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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/cmmde_gui/test/cmmd.out

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*****************
* O R C A *
*****************
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,###########'''' ''''###############################
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'#, ,#' ## ## '#, ,#' ,# #, ## #, ,#
'#######' ## ## '#######' #' '# #####' # '####'
#######################################################
# -***- #
# 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