|
||
|
: -> wf. convergence 0.1000000E-03 e :
|
||
|
: Broyden damping 0.4000000 :
|
||
|
...................................................
|
||
|
|
||
|
iter E dE RMSdq gap omega full diag
|
||
|
1 -16.1965611 -0.161966E+02 0.876E-04 4.93 0.0 T
|
||
|
2 -16.1965611 -0.258140E-09 0.515E-04 4.93 56.0 T
|
||
|
3 -16.1965611 0.267484E-10 0.814E-05 4.93 354.6 T
|
||
|
|
||
|
*** convergence criteria satisfied after 3 iterations ***
|
||
|
|
||
|
# Occupation Energy/Eh Energy/eV
|
||
|
-------------------------------------------------------------
|
||
|
1 2.0000 -0.6416606 -17.4605
|
||
|
... ... ... ...
|
||
|
9 2.0000 -0.4763530 -12.9622
|
||
|
10 2.0000 -0.4763503 -12.9622
|
||
|
11 2.0000 -0.4747601 -12.9189
|
||
|
12 2.0000 -0.4214018 -11.4669
|
||
|
13 2.0000 -0.4213924 -11.4667
|
||
|
14 2.0000 -0.4025298 -10.9534
|
||
|
15 2.0000 -0.4025275 -10.9533 (HOMO)
|
||
|
16 -0.2211971 -6.0191 (LUMO)
|
||
|
17 -0.2211902 -6.0189
|
||
|
18 -0.0899154 -2.4467
|
||
|
19 0.1180093 3.2112
|
||
|
20 0.1377152 3.7474
|
||
|
... ... ...
|
||
|
30 0.6741465 18.3445
|
||
|
-------------------------------------------------------------
|
||
|
HL-Gap 0.1813304 Eh 4.9343 eV
|
||
|
Fermi-level -0.3118623 Eh -8.4862 eV
|
||
|
|
||
|
SCC (total) 0 d, 0 h, 0 min, 0.027 sec
|
||
|
SCC setup ... 0 min, 0.000 sec ( 0.523%)
|
||
|
Dispersion ... 0 min, 0.000 sec ( 0.301%)
|
||
|
classical contributions ... 0 min, 0.000 sec ( 0.107%)
|
||
|
integral evaluation ... 0 min, 0.002 sec ( 7.369%)
|
||
|
iterations ... 0 min, 0.021 sec ( 74.824%)
|
||
|
molecular gradient ... 0 min, 0.004 sec ( 16.188%)
|
||
|
printout ... 0 min, 0.000 sec ( 0.641%)
|
||
|
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: SUMMARY ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
:: total energy -15.879640652449 Eh ::
|
||
|
:: gradient norm 0.000058531220 Eh/a0 ::
|
||
|
:: HOMO-LUMO gap 4.934252272558 eV ::
|
||
|
::.................................................::
|
||
|
:: SCC energy -16.196561052560 Eh ::
|
||
|
:: -> isotropic ES 0.000791525912 Eh ::
|
||
|
:: -> anisotropic ES 0.002517595461 Eh ::
|
||
|
:: -> anisotropic XC 0.012388537747 Eh ::
|
||
|
:: -> dispersion -0.008019556015 Eh ::
|
||
|
:: repulsion energy 0.316913616164 Eh ::
|
||
|
:: add. restraining 0.000000000000 Eh ::
|
||
|
:: total charge 0.000000000000 e ::
|
||
|
:::::::::::::::::::::::::::::::::::::::::::::::::::::
|
||
|
|
||
|
|
||
|
Property printout bound to 'properties.out'
|
||
|
|
||
|
-------------------------------------------------
|
||
|
| TOTAL ENERGY -15.879640652449 Eh |
|
||
|
| GRADIENT NORM 0.000058531220 Eh/α |
|
||
|
| HOMO-LUMO GAP 4.934252272558 eV |
|
||
|
-------------------------------------------------
|
||
|
|
||
|
------------------------------------------------------------------------
|
||
|
* finished run on 2022/06/26 at 09:13:01.425
|
||
|
------------------------------------------------------------------------
|
||
|
total:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.041 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.024 sec
|
||
|
* ratio c/w: 0.580 speedup
|
||
|
SCF:
|
||
|
* wall-time: 0 d, 0 h, 0 min, 0.028 sec
|
||
|
* cpu-time: 0 d, 0 h, 0 min, 0.011 sec
|
||
|
* ratio c/w: 0.383 speedup
|
||
|
|
||
|
|
||
|
------------------------- --------------------
|
||
|
FINAL SINGLE POINT ENERGY -15.879640652450
|
||
|
------------------------- --------------------
|
||
|
|
||
|
*** OPTIMIZATION RUN DONE ***
|
||
|
|
||
|
Timings for individual modules:
|
||
|
|
||
|
Sum of individual times ... 0.381 sec (= 0.006 min)
|
||
|
Geometry relaxation ... 0.109 sec (= 0.002 min) 28.6 %
|
||
|
XTB module ... 0.272 sec (= 0.005 min) 71.4 %
|
||
|
****ORCA TERMINATED NORMALLY****
|
||
|
TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 579 msec
|