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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/naftalena/cmmd.out

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*****************
* O R C A *
*****************
#,
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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 .... 45
The number of degrees of freedom .... 48
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3919 0.620399
2. B(C 2,C 1) 1.3957 0.611948
3. B(C 3,C 2) 1.4041 0.593321
4. B(C 4,C 3) 1.4042 0.593107
5. B(C 5,C 4) 1.3958 0.611539
6. B(C 6,C 5) 1.3919 0.620385
7. B(C 7,C 6) 1.3957 0.611779
8. B(C 8,C 7) 1.4044 0.592500
9. B(C 8,C 3) 1.4144 0.571312
10. B(C 9,C 8) 1.4045 0.592387
11. B(C 9,C 0) 1.3959 0.611495
12. B(H 10,C 0) 1.0867 0.364462
13. B(H 11,C 1) 1.0868 0.364314
14. B(H 12,C 2) 1.0877 0.363213
15. B(H 13,C 4) 1.0877 0.363158
16. B(H 14,C 5) 1.0868 0.364295
17. B(H 15,C 6) 1.0867 0.364450
18. B(H 16,C 7) 1.0877 0.363102
19. B(H 17,C 9) 1.0877 0.363109
20. A(C 9,C 0,H 10) 119.9743 0.352803
21. A(C 1,C 0,H 10) 120.0459 0.353668
22. A(C 1,C 0,C 9) 119.9797 0.433039
23. A(C 0,C 1,C 2) 119.9932 0.433097
24. A(C 2,C 1,H 11) 119.9478 0.352823
25. A(C 0,C 1,H 11) 120.0588 0.353643
26. A(C 1,C 2,C 3) 120.7496 0.429638
27. A(C 1,C 2,H 12) 118.9336 0.352642
28. A(C 3,C 2,H 12) 120.3164 0.350804
29. A(C 2,C 3,C 4) 121.4537 0.427236
30. A(C 2,C 3,C 8) 119.2805 0.424382
31. A(C 4,C 3,C 8) 119.2655 0.424354
32. A(C 5,C 4,H 13) 118.9074 0.352594
33. A(C 3,C 4,H 13) 120.3311 0.350774
34. A(C 3,C 4,C 5) 120.7608 0.429559
35. A(C 6,C 5,H 14) 120.0685 0.353639
36. A(C 4,C 5,H 14) 119.9533 0.352780
37. A(C 4,C 5,C 6) 119.9782 0.433043
38. A(C 7,C 6,H 15) 119.9749 0.352829
39. A(C 5,C 6,H 15) 120.0378 0.353664
40. A(C 5,C 6,C 7) 119.9871 0.433073
41. A(C 8,C 7,H 16) 120.3196 0.350704
42. A(C 6,C 7,H 16) 118.9207 0.352608
43. A(C 6,C 7,C 8) 120.7594 0.429511
44. A(C 7,C 8,C 9) 121.5134 0.427037
45. A(C 3,C 8,C 9) 119.2389 0.424262
46. A(C 3,C 8,C 7) 119.2471 0.424277
47. A(C 8,C 9,H 17) 120.3290 0.350694
48. A(C 0,C 9,H 17) 118.9152 0.352581
49. A(C 0,C 9,C 8) 120.7553 0.429460
50. D(H 11,C 1,C 0,H 10) -0.1152 0.026636
51. D(C 2,C 1,C 0,C 9) -0.1863 0.026636
52. D(H 11,C 1,C 0,C 9) 179.9457 0.026636
53. D(C 2,C 1,C 0,H 10) 179.7528 0.026636
54. D(C 3,C 2,C 1,C 0) -0.2982 0.025873
55. D(H 12,C 2,C 1,H 11) -0.2122 0.025873
56. D(C 3,C 2,C 1,H 11) 179.5700 0.025873
57. D(H 12,C 2,C 1,C 0) 179.9197 0.025873
58. D(C 8,C 3,C 2,H 12) -179.6590 0.024240
59. D(C 4,C 3,C 2,H 12) 0.5392 0.024240
60. D(C 4,C 3,C 2,C 1) -179.2400 0.024240
61. D(C 8,C 3,C 2,C 1) 0.5619 0.024240
62. D(H 13,C 4,C 3,C 2) -0.0185 0.024221
63. D(C 5,C 4,C 3,C 8) -0.1324 0.024221
64. D(C 5,C 4,C 3,C 2) 179.6695 0.024221
65. D(H 13,C 4,C 3,C 8) -179.8204 0.024221
66. D(H 14,C 5,C 4,H 13) 0.1419 0.025836
67. D(H 14,C 5,C 4,C 3) -179.5504 0.025836
68. D(C 6,C 5,C 4,H 13) -179.9345 0.025836
69. D(C 6,C 5,C 4,C 3) 0.3732 0.025836
70. D(H 15,C 6,C 5,H 14) -0.1351 0.026634
71. D(H 15,C 6,C 5,C 4) 179.9414 0.026634
72. D(C 7,C 6,C 5,H 14) 179.7141 0.026634
73. D(C 7,C 6,C 5,C 4) -0.2094 0.026634
74. D(H 16,C 7,C 6,H 15) -0.1353 0.025858
75. D(H 16,C 7,C 6,C 5) -179.9845 0.025858
76. D(C 8,C 7,C 6,H 15) 179.6551 0.025858
77. D(C 8,C 7,C 6,C 5) -0.1942 0.025858
78. D(C 9,C 8,C 3,C 2) -0.3436 0.022394
79. D(C 7,C 8,C 3,C 4) -0.2658 0.022394
80. D(C 7,C 8,C 3,C 2) 179.9279 0.022394
81. D(C 9,C 8,C 7,H 16) 0.4962 0.024169
82. D(C 9,C 8,C 7,C 6) -179.2913 0.024169
83. D(C 3,C 8,C 7,H 16) -179.7817 0.024169
84. D(C 3,C 8,C 7,C 6) 0.4308 0.024169
85. D(C 9,C 8,C 3,C 4) 179.4627 0.022394
86. D(H 17,C 9,C 8,C 7) -0.1604 0.024159
87. D(C 0,C 9,C 8,C 7) 179.5884 0.024159
88. D(C 0,C 9,C 8,C 3) -0.1337 0.024159
89. D(H 17,C 9,C 0,H 10) 0.2154 0.025832
90. D(H 17,C 9,C 0,C 1) -179.8454 0.025832
91. D(H 17,C 9,C 8,C 3) -179.8825 0.024159
92. D(C 8,C 9,C 0,H 10) -179.5369 0.025832
93. D(C 8,C 9,C 0,C 1) 0.4023 0.025832
-----------------------------------------------------------------
Number of atoms .... 18
Number of degrees of freedom .... 93
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.431150 -0.696950 -0.009500
C 2.431520 0.694960 -0.003620
C 1.222970 1.392930 0.006450
C -0.002180 0.707060 0.004490
C -1.226640 1.394340 -0.001370
C -2.436240 0.697810 -0.010170
C -2.437350 -0.694110 -0.005370
C -1.229030 -1.392640 0.003820
C -0.003150 -0.707300 0.004240
C 1.221920 -1.394170 -0.001390
H 3.371650 -1.241270 -0.021400
H 3.372300 1.239120 -0.009030
H 1.243380 2.480380 0.012260
H -1.246110 2.481860 -0.004220
H -3.376340 1.243070 -0.022020
H -3.378530 -1.237370 -0.011250
H -1.250140 -2.480170 0.007200
H 1.241860 -2.481720 -0.003600
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.594208 -1.317045 -0.017952
1 C 6.0000 0 12.011 4.594907 1.313284 -0.006841
2 C 6.0000 0 12.011 2.311078 2.632256 0.012189
3 C 6.0000 0 12.011 -0.004120 1.336150 0.008485
4 C 6.0000 0 12.011 -2.318014 2.634921 -0.002589
5 C 6.0000 0 12.011 -4.603826 1.318670 -0.019219
6 C 6.0000 0 12.011 -4.605924 -1.311678 -0.010148
7 C 6.0000 0 12.011 -2.322530 -2.631708 0.007219
8 C 6.0000 0 12.011 -0.005953 -1.336603 0.008012
9 C 6.0000 0 12.011 2.309094 -2.634599 -0.002627
10 H 1.0000 0 1.008 6.371495 -2.345660 -0.040440
11 H 1.0000 0 1.008 6.372723 2.341597 -0.017064
12 H 1.0000 0 1.008 2.349648 4.687239 0.023168
13 H 1.0000 0 1.008 -2.354807 4.690036 -0.007975
14 H 1.0000 0 1.008 -6.380358 2.349062 -0.041612
15 H 1.0000 0 1.008 -6.384496 -2.338290 -0.021259
16 H 1.0000 0 1.008 -2.362422 -4.686842 0.013606
17 H 1.0000 0 1.008 2.346775 -4.689771 -0.006803
-----------------------------------------------------------
| ===================== |
| 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 2022/07/07 at 15:20:24.123
-------------------------------------------------
| 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 : 18
number of electrons : 48
charge : 0
spin : 0.0
first test random number : 0.16668751951752
ID Z sym. atoms
1 6 C 1-10
2 1 H 11-18
-------------------------------------------------
| 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 48 :
: # atomic orbitals 48 :
: # shells 28 :
: # electrons 48 :
: 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 -25.9378305 -0.259378E+02 0.490E+00 2.96 0.0 T
2 -25.9535669 -0.157364E-01 0.293E+00 2.95 1.0 T
3 -25.9493759 0.419097E-02 0.679E-01 2.95 1.0 T
4 -25.9535699 -0.419396E-02 0.302E-01 2.94 1.0 T
5 -25.9552676 -0.169777E-02 0.375E-02 2.94 1.0 T
6 -25.9552667 0.971702E-06 0.168E-02 2.94 1.4 T
7 -25.9552686 -0.194801E-05 0.193E-03 2.94 12.2 T
8 -25.9552686 -0.364200E-07 0.992E-04 2.94 23.8 T
9 -25.9552687 -0.123421E-07 0.369E-04 2.94 63.8 T
*** convergence criteria satisfied after 9 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6472061 -17.6114
... ... ... ...
18 2.0000 -0.4482517 -12.1975
19 2.0000 -0.4411147 -12.0033
20 2.0000 -0.4226697 -11.5014
21 2.0000 -0.4150354 -11.2937
22 2.0000 -0.4148640 -11.2890
23 2.0000 -0.4003692 -10.8946
24 2.0000 -0.3725075 -10.1364 (HOMO)
25 -0.2643780 -7.1941 (LUMO)
26 -0.2245099 -6.1092
27 -0.1904956 -5.1836
28 -0.1480238 -4.0279
29 -0.0559986 -1.5238
... ... ...
48 0.6953987 18.9228
-------------------------------------------------------------
HL-Gap 0.1081295 Eh 2.9424 eV
Fermi-level -0.3184427 Eh -8.6653 eV
SCC (total) 0 d, 0 h, 0 min, 0.033 sec
SCC setup ... 0 min, 0.000 sec ( 1.254%)
Dispersion ... 0 min, 0.000 sec ( 0.294%)
classical contributions ... 0 min, 0.000 sec ( 1.349%)
integral evaluation ... 0 min, 0.002 sec ( 7.277%)
iterations ... 0 min, 0.024 sec ( 74.474%)
molecular gradient ... 0 min, 0.005 sec ( 14.910%)
printout ... 0 min, 0.000 sec ( 0.416%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -25.471091538491 Eh ::
:: gradient norm 0.071009703224 Eh/a0 ::
:: HOMO-LUMO gap 2.942352200933 eV ::
::.................................................::
:: SCC energy -25.955268656392 Eh ::
:: -> isotropic ES 0.001051905563 Eh ::
:: -> anisotropic ES 0.003464366745 Eh ::
:: -> anisotropic XC 0.018143941647 Eh ::
:: -> dispersion -0.016596555307 Eh ::
:: repulsion energy 0.484141108861 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -25.471091538491 Eh |
| GRADIENT NORM 0.071009703224 Eh/α |
| HOMO-LUMO GAP 2.942352200933 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/07 at 15:20:24.190
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.067 sec
* cpu-time: 0 d, 0 h, 0 min, 0.030 sec
* ratio c/w: 0.447 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.033 sec
* cpu-time: 0 d, 0 h, 0 min, 0.017 sec
* ratio c/w: 0.526 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -25.471091538490
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 18
Number of internal coordinates .... 93
Current Energy .... -25.471091538 Eh
Current gradient norm .... 0.071009703 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 .... 0.996117656
Lowest eigenvalues of augmented Hessian:
-0.004132750 0.023561830 0.023760870 0.023823661 0.024903798
Length of the computed step .... 0.088375005
The final length of the internal step .... 0.088375005
Converting the step to cartesian space:
Initial RMS(Int)= 0.0091640611
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0157440434 RMS(Int)= 0.9212153429
Iter 1: RMS(Cart)= 0.0000674589 RMS(Int)= 0.0000407755
Iter 2: RMS(Cart)= 0.0000006676 RMS(Int)= 0.0000005505
Iter 3: RMS(Cart)= 0.0000000061 RMS(Int)= 0.0000000064
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0050308342 0.0001000000 NO
MAX gradient 0.0221288524 0.0003000000 NO
RMS step 0.0091640611 0.0020000000 NO
MAX step 0.0363998477 0.0040000000 NO
........................................................
Max(Bonds) 0.0193 Max(Angles) 0.43
Max(Dihed) 0.36 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) 1.3919 -0.005403 0.0041 1.3960
2. B(C 2,C 1) 1.3957 0.021967 -0.0191 1.3766
3. B(C 3,C 2) 1.4041 -0.001118 0.0012 1.4053
4. B(C 4,C 3) 1.4042 -0.001033 0.0012 1.4053
5. B(C 5,C 4) 1.3958 0.022103 -0.0192 1.3766
6. B(C 6,C 5) 1.3919 -0.005402 0.0041 1.3960
7. B(C 7,C 6) 1.3957 0.022044 -0.0192 1.3766
8. B(C 8,C 7) 1.4044 -0.000763 0.0009 1.4054
9. B(C 8,C 3) 1.4144 -0.005120 0.0057 1.4201
10. B(C 9,C 8) 1.4045 -0.000731 0.0009 1.4054
11. B(C 9,C 0) 1.3959 0.022129 -0.0193 1.3766
12. B(H 10,C 0) 1.0867 0.004551 -0.0065 1.0802
13. B(H 11,C 1) 1.0868 0.004601 -0.0066 1.0802
14. B(H 12,C 2) 1.0877 0.004822 -0.0069 1.0807
15. B(H 13,C 4) 1.0877 0.004845 -0.0070 1.0807
16. B(H 14,C 5) 1.0868 0.004625 -0.0066 1.0802
17. B(H 15,C 6) 1.0867 0.004548 -0.0065 1.0802
18. B(H 16,C 7) 1.0877 0.004871 -0.0070 1.0807
19. B(H 17,C 9) 1.0877 0.004872 -0.0070 1.0807
20. A(C 9,C 0,H 10) 119.97 0.001753 -0.20 119.77
21. A(C 1,C 0,H 10) 120.05 0.001159 -0.11 119.94
22. A(C 1,C 0,C 9) 119.98 -0.002913 0.31 120.29
23. A(C 0,C 1,C 2) 119.99 -0.002826 0.30 120.29
24. A(C 2,C 1,H 11) 119.95 0.001658 -0.19 119.76
25. A(C 0,C 1,H 11) 120.06 0.001168 -0.11 119.95
26. A(C 1,C 2,C 3) 120.75 0.000834 -0.09 120.65
27. A(C 1,C 2,H 12) 118.93 -0.002503 0.38 119.32
28. A(C 3,C 2,H 12) 120.32 0.001668 -0.29 120.03
29. A(C 2,C 3,C 4) 121.45 -0.004232 0.43 121.89
30. A(C 2,C 3,C 8) 119.28 0.002144 -0.22 119.06
31. A(C 4,C 3,C 8) 119.27 0.002088 -0.21 119.05
32. A(C 5,C 4,H 13) 118.91 -0.002544 0.39 119.30
33. A(C 3,C 4,H 13) 120.33 0.001700 -0.29 120.04
34. A(C 3,C 4,C 5) 120.76 0.000843 -0.10 120.66
35. A(C 6,C 5,H 14) 120.07 0.001190 -0.11 119.96
36. A(C 4,C 5,H 14) 119.95 0.001688 -0.19 119.76
37. A(C 4,C 5,C 6) 119.98 -0.002879 0.31 120.28
38. A(C 7,C 6,H 15) 119.97 0.001743 -0.20 119.77
39. A(C 5,C 6,H 15) 120.04 0.001137 -0.10 119.93
40. A(C 5,C 6,C 7) 119.99 -0.002880 0.30 120.29
41. A(C 8,C 7,H 16) 120.32 0.001702 -0.29 120.03
42. A(C 6,C 7,H 16) 118.92 -0.002513 0.39 119.31
43. A(C 6,C 7,C 8) 120.76 0.000811 -0.10 120.66
44. A(C 7,C 8,C 9) 121.51 -0.003997 0.40 121.92
45. A(C 3,C 8,C 9) 119.24 0.001981 -0.20 119.04
46. A(C 3,C 8,C 7) 119.25 0.002016 -0.20 119.04
47. A(C 8,C 9,H 17) 120.33 0.001730 -0.29 120.03
48. A(C 0,C 9,H 17) 118.92 -0.002508 0.39 119.30
49. A(C 0,C 9,C 8) 120.76 0.000778 -0.09 120.66
50. D(H 11,C 1,C 0,H 10) -0.12 -0.000005 0.02 -0.09
51. D(C 2,C 1,C 0,C 9) -0.19 -0.000032 0.08 -0.10
52. D(H 11,C 1,C 0,C 9) 179.95 0.000031 -0.04 179.91
53. D(C 2,C 1,C 0,H 10) 179.75 -0.000068 0.14 179.89
54. D(C 3,C 2,C 1,C 0) -0.30 -0.000070 0.17 -0.13
55. D(H 12,C 2,C 1,H 11) -0.21 -0.000047 0.10 -0.12
56. D(C 3,C 2,C 1,H 11) 179.57 -0.000134 0.28 179.85
57. D(H 12,C 2,C 1,C 0) 179.92 0.000016 -0.02 179.90
58. D(C 8,C 3,C 2,H 12) -179.66 0.000059 -0.10 -179.76
59. D(C 4,C 3,C 2,H 12) 0.54 0.000086 -0.17 0.37
60. D(C 4,C 3,C 2,C 1) -179.24 0.000183 -0.36 -179.60
61. D(C 8,C 3,C 2,C 1) 0.56 0.000156 -0.29 0.27
62. D(H 13,C 4,C 3,C 2) -0.02 0.000044 -0.07 -0.08
63. D(C 5,C 4,C 3,C 8) -0.13 -0.000055 0.09 -0.05
64. D(C 5,C 4,C 3,C 2) 179.67 -0.000081 0.16 179.83
65. D(H 13,C 4,C 3,C 8) -179.82 0.000071 -0.14 -179.96
66. D(H 14,C 5,C 4,H 13) 0.14 0.000031 -0.04 0.10
67. D(H 14,C 5,C 4,C 3) -179.55 0.000141 -0.26 -179.81
68. D(C 6,C 5,C 4,H 13) -179.93 -0.000010 0.03 -179.91
69. D(C 6,C 5,C 4,C 3) 0.37 0.000101 -0.19 0.18
70. D(H 15,C 6,C 5,H 14) -0.14 -0.000012 0.03 -0.10
71. D(H 15,C 6,C 5,C 4) 179.94 0.000028 -0.03 179.91
72. D(C 7,C 6,C 5,H 14) 179.71 -0.000078 0.16 179.88
73. D(C 7,C 6,C 5,C 4) -0.21 -0.000038 0.09 -0.12
74. D(H 16,C 7,C 6,H 15) -0.14 -0.000029 0.06 -0.08
75. D(H 16,C 7,C 6,C 5) -179.98 0.000038 -0.07 -180.05
76. D(C 8,C 7,C 6,H 15) 179.66 -0.000109 0.23 179.89
77. D(C 8,C 7,C 6,C 5) -0.19 -0.000042 0.11 -0.09
78. D(C 9,C 8,C 3,C 2) -0.34 -0.000083 0.17 -0.18
79. D(C 7,C 8,C 3,C 4) -0.27 -0.000055 0.12 -0.15
80. D(C 7,C 8,C 3,C 2) 179.93 -0.000017 0.04 179.97
81. D(C 9,C 8,C 7,H 16) 0.50 0.000076 -0.16 0.34
82. D(C 9,C 8,C 7,C 6) -179.29 0.000165 -0.34 -179.63
83. D(C 3,C 8,C 7,H 16) -179.78 0.000025 -0.04 -179.82
84. D(C 3,C 8,C 7,C 6) 0.43 0.000115 -0.21 0.22
85. D(C 9,C 8,C 3,C 4) 179.46 -0.000122 0.24 179.70
86. D(H 17,C 9,C 8,C 7) -0.16 0.000007 0.01 -0.15
87. D(C 0,C 9,C 8,C 7) 179.59 -0.000103 0.20 179.79
88. D(C 0,C 9,C 8,C 3) -0.13 -0.000053 0.08 -0.06
89. D(H 17,C 9,C 0,H 10) 0.22 0.000043 -0.07 0.15
90. D(H 17,C 9,C 0,C 1) -179.85 0.000007 -0.01 -179.86
91. D(H 17,C 9,C 8,C 3) -179.88 0.000058 -0.12 -180.00
92. D(C 8,C 9,C 0,H 10) -179.54 0.000141 -0.26 -179.80
93. D(C 8,C 9,C 0,C 1) 0.40 0.000105 -0.20 0.20
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.414135 -0.699086 -0.006775
C 2.414821 0.696963 -0.003313
C 1.226571 1.391929 0.001600
C -0.002248 0.710122 0.000415
C -1.230322 1.393304 -0.002910
C -2.419482 0.699799 -0.007574
C -2.420363 -0.696257 -0.005261
C -1.232213 -1.391384 -0.000676
C -0.003141 -0.709920 -0.000088
C 1.225136 -1.392847 -0.003148
H 3.349911 -1.238622 -0.012404
H 3.351074 1.235770 -0.004726
H 1.245529 2.472464 0.005901
H -1.248272 2.473872 -0.003264
H -3.355040 1.239745 -0.013198
H -3.356808 -1.234683 -0.007451
H -1.251490 -2.471930 0.001927
H 1.243243 -2.473410 -0.003535
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.562053 -1.321081 -0.012803
1 C 6.0000 0 12.011 4.563350 1.317068 -0.006261
2 C 6.0000 0 12.011 2.317883 2.630365 0.003024
3 C 6.0000 0 12.011 -0.004248 1.341937 0.000784
4 C 6.0000 0 12.011 -2.324972 2.632963 -0.005498
5 C 6.0000 0 12.011 -4.572159 1.322429 -0.014313
6 C 6.0000 0 12.011 -4.573822 -1.315735 -0.009942
7 C 6.0000 0 12.011 -2.328545 -2.629334 -0.001277
8 C 6.0000 0 12.011 -0.005936 -1.341554 -0.000167
9 C 6.0000 0 12.011 2.315172 -2.632099 -0.005949
10 H 1.0000 0 1.008 6.330413 -2.340656 -0.023440
11 H 1.0000 0 1.008 6.332611 2.335267 -0.008931
12 H 1.0000 0 1.008 2.353709 4.672280 0.011152
13 H 1.0000 0 1.008 -2.358892 4.674940 -0.006168
14 H 1.0000 0 1.008 -6.340108 2.342778 -0.024940
15 H 1.0000 0 1.008 -6.343447 -2.333212 -0.014081
16 H 1.0000 0 1.008 -2.364973 -4.671270 0.003642
17 H 1.0000 0 1.008 2.349389 -4.674068 -0.006680
-----------------------------------------------------------
| ===================== |
| 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 2022/07/07 at 15:20:24.249
-------------------------------------------------
| 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 : 18
number of electrons : 48
charge : 0
spin : 0.0
first test random number : 0.97338280632673
ID Z sym. atoms
1 6 C 1-10
2 1 H 11-18
-------------------------------------------------
| 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 48 :
: # atomic orbitals 48 :
: # shells 28 :
: # electrons 48 :
: 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 -25.9786931 -0.259787E+02 0.118E-01 3.13 0.0 T
2 -25.9787030 -0.990911E-05 0.763E-02 3.13 1.0 T
3 -25.9786939 0.909114E-05 0.262E-02 3.13 1.0 T
4 -25.9787067 -0.128128E-04 0.391E-03 3.13 6.0 T
5 -25.9787069 -0.216495E-06 0.150E-03 3.13 15.7 T
6 -25.9787069 -0.409635E-09 0.282E-04 3.13 83.5 T
7 -25.9787069 -0.118472E-08 0.682E-05 3.13 345.6 T
*** convergence criteria satisfied after 7 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6478438 -17.6287
... ... ... ...
18 2.0000 -0.4501446 -12.2491
19 2.0000 -0.4405135 -11.9870
20 2.0000 -0.4241827 -11.5426
21 2.0000 -0.4148178 -11.2878
22 2.0000 -0.4138409 -11.2612
23 2.0000 -0.3992694 -10.8647
24 2.0000 -0.3754932 -10.2177 (HOMO)
25 -0.2603377 -7.0841 (LUMO)
26 -0.2253287 -6.1315
27 -0.1874631 -5.1011
28 -0.1438227 -3.9136
29 -0.0535899 -1.4583
... ... ...
48 0.7057252 19.2038
-------------------------------------------------------------
HL-Gap 0.1151555 Eh 3.1335 eV
Fermi-level -0.3179155 Eh -8.6509 eV
SCC (total) 0 d, 0 h, 0 min, 0.012 sec
SCC setup ... 0 min, 0.000 sec ( 1.173%)
Dispersion ... 0 min, 0.000 sec ( 0.883%)
classical contributions ... 0 min, 0.000 sec ( 0.279%)
integral evaluation ... 0 min, 0.002 sec ( 16.129%)
iterations ... 0 min, 0.005 sec ( 39.377%)
molecular gradient ... 0 min, 0.005 sec ( 40.857%)
printout ... 0 min, 0.000 sec ( 1.212%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -25.473780378997 Eh ::
:: gradient norm 0.030672666701 Eh/a0 ::
:: HOMO-LUMO gap 3.133541874372 eV ::
::.................................................::
:: SCC energy -25.978706936102 Eh ::
:: -> isotropic ES 0.001098325498 Eh ::
:: -> anisotropic ES 0.003287034302 Eh ::
:: -> anisotropic XC 0.017444908307 Eh ::
:: -> dispersion -0.016648746260 Eh ::
:: repulsion energy 0.504889662072 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge 0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -25.473780378997 Eh |
| GRADIENT NORM 0.030672666701 Eh/α |
| HOMO-LUMO GAP 3.133541874372 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/07 at 15:20:24.273
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.024 sec
* cpu-time: 0 d, 0 h, 0 min, 0.023 sec
* ratio c/w: 0.976 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.012 sec
* cpu-time: 0 d, 0 h, 0 min, 0.012 sec
* ratio c/w: 0.953 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -25.473780379000
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 18
Number of internal coordinates .... 93
Current Energy .... -25.473780379 Eh
Current gradient norm .... 0.030672667 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 .... 0.998670259
Lowest eigenvalues of augmented Hessian:
-0.000820603 0.023553763 0.023759735 0.023815039 0.024903442
Length of the computed step .... 0.051621668
The final length of the internal step .... 0.051621668
Converting the step to cartesian space:
Initial RMS(Int)= 0.0053529176
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0056691765 RMS(Int)= 0.9213178531
Iter 1: RMS(Cart)= 0.0000279178 RMS(Int)= 0.0000204559
Iter 2: RMS(Cart)= 0.0000001448 RMS(Int)= 0.0000001733
Iter 3: RMS(Cart)= 0.0000000014 RMS(Int)= 0.0000000012
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0026888405 0.0000050000 NO
RMS gradient 0.0017415727 0.0001000000 NO
MAX gradient 0.0065339717 0.0003000000 NO
RMS step 0.0053529176 0.0020000000 NO
MAX step 0.0180089755 0.0040000000 NO
........................................................
Max(Bonds) 0.0095 Max(Angles) 0.54
Max(Dihed) 0.28 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) 1.3961 -0.004165 0.0052 1.4012
2. B(C 2,C 1) 1.3766 0.006498 -0.0095 1.3671
3. B(C 3,C 2) 1.4053 -0.002635 0.0035 1.4088
4. B(C 4,C 3) 1.4053 -0.002613 0.0034 1.4088
5. B(C 5,C 4) 1.3766 0.006530 -0.0095 1.3671
6. B(C 6,C 5) 1.3961 -0.004165 0.0052 1.4012
7. B(C 7,C 6) 1.3766 0.006508 -0.0095 1.3671
8. B(C 8,C 7) 1.4054 -0.002571 0.0034 1.4087
9. B(C 8,C 3) 1.4200 -0.001107 0.0022 1.4223
10. B(C 9,C 8) 1.4054 -0.002557 0.0034 1.4087
11. B(C 9,C 0) 1.3766 0.006534 -0.0095 1.3671
12. B(H 10,C 0) 1.0802 -0.000064 -0.0004 1.0798
13. B(H 11,C 1) 1.0802 -0.000047 -0.0004 1.0798
14. B(H 12,C 2) 1.0807 0.000088 -0.0007 1.0800
15. B(H 13,C 4) 1.0807 0.000088 -0.0007 1.0800
16. B(H 14,C 5) 1.0802 -0.000052 -0.0004 1.0798
17. B(H 15,C 6) 1.0802 -0.000059 -0.0004 1.0798
18. B(H 16,C 7) 1.0807 0.000088 -0.0007 1.0800
19. B(H 17,C 9) 1.0807 0.000085 -0.0007 1.0800
20. A(C 9,C 0,H 10) 119.77 -0.000321 0.08 119.85
21. A(C 1,C 0,H 10) 119.94 0.000873 -0.18 119.76
22. A(C 1,C 0,C 9) 120.29 -0.000553 0.10 120.39
23. A(C 0,C 1,C 2) 120.29 -0.000529 0.09 120.39
24. A(C 2,C 1,H 11) 119.76 -0.000359 0.09 119.85
25. A(C 0,C 1,H 11) 119.95 0.000888 -0.19 119.76
26. A(C 1,C 2,C 3) 120.65 -0.000242 0.05 120.70
27. A(C 1,C 2,H 12) 119.32 -0.002015 0.49 119.81
28. A(C 3,C 2,H 12) 120.03 0.002257 -0.54 119.49
29. A(C 2,C 3,C 4) 121.89 -0.001598 0.29 122.18
30. A(C 2,C 3,C 8) 119.06 0.000812 -0.15 118.91
31. A(C 4,C 3,C 8) 119.05 0.000786 -0.14 118.91
32. A(C 5,C 4,H 13) 119.30 -0.002051 0.50 119.80
33. A(C 3,C 4,H 13) 120.04 0.002275 -0.54 119.50
34. A(C 3,C 4,C 5) 120.66 -0.000224 0.04 120.71
35. A(C 6,C 5,H 14) 119.95 0.000904 -0.19 119.77
36. A(C 4,C 5,H 14) 119.76 -0.000348 0.09 119.85
37. A(C 4,C 5,C 6) 120.29 -0.000556 0.10 120.38
38. A(C 7,C 6,H 15) 119.77 -0.000322 0.08 119.86
39. A(C 5,C 6,H 15) 119.93 0.000859 -0.18 119.76
40. A(C 5,C 6,C 7) 120.29 -0.000538 0.09 120.39
41. A(C 8,C 7,H 16) 120.03 0.002256 -0.54 119.49
42. A(C 6,C 7,H 16) 119.31 -0.002032 0.49 119.80
43. A(C 6,C 7,C 8) 120.66 -0.000224 0.04 120.71
44. A(C 7,C 8,C 9) 121.92 -0.001498 0.27 122.19
45. A(C 3,C 8,C 9) 119.04 0.000742 -0.13 118.90
46. A(C 3,C 8,C 7) 119.04 0.000756 -0.14 118.91
47. A(C 8,C 9,H 17) 120.03 0.002270 -0.54 119.49
48. A(C 0,C 9,H 17) 119.30 -0.002038 0.50 119.80
49. A(C 0,C 9,C 8) 120.66 -0.000232 0.04 120.71
50. D(H 11,C 1,C 0,H 10) -0.09 -0.000014 0.04 -0.05
51. D(C 2,C 1,C 0,C 9) -0.10 -0.000022 0.07 -0.03
52. D(H 11,C 1,C 0,C 9) 179.91 -0.000012 0.04 179.95
53. D(C 2,C 1,C 0,H 10) 179.89 -0.000024 0.08 179.97
54. D(C 3,C 2,C 1,C 0) -0.13 -0.000032 0.11 -0.03
55. D(H 12,C 2,C 1,H 11) -0.12 -0.000026 0.08 -0.03
56. D(C 3,C 2,C 1,H 11) 179.85 -0.000041 0.14 179.99
57. D(H 12,C 2,C 1,C 0) 179.90 -0.000016 0.05 179.95
58. D(C 8,C 3,C 2,H 12) -179.76 0.000048 -0.15 -179.91
59. D(C 4,C 3,C 2,H 12) 0.37 0.000069 -0.23 0.14
60. D(C 4,C 3,C 2,C 1) -179.60 0.000086 -0.28 -179.89
61. D(C 8,C 3,C 2,C 1) 0.27 0.000065 -0.21 0.06
62. D(H 13,C 4,C 3,C 2) -0.08 -0.000003 0.02 -0.07
63. D(C 5,C 4,C 3,C 8) -0.05 -0.000018 0.05 0.00
64. D(C 5,C 4,C 3,C 2) 179.83 -0.000039 0.12 179.95
65. D(H 13,C 4,C 3,C 8) -179.96 0.000017 -0.06 -180.01
66. D(H 14,C 5,C 4,H 13) 0.10 0.000017 -0.05 0.06
67. D(H 14,C 5,C 4,C 3) -179.81 0.000048 -0.15 -179.96
68. D(C 6,C 5,C 4,H 13) -179.91 0.000015 -0.04 -179.95
69. D(C 6,C 5,C 4,C 3) 0.18 0.000046 -0.14 0.04
70. D(H 15,C 6,C 5,H 14) -0.10 -0.000016 0.05 -0.05
71. D(H 15,C 6,C 5,C 4) 179.91 -0.000014 0.05 179.95
72. D(C 7,C 6,C 5,H 14) 179.88 -0.000028 0.09 179.97
73. D(C 7,C 6,C 5,C 4) -0.11 -0.000026 0.08 -0.03
74. D(H 16,C 7,C 6,H 15) -0.08 -0.000016 0.05 -0.03
75. D(H 16,C 7,C 6,C 5) 179.95 -0.000005 0.01 179.96
76. D(C 8,C 7,C 6,H 15) 179.89 -0.000031 0.10 179.99
77. D(C 8,C 7,C 6,C 5) -0.09 -0.000020 0.07 -0.02
78. D(C 9,C 8,C 3,C 2) -0.18 -0.000039 0.13 -0.05
79. D(C 7,C 8,C 3,C 4) -0.15 -0.000031 0.10 -0.05
80. D(C 7,C 8,C 3,C 2) 179.97 -0.000008 0.03 180.00
81. D(C 9,C 8,C 7,H 16) 0.34 0.000063 -0.21 0.13
82. D(C 9,C 8,C 7,C 6) -179.63 0.000080 -0.26 -179.89
83. D(C 3,C 8,C 7,H 16) -179.82 0.000034 -0.10 -179.92
84. D(C 3,C 8,C 7,C 6) 0.22 0.000051 -0.16 0.06
85. D(C 9,C 8,C 3,C 4) 179.70 -0.000063 0.20 179.91
86. D(H 17,C 9,C 8,C 7) -0.15 -0.000022 0.08 -0.08
87. D(C 0,C 9,C 8,C 7) 179.79 -0.000048 0.15 179.95
88. D(C 0,C 9,C 8,C 3) -0.06 -0.000019 0.05 -0.01
89. D(H 17,C 9,C 0,H 10) 0.15 0.000027 -0.08 0.07
90. D(H 17,C 9,C 0,C 1) -179.86 0.000026 -0.08 -179.94
91. D(H 17,C 9,C 8,C 3) 180.00 0.000007 -0.03 179.97
92. D(C 8,C 9,C 0,H 10) -179.80 0.000051 -0.15 -179.95
93. D(C 8,C 9,C 0,C 1) 0.20 0.000049 -0.15 0.04
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.409372 -0.701688 -0.004234
C 2.410206 0.699518 -0.002826
C 1.231309 1.391746 -0.001635
C -0.002290 0.711390 -0.002322
C -1.235103 1.393136 -0.003468
C -2.414829 0.702338 -0.005136
C -2.415627 -0.698874 -0.004917
C -1.236757 -1.391091 -0.003651
C -0.003136 -0.710880 -0.002942
C 1.229694 -1.392523 -0.003833
H 3.346481 -1.238191 -0.005706
H 3.347900 1.234992 -0.002411
H 1.242874 2.471682 0.000280
H -1.245553 2.473090 -0.002787
H -3.351855 1.238953 -0.006690
H -3.353384 -1.234256 -0.005517
H -1.248416 -2.471034 -0.002835
H 1.240154 -2.472478 -0.003851
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.553053 -1.325998 -0.008000
1 C 6.0000 0 12.011 4.554629 1.321898 -0.005340
2 C 6.0000 0 12.011 2.326836 2.630018 -0.003091
3 C 6.0000 0 12.011 -0.004327 1.344333 -0.004389
4 C 6.0000 0 12.011 -2.334006 2.632645 -0.006554
5 C 6.0000 0 12.011 -4.563365 1.327226 -0.009706
6 C 6.0000 0 12.011 -4.564873 -1.320681 -0.009292
7 C 6.0000 0 12.011 -2.337132 -2.628781 -0.006899
8 C 6.0000 0 12.011 -0.005925 -1.343369 -0.005560
9 C 6.0000 0 12.011 2.323785 -2.631486 -0.007243
10 H 1.0000 0 1.008 6.323932 -2.339841 -0.010783
11 H 1.0000 0 1.008 6.326614 2.333797 -0.004556
12 H 1.0000 0 1.008 2.348692 4.670801 0.000530
13 H 1.0000 0 1.008 -2.353753 4.673462 -0.005266
14 H 1.0000 0 1.008 -6.334088 2.341283 -0.012641
15 H 1.0000 0 1.008 -6.336977 -2.332406 -0.010426
16 H 1.0000 0 1.008 -2.359164 -4.669577 -0.005357
17 H 1.0000 0 1.008 2.343551 -4.672307 -0.007277
-----------------------------------------------------------
| ===================== |
| 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 2022/07/07 at 15:20:24.333
-------------------------------------------------
| 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 : 18
number of electrons : 48
charge : 0
spin : 0.0
first test random number : 0.04345318901419
ID Z sym. atoms
1 6 C 1-10
2 1 H 11-18
-------------------------------------------------
| 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 48 :
: # atomic orbitals 48 :
: # shells 28 :
: # electrons 48 :
: 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 -25.9838240 -0.259838E+02 0.459E-02 3.24 0.0 T
2 -25.9838283 -0.427914E-05 0.316E-02 3.24 1.0 T
3 -25.9838285 -0.244542E-06 0.139E-02 3.24 1.7 T
4 -25.9838300 -0.145765E-05 0.268E-03 3.24 8.8 T
5 -25.9838301 -0.119389E-06 0.585E-04 3.24 40.3 T
6 -25.9838301 -0.668404E-09 0.189E-04 3.24 125.0 T
*** convergence criteria satisfied after 6 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6477817 -17.6270
... ... ... ...
18 2.0000 -0.4508602 -12.2685
19 2.0000 -0.4400154 -11.9734
20 2.0000 -0.4245491 -11.5526
21 2.0000 -0.4150250 -11.2934
22 2.0000 -0.4132066 -11.2439
23 2.0000 -0.3985369 -10.8447
24 2.0000 -0.3771763 -10.2635 (HOMO)
25 -0.2581651 -7.0250 (LUMO)
26 -0.2262199 -6.1558
27 -0.1865749 -5.0770
28 -0.1423450 -3.8734
29 -0.0534589 -1.4547
... ... ...
48 0.7043370 19.1660
-------------------------------------------------------------
HL-Gap 0.1190112 Eh 3.2385 eV
Fermi-level -0.3176707 Eh -8.6443 eV
SCC (total) 0 d, 0 h, 0 min, 0.032 sec
SCC setup ... 0 min, 0.000 sec ( 0.657%)
Dispersion ... 0 min, 0.000 sec ( 0.536%)
classical contributions ... 0 min, 0.000 sec ( 0.122%)
integral evaluation ... 0 min, 0.003 sec ( 8.053%)
iterations ... 0 min, 0.024 sec ( 74.607%)
molecular gradient ... 0 min, 0.005 sec ( 15.661%)
printout ... 0 min, 0.000 sec ( 0.327%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -25.474250159222 Eh ::
:: gradient norm 0.006543841437 Eh/a0 ::
:: HOMO-LUMO gap 3.238459037608 eV ::
::.................................................::
:: SCC energy -25.983830088314 Eh ::
:: -> isotropic ES 0.001080584067 Eh ::
:: -> anisotropic ES 0.003252585453 Eh ::
:: -> anisotropic XC 0.017318688710 Eh ::
:: -> dispersion -0.016656196120 Eh ::
:: repulsion energy 0.509542738196 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -25.474250159222 Eh |
| GRADIENT NORM 0.006543841437 Eh/α |
| HOMO-LUMO GAP 3.238459037608 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/07 at 15:20:24.374
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.040 sec
* cpu-time: 0 d, 0 h, 0 min, 0.023 sec
* ratio c/w: 0.562 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.032 sec
* cpu-time: 0 d, 0 h, 0 min, 0.014 sec
* ratio c/w: 0.446 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -25.474250159220
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 18
Number of internal coordinates .... 93
Current Energy .... -25.474250159 Eh
Current gradient norm .... 0.006543841 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 .... 0.999742891
Lowest eigenvalues of augmented Hessian:
-0.000122927 0.023538168 0.023756831 0.023796272 0.024902673
Length of the computed step .... 0.022680766
The final length of the internal step .... 0.022680766
Converting the step to cartesian space:
Initial RMS(Int)= 0.0023518859
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0036220589 RMS(Int)= 0.9213667356
Iter 1: RMS(Cart)= 0.0000123355 RMS(Int)= 0.0000094149
Iter 2: RMS(Cart)= 0.0000000765 RMS(Int)= 0.0000000422
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0004697802 0.0000050000 NO
RMS gradient 0.0006559708 0.0001000000 NO
MAX gradient 0.0017532135 0.0003000000 NO
RMS step 0.0023518859 0.0020000000 NO
MAX step 0.0068600029 0.0040000000 NO
........................................................
Max(Bonds) 0.0020 Max(Angles) 0.39
Max(Dihed) 0.11 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) 1.4012 -0.001248 0.0020 1.4032
2. B(C 2,C 1) 1.3671 -0.000726 -0.0011 1.3661
3. B(C 3,C 2) 1.4088 -0.001037 0.0014 1.4102
4. B(C 4,C 3) 1.4088 -0.001043 0.0014 1.4102
5. B(C 5,C 4) 1.3671 -0.000740 -0.0010 1.3660
6. B(C 6,C 5) 1.4012 -0.001245 0.0020 1.4032
7. B(C 7,C 6) 1.3671 -0.000745 -0.0010 1.3660
8. B(C 8,C 7) 1.4087 -0.001071 0.0015 1.4102
9. B(C 8,C 3) 1.4223 0.001132 -0.0009 1.4214
10. B(C 9,C 8) 1.4087 -0.001070 0.0015 1.4102
11. B(C 9,C 0) 1.3671 -0.000752 -0.0010 1.3660
12. B(H 10,C 0) 1.0798 -0.000464 0.0004 1.0803
13. B(H 11,C 1) 1.0798 -0.000466 0.0004 1.0803
14. B(H 12,C 2) 1.0800 -0.000593 0.0006 1.0806
15. B(H 13,C 4) 1.0800 -0.000593 0.0006 1.0806
16. B(H 14,C 5) 1.0798 -0.000471 0.0005 1.0803
17. B(H 15,C 6) 1.0798 -0.000461 0.0004 1.0803
18. B(H 16,C 7) 1.0800 -0.000594 0.0006 1.0806
19. B(H 17,C 9) 1.0800 -0.000595 0.0006 1.0806
20. A(C 9,C 0,H 10) 119.85 -0.001023 0.18 120.04
21. A(C 1,C 0,H 10) 119.76 0.000599 -0.15 119.61
22. A(C 1,C 0,C 9) 120.39 0.000423 -0.03 120.35
23. A(C 0,C 1,C 2) 120.39 0.000418 -0.03 120.35
24. A(C 2,C 1,H 11) 119.85 -0.001029 0.18 120.03
25. A(C 0,C 1,H 11) 119.76 0.000611 -0.15 119.61
26. A(C 1,C 2,C 3) 120.70 -0.000382 0.06 120.76
27. A(C 1,C 2,H 12) 119.81 -0.001363 0.33 120.14
28. A(C 3,C 2,H 12) 119.49 0.001745 -0.39 119.10
29. A(C 2,C 3,C 4) 122.18 0.000092 0.05 122.23
30. A(C 2,C 3,C 8) 118.91 -0.000043 -0.03 118.88
31. A(C 4,C 3,C 8) 118.91 -0.000049 -0.03 118.88
32. A(C 5,C 4,H 13) 119.80 -0.001384 0.34 120.13
33. A(C 3,C 4,H 13) 119.50 0.001753 -0.39 119.10
34. A(C 3,C 4,C 5) 120.71 -0.000369 0.06 120.76
35. A(C 6,C 5,H 14) 119.77 0.000619 -0.15 119.61
36. A(C 4,C 5,H 14) 119.85 -0.001029 0.18 120.03
37. A(C 4,C 5,C 6) 120.38 0.000410 -0.03 120.35
38. A(C 7,C 6,H 15) 119.86 -0.001019 0.18 120.04
39. A(C 5,C 6,H 15) 119.76 0.000594 -0.15 119.61
40. A(C 5,C 6,C 7) 120.39 0.000425 -0.03 120.35
41. A(C 8,C 7,H 16) 119.49 0.001737 -0.39 119.10
42. A(C 6,C 7,H 16) 119.80 -0.001375 0.33 120.14
43. A(C 6,C 7,C 8) 120.71 -0.000362 0.06 120.76
44. A(C 7,C 8,C 9) 122.19 0.000113 0.05 122.23
45. A(C 3,C 8,C 9) 118.90 -0.000058 -0.02 118.88
46. A(C 3,C 8,C 7) 118.91 -0.000056 -0.02 118.88
47. A(C 8,C 9,H 17) 119.49 0.001742 -0.39 119.10
48. A(C 0,C 9,H 17) 119.80 -0.001384 0.33 120.13
49. A(C 0,C 9,C 8) 120.71 -0.000358 0.06 120.76
50. D(H 11,C 1,C 0,H 10) -0.05 -0.000011 0.03 -0.02
51. D(C 2,C 1,C 0,C 9) -0.03 -0.000006 0.03 -0.00
52. D(H 11,C 1,C 0,C 9) 179.95 -0.000012 0.03 179.99
53. D(C 2,C 1,C 0,H 10) 179.97 -0.000005 0.03 179.99
54. D(C 3,C 2,C 1,C 0) -0.02 -0.000004 0.03 0.00
55. D(H 12,C 2,C 1,H 11) -0.03 -0.000007 0.03 -0.00
56. D(C 3,C 2,C 1,H 11) 179.99 0.000002 0.02 180.01
57. D(H 12,C 2,C 1,C 0) 179.95 -0.000013 0.04 179.99
58. D(C 8,C 3,C 2,H 12) -179.91 0.000021 -0.07 -179.99
59. D(C 4,C 3,C 2,H 12) 0.14 0.000031 -0.11 0.03
60. D(C 4,C 3,C 2,C 1) -179.89 0.000021 -0.10 -179.99
61. D(C 8,C 3,C 2,C 1) 0.06 0.000011 -0.06 -0.00
62. D(H 13,C 4,C 3,C 2) -0.06 -0.000015 0.04 -0.03
63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 0.00 0.01
64. D(C 5,C 4,C 3,C 2) 179.95 -0.000009 0.04 179.99
65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 -0.00 179.98
66. D(H 14,C 5,C 4,H 13) 0.06 0.000011 -0.03 0.02
67. D(H 14,C 5,C 4,C 3) -179.96 0.000006 -0.04 -180.00
68. D(C 6,C 5,C 4,H 13) -179.95 0.000012 -0.04 -179.98
69. D(C 6,C 5,C 4,C 3) 0.04 0.000007 -0.04 -0.00
70. D(H 15,C 6,C 5,H 14) -0.05 -0.000011 0.03 -0.02
71. D(H 15,C 6,C 5,C 4) 179.96 -0.000012 0.03 179.99
72. D(C 7,C 6,C 5,H 14) 179.97 -0.000005 0.03 180.00
73. D(C 7,C 6,C 5,C 4) -0.03 -0.000007 0.03 -0.00
74. D(H 16,C 7,C 6,H 15) -0.03 -0.000005 0.02 -0.00
75. D(H 16,C 7,C 6,C 5) 179.96 -0.000011 0.03 179.99
76. D(C 8,C 7,C 6,H 15) 180.00 0.000003 0.01 180.01
77. D(C 8,C 7,C 6,C 5) -0.02 -0.000003 0.02 -0.00
78. D(C 9,C 8,C 3,C 2) -0.05 -0.000009 0.05 -0.00
79. D(C 7,C 8,C 3,C 4) -0.05 -0.000010 0.04 -0.01
80. D(C 7,C 8,C 3,C 2) -180.00 -0.000000 0.00 -179.99
81. D(C 9,C 8,C 7,H 16) 0.13 0.000028 -0.10 0.02
82. D(C 9,C 8,C 7,C 6) -179.89 0.000019 -0.10 -179.99
83. D(C 3,C 8,C 7,H 16) -179.92 0.000019 -0.06 -179.98
84. D(C 3,C 8,C 7,C 6) 0.06 0.000010 -0.05 0.00
85. D(C 9,C 8,C 3,C 4) 179.91 -0.000018 0.08 179.99
86. D(H 17,C 9,C 8,C 7) -0.08 -0.000018 0.05 -0.02
87. D(C 0,C 9,C 8,C 7) 179.95 -0.000010 0.05 180.00
88. D(C 0,C 9,C 8,C 3) -0.01 -0.000001 0.01 0.00
89. D(H 17,C 9,C 0,H 10) 0.07 0.000014 -0.05 0.02
90. D(H 17,C 9,C 0,C 1) -179.93 0.000016 -0.05 -179.98
91. D(H 17,C 9,C 8,C 3) 179.97 -0.000009 0.01 179.98
92. D(C 8,C 9,C 0,H 10) -179.95 0.000007 -0.04 -180.00
93. D(C 8,C 9,C 0,C 1) 0.04 0.000009 -0.05 -0.00
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.410431 -0.702683 -0.003226
C 2.411276 0.700516 -0.002585
C 1.232875 1.391504 -0.002623
C -0.002301 0.711012 -0.003220
C -1.236680 1.392919 -0.003459
C -2.415892 0.703325 -0.004167
C -2.416694 -0.699877 -0.004722
C -1.238297 -1.390844 -0.004565
C -0.003135 -0.710403 -0.003846
C 1.231233 -1.392275 -0.003864
H 3.349295 -1.237016 -0.003303
H 3.350750 1.233761 -0.001892
H 1.237573 2.472109 -0.001927
H -1.240194 2.473532 -0.002746
H -3.354723 1.237695 -0.004374
H -3.356190 -1.233098 -0.005103
H -1.243024 -2.471455 -0.004763
H 1.234735 -2.472892 -0.004095
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.555055 -1.327879 -0.006096
1 C 6.0000 0 12.011 4.556651 1.323783 -0.004884
2 C 6.0000 0 12.011 2.329797 2.629561 -0.004958
3 C 6.0000 0 12.011 -0.004348 1.343618 -0.006084
4 C 6.0000 0 12.011 -2.336986 2.632235 -0.006537
5 C 6.0000 0 12.011 -4.565375 1.329092 -0.007874
6 C 6.0000 0 12.011 -4.566890 -1.322575 -0.008924
7 C 6.0000 0 12.011 -2.340043 -2.628315 -0.008626
8 C 6.0000 0 12.011 -0.005924 -1.342466 -0.007268
9 C 6.0000 0 12.011 2.326694 -2.631018 -0.007302
10 H 1.0000 0 1.008 6.329250 -2.337622 -0.006241
11 H 1.0000 0 1.008 6.332000 2.331470 -0.003576
12 H 1.0000 0 1.008 2.338674 4.671609 -0.003641
13 H 1.0000 0 1.008 -2.343626 4.674299 -0.005188
14 H 1.0000 0 1.008 -6.339507 2.338905 -0.008266
15 H 1.0000 0 1.008 -6.342280 -2.330218 -0.009643
16 H 1.0000 0 1.008 -2.348974 -4.670372 -0.009000
17 H 1.0000 0 1.008 2.333311 -4.673088 -0.007739
-----------------------------------------------------------
| ===================== |
| 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 2022/07/07 at 15:20:24.437
-------------------------------------------------
| 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 : 18
number of electrons : 48
charge : 0
spin : 0.0
first test random number : 0.75641170977486
ID Z sym. atoms
1 6 C 1-10
2 1 H 11-18
-------------------------------------------------
| 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 48 :
: # atomic orbitals 48 :
: # shells 28 :
: # electrons 48 :
: 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 -25.9826178 -0.259826E+02 0.335E-02 3.25 0.0 T
2 -25.9826180 -0.209454E-06 0.195E-02 3.25 1.2 T
3 -25.9826176 0.407693E-06 0.509E-03 3.25 4.6 T
4 -25.9826181 -0.505419E-06 0.657E-04 3.25 35.9 T
5 -25.9826181 -0.448063E-08 0.353E-04 3.25 66.7 T
*** convergence criteria satisfied after 5 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6476496 -17.6234
... ... ... ...
18 2.0000 -0.4508202 -12.2674
19 2.0000 -0.4398866 -11.9699
20 2.0000 -0.4243959 -11.5484
21 2.0000 -0.4152280 -11.2989
22 2.0000 -0.4130358 -11.2393
23 2.0000 -0.3984139 -10.8414
24 2.0000 -0.3774186 -10.2701 (HOMO)
25 -0.2578701 -7.0170 (LUMO)
26 -0.2264588 -6.1623
27 -0.1867442 -5.0816
28 -0.1424961 -3.8775
29 -0.0537672 -1.4631
... ... ...
48 0.7015240 19.0894
-------------------------------------------------------------
HL-Gap 0.1195485 Eh 3.2531 eV
Fermi-level -0.3176444 Eh -8.6435 eV
SCC (total) 0 d, 0 h, 0 min, 0.012 sec
SCC setup ... 0 min, 0.000 sec ( 1.863%)
Dispersion ... 0 min, 0.000 sec ( 1.240%)
classical contributions ... 0 min, 0.000 sec ( 0.431%)
integral evaluation ... 0 min, 0.002 sec ( 17.200%)
iterations ... 0 min, 0.005 sec ( 39.029%)
molecular gradient ... 0 min, 0.005 sec ( 39.147%)
printout ... 0 min, 0.000 sec ( 1.021%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -25.474340578154 Eh ::
:: gradient norm 0.002622715259 Eh/a0 ::
:: HOMO-LUMO gap 3.253079583412 eV ::
::.................................................::
:: SCC energy -25.982618099459 Eh ::
:: -> isotropic ES 0.001068541606 Eh ::
:: -> anisotropic ES 0.003266489356 Eh ::
:: -> anisotropic XC 0.017366782613 Eh ::
:: -> dispersion -0.016652265271 Eh ::
:: repulsion energy 0.508240369017 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -25.474340578154 Eh |
| GRADIENT NORM 0.002622715259 Eh/α |
| HOMO-LUMO GAP 3.253079583412 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/07 at 15:20:24.462
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.025 sec
* cpu-time: 0 d, 0 h, 0 min, 0.023 sec
* ratio c/w: 0.938 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: 0.895 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -25.474340578150
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 18
Number of internal coordinates .... 93
Current Energy .... -25.474340578 Eh
Current gradient norm .... 0.002622715 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 .... 0.999719426
Lowest eigenvalues of augmented Hessian:
-0.000077396 0.023535003 0.023754748 0.023783900 0.024902852
Length of the computed step .... 0.023693554
The final length of the internal step .... 0.023693554
Converting the step to cartesian space:
Initial RMS(Int)= 0.0024569070
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0045596614 RMS(Int)= 2.7639905454
Iter 1: RMS(Cart)= 0.0000163932 RMS(Int)= 0.0000123528
Iter 2: RMS(Cart)= 0.0000001189 RMS(Int)= 0.0000000636
Iter 3: RMS(Cart)= 0.0000000009 RMS(Int)= 0.0000000007
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000904189 0.0000050000 NO
RMS gradient 0.0004053602 0.0001000000 NO
MAX gradient 0.0009875124 0.0003000000 NO
RMS step 0.0024569070 0.0020000000 NO
MAX step 0.0074108199 0.0040000000 NO
........................................................
Max(Bonds) 0.0017 Max(Angles) 0.42
Max(Dihed) 0.08 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) 1.4032 -0.000128 0.0012 1.4044
2. B(C 2,C 1) 1.3661 -0.000973 0.0002 1.3662
3. B(C 3,C 2) 1.4102 -0.000097 0.0007 1.4109
4. B(C 4,C 3) 1.4102 -0.000104 0.0007 1.4109
5. B(C 5,C 4) 1.3660 -0.000981 0.0002 1.3662
6. B(C 6,C 5) 1.4032 -0.000126 0.0012 1.4044
7. B(C 7,C 6) 1.3660 -0.000983 0.0002 1.3662
8. B(C 8,C 7) 1.4102 -0.000123 0.0007 1.4109
9. B(C 8,C 3) 1.4214 0.000952 -0.0017 1.4197
10. B(C 9,C 8) 1.4102 -0.000126 0.0007 1.4109
11. B(C 9,C 0) 1.3660 -0.000988 0.0002 1.3662
12. B(H 10,C 0) 1.0803 -0.000133 0.0002 1.0805
13. B(H 11,C 1) 1.0803 -0.000136 0.0002 1.0805
14. B(H 12,C 2) 1.0806 -0.000256 0.0006 1.0812
15. B(H 13,C 4) 1.0806 -0.000255 0.0006 1.0812
16. B(H 14,C 5) 1.0803 -0.000138 0.0002 1.0805
17. B(H 15,C 6) 1.0803 -0.000132 0.0002 1.0805
18. B(H 16,C 7) 1.0806 -0.000255 0.0005 1.0812
19. B(H 17,C 9) 1.0806 -0.000254 0.0005 1.0812
20. A(C 9,C 0,H 10) 120.04 -0.000710 0.24 120.28
21. A(C 1,C 0,H 10) 119.61 0.000428 -0.19 119.42
22. A(C 1,C 0,C 9) 120.35 0.000283 -0.05 120.30
23. A(C 0,C 1,C 2) 120.35 0.000276 -0.05 120.30
24. A(C 2,C 1,H 11) 120.03 -0.000710 0.24 120.28
25. A(C 0,C 1,H 11) 119.61 0.000435 -0.19 119.42
26. A(C 1,C 2,C 3) 120.76 -0.000131 0.04 120.81
27. A(C 1,C 2,H 12) 120.14 -0.000843 0.38 120.52
28. A(C 3,C 2,H 12) 119.10 0.000975 -0.42 118.68
29. A(C 2,C 3,C 4) 122.23 0.000307 -0.01 122.22
30. A(C 2,C 3,C 8) 118.89 -0.000153 0.01 118.89
31. A(C 4,C 3,C 8) 118.88 -0.000155 0.01 118.89
32. A(C 5,C 4,H 13) 120.13 -0.000854 0.38 120.52
33. A(C 3,C 4,H 13) 119.10 0.000979 -0.42 118.68
34. A(C 3,C 4,C 5) 120.76 -0.000125 0.04 120.81
35. A(C 6,C 5,H 14) 119.62 0.000438 -0.20 119.42
36. A(C 4,C 5,H 14) 120.03 -0.000712 0.24 120.28
37. A(C 4,C 5,C 6) 120.35 0.000275 -0.05 120.30
38. A(C 7,C 6,H 15) 120.04 -0.000708 0.24 120.28
39. A(C 5,C 6,H 15) 119.61 0.000426 -0.19 119.42
40. A(C 5,C 6,C 7) 120.35 0.000281 -0.05 120.30
41. A(C 8,C 7,H 16) 119.10 0.000971 -0.42 118.68
42. A(C 6,C 7,H 16) 120.14 -0.000849 0.38 120.52
43. A(C 6,C 7,C 8) 120.76 -0.000122 0.04 120.81
44. A(C 7,C 8,C 9) 122.23 0.000310 -0.02 122.22
45. A(C 3,C 8,C 9) 118.88 -0.000155 0.01 118.89
46. A(C 3,C 8,C 7) 118.88 -0.000155 0.01 118.89
47. A(C 8,C 9,H 17) 119.10 0.000973 -0.42 118.68
48. A(C 0,C 9,H 17) 120.13 -0.000854 0.38 120.52
49. A(C 0,C 9,C 8) 120.76 -0.000119 0.04 120.81
50. D(H 11,C 1,C 0,H 10) -0.02 -0.000005 0.03 0.01
51. D(C 2,C 1,C 0,C 9) -0.00 -0.000000 0.01 0.01
52. D(H 11,C 1,C 0,C 9) 179.99 -0.000004 0.03 180.01
53. D(C 2,C 1,C 0,H 10) 179.99 -0.000001 0.02 180.01
54. D(C 3,C 2,C 1,C 0) 0.00 0.000002 0.01 0.01
55. D(H 12,C 2,C 1,H 11) -0.00 -0.000000 0.02 0.02
56. D(C 3,C 2,C 1,H 11) -179.99 0.000006 -0.00 -179.99
57. D(H 12,C 2,C 1,C 0) 179.99 -0.000004 0.03 180.02
58. D(C 8,C 3,C 2,H 12) -179.99 0.000004 -0.05 -180.03
59. D(C 4,C 3,C 2,H 12) 0.03 0.000007 -0.08 -0.05
60. D(C 4,C 3,C 2,C 1) -179.99 0.000000 -0.06 -180.05
61. D(C 8,C 3,C 2,C 1) -0.00 -0.000003 -0.03 -0.03
62. D(H 13,C 4,C 3,C 2) -0.03 -0.000008 0.04 0.01
63. D(C 5,C 4,C 3,C 8) 0.01 0.000002 -0.00 0.00
64. D(C 5,C 4,C 3,C 2) 179.99 -0.000000 0.03 180.02
65. D(H 13,C 4,C 3,C 8) 179.99 -0.000005 0.01 180.00
66. D(H 14,C 5,C 4,H 13) 0.02 0.000005 -0.03 -0.01
67. D(H 14,C 5,C 4,C 3) -180.00 -0.000002 -0.02 -180.02
68. D(C 6,C 5,C 4,H 13) -179.98 0.000005 -0.03 -180.01
69. D(C 6,C 5,C 4,C 3) -0.00 -0.000002 -0.02 -0.02
70. D(H 15,C 6,C 5,H 14) -0.02 -0.000004 0.03 0.01
71. D(H 15,C 6,C 5,C 4) 179.99 -0.000004 0.02 180.01
72. D(C 7,C 6,C 5,H 14) 180.00 0.000000 0.02 180.01
73. D(C 7,C 6,C 5,C 4) -0.00 0.000000 0.01 0.01
74. D(H 16,C 7,C 6,H 15) -0.00 -0.000001 0.01 0.01
75. D(H 16,C 7,C 6,C 5) 179.99 -0.000005 0.02 180.01
76. D(C 8,C 7,C 6,H 15) -179.99 0.000005 -0.00 -179.99
77. D(C 8,C 7,C 6,C 5) -0.00 0.000001 0.01 0.01
78. D(C 9,C 8,C 3,C 2) -0.00 0.000001 0.02 0.02
79. D(C 7,C 8,C 3,C 4) -0.01 -0.000001 0.02 0.02
80. D(C 7,C 8,C 3,C 2) -179.99 0.000002 -0.00 -180.00
81. D(C 9,C 8,C 7,H 16) 0.02 0.000006 -0.07 -0.05
82. D(C 9,C 8,C 7,C 6) -179.99 0.000000 -0.05 -180.04
83. D(C 3,C 8,C 7,H 16) -179.98 0.000005 -0.04 -180.03
84. D(C 3,C 8,C 7,C 6) 0.00 -0.000001 -0.03 -0.02
85. D(C 9,C 8,C 3,C 4) 179.99 -0.000002 0.05 180.04
86. D(H 17,C 9,C 8,C 7) -0.02 -0.000006 0.04 0.02
87. D(C 0,C 9,C 8,C 7) 180.00 0.000000 0.03 180.02
88. D(C 0,C 9,C 8,C 3) 0.00 0.000002 0.00 0.00
89. D(H 17,C 9,C 0,H 10) 0.02 0.000005 -0.04 -0.02
90. D(H 17,C 9,C 0,C 1) -179.98 0.000005 -0.04 -180.02
91. D(H 17,C 9,C 8,C 3) 179.99 -0.000005 0.02 180.00
92. D(C 8,C 9,C 0,H 10) -180.00 -0.000001 -0.02 -180.02
93. D(C 8,C 9,C 0,C 1) -0.00 -0.000002 -0.02 -0.02
----------------------------------------------------------------------------
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.411713 -0.703268 -0.002655
C 2.412543 0.701105 -0.002420
C 1.233412 1.391150 -0.003072
C -0.002309 0.710208 -0.003696
C -1.237229 1.392591 -0.003385
C -2.417159 0.703909 -0.003610
C -2.417976 -0.700463 -0.004573
C -1.238836 -1.390499 -0.004997
C -0.003134 -0.709532 -0.004306
C 1.231774 -1.391934 -0.003807
H 3.352543 -1.234568 -0.001942
H 3.353998 1.231293 -0.001736
H 1.230048 2.472315 -0.003163
H -1.232613 2.473751 -0.002858
H -3.357996 1.235197 -0.003066
H -3.359423 -1.230666 -0.004969
H -1.235459 -2.471664 -0.005897
H 1.227145 -2.473095 -0.004328
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.557476 -1.328984 -0.005018
1 C 6.0000 0 12.011 4.559046 1.324896 -0.004573
2 C 6.0000 0 12.011 2.330812 2.628893 -0.005806
3 C 6.0000 0 12.011 -0.004363 1.342099 -0.006985
4 C 6.0000 0 12.011 -2.338023 2.631615 -0.006398
5 C 6.0000 0 12.011 -4.567769 1.330195 -0.006823
6 C 6.0000 0 12.011 -4.569313 -1.323682 -0.008641
7 C 6.0000 0 12.011 -2.341062 -2.627662 -0.009443
8 C 6.0000 0 12.011 -0.005922 -1.340820 -0.008137
9 C 6.0000 0 12.011 2.327715 -2.630375 -0.007194
10 H 1.0000 0 1.008 6.335388 -2.332996 -0.003669
11 H 1.0000 0 1.008 6.338137 2.326806 -0.003281
12 H 1.0000 0 1.008 2.324453 4.671999 -0.005977
13 H 1.0000 0 1.008 -2.329302 4.674712 -0.005402
14 H 1.0000 0 1.008 -6.345692 2.334185 -0.005793
15 H 1.0000 0 1.008 -6.348390 -2.325621 -0.009390
16 H 1.0000 0 1.008 -2.334680 -4.670768 -0.011144
17 H 1.0000 0 1.008 2.318967 -4.673473 -0.008178
-----------------------------------------------------------
| ===================== |
| 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 2022/07/07 at 15:20:24.523
-------------------------------------------------
| 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 : 18
number of electrons : 48
charge : 0
spin : 0.0
first test random number : 0.60165650888603
ID Z sym. atoms
1 6 C 1-10
2 1 H 11-18
-------------------------------------------------
| 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 48 :
: # atomic orbitals 48 :
: # shells 28 :
: # electrons 48 :
: 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 -25.9813604 -0.259814E+02 0.381E-02 3.25 0.0 T
2 -25.9813605 -0.761521E-07 0.222E-02 3.25 1.1 T
3 -25.9813605 0.997372E-08 0.177E-03 3.25 13.3 T
4 -25.9813605 -0.501948E-07 0.567E-04 3.25 41.5 T
5 -25.9813605 0.574616E-09 0.313E-04 3.25 75.4 T
*** convergence criteria satisfied after 5 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6475975 -17.6220
... ... ... ...
18 2.0000 -0.4507026 -12.2642
19 2.0000 -0.4398155 -11.9680
20 2.0000 -0.4242210 -11.5436
21 2.0000 -0.4153940 -11.3034
22 2.0000 -0.4129411 -11.2367
23 2.0000 -0.3984221 -10.8416
24 2.0000 -0.3774286 -10.2704 (HOMO)
25 -0.2578599 -7.0167 (LUMO)
26 -0.2265086 -6.1636
27 -0.1869905 -5.0883
28 -0.1428058 -3.8859
29 -0.0539133 -1.4671
... ... ...
48 0.6994532 19.0331
-------------------------------------------------------------
HL-Gap 0.1195687 Eh 3.2536 eV
Fermi-level -0.3176443 Eh -8.6435 eV
SCC (total) 0 d, 0 h, 0 min, 0.011 sec
SCC setup ... 0 min, 0.000 sec ( 1.662%)
Dispersion ... 0 min, 0.000 sec ( 0.801%)
classical contributions ... 0 min, 0.000 sec ( 0.258%)
integral evaluation ... 0 min, 0.002 sec ( 17.206%)
iterations ... 0 min, 0.004 sec ( 33.969%)
molecular gradient ... 0 min, 0.005 sec ( 43.788%)
printout ... 0 min, 0.000 sec ( 2.194%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -25.474383190254 Eh ::
:: gradient norm 0.001232159751 Eh/a0 ::
:: HOMO-LUMO gap 3.253631230619 eV ::
::.................................................::
:: SCC energy -25.981360524131 Eh ::
:: -> isotropic ES 0.001061401994 Eh ::
:: -> anisotropic ES 0.003282251066 Eh ::
:: -> anisotropic XC 0.017413630635 Eh ::
:: -> dispersion -0.016650877405 Eh ::
:: repulsion energy 0.506940264572 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -25.474383190254 Eh |
| GRADIENT NORM 0.001232159751 Eh/α |
| HOMO-LUMO GAP 3.253631230619 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/07 at 15:20:24.545
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.022 sec
* cpu-time: 0 d, 0 h, 0 min, 0.021 sec
* ratio c/w: 0.967 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.011 sec
* cpu-time: 0 d, 0 h, 0 min, 0.011 sec
* ratio c/w: 0.945 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -25.474383190250
------------------------- --------------------
------------------------------------------------------------------------------
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 .... 18
Number of internal coordinates .... 93
Current Energy .... -25.474383190 Eh
Current gradient norm .... 0.001232160 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 .... 0.999992588
Lowest eigenvalues of augmented Hessian:
-0.000003555 0.023551943 0.023759288 0.023803246 0.024903650
Length of the computed step .... 0.003850296
The final length of the internal step .... 0.003850296
Converting the step to cartesian space:
Initial RMS(Int)= 0.0003992571
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0009007554 RMS(Int)= 0.0003992441
Iter 1: RMS(Cart)= 0.0000003672 RMS(Int)= 0.0000002542
Iter 2: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000002
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000426121 0.0000050000 NO
RMS gradient 0.0001216315 0.0001000000 NO
MAX gradient 0.0003622710 0.0003000000 NO
RMS step 0.0003992571 0.0020000000 YES
MAX step 0.0010131616 0.0040000000 YES
........................................................
Max(Bonds) 0.0002 Max(Angles) 0.06
Max(Dihed) 0.02 Max(Improp) 0.00
---------------------------------------------------------------------
The step convergence is overachieved with
reasonable convergence on the gradient
Convergence will therefore be signaled now
***********************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) 1.4044 0.000362 -0.0002 1.4041
2. B(C 2,C 1) 1.3662 -0.000229 0.0002 1.3664
3. B(C 3,C 2) 1.4109 0.000290 -0.0002 1.4107
4. B(C 4,C 3) 1.4109 0.000286 -0.0002 1.4107
5. B(C 5,C 4) 1.3662 -0.000228 0.0002 1.3664
6. B(C 6,C 5) 1.4044 0.000362 -0.0002 1.4041
7. B(C 7,C 6) 1.3662 -0.000228 0.0002 1.3664
8. B(C 8,C 7) 1.4109 0.000286 -0.0002 1.4107
9. B(C 8,C 3) 1.4197 0.000067 -0.0002 1.4196
10. B(C 9,C 8) 1.4109 0.000284 -0.0002 1.4107
11. B(C 9,C 0) 1.3662 -0.000228 0.0002 1.3664
12. B(H 10,C 0) 1.0805 0.000068 -0.0001 1.0804
13. B(H 11,C 1) 1.0805 0.000067 -0.0001 1.0804
14. B(H 12,C 2) 1.0812 0.000060 -0.0000 1.0811
15. B(H 13,C 4) 1.0812 0.000061 -0.0000 1.0811
16. B(H 14,C 5) 1.0805 0.000068 -0.0001 1.0804
17. B(H 15,C 6) 1.0805 0.000068 -0.0001 1.0804
18. B(H 16,C 7) 1.0812 0.000061 -0.0000 1.0811
19. B(H 17,C 9) 1.0812 0.000061 -0.0000 1.0811
20. A(C 9,C 0,H 10) 120.28 -0.000145 0.04 120.32
21. A(C 1,C 0,H 10) 119.42 0.000188 -0.05 119.37
22. A(C 1,C 0,C 9) 120.30 -0.000043 0.00 120.31
23. A(C 0,C 1,C 2) 120.30 -0.000045 0.00 120.31
24. A(C 2,C 1,H 11) 120.28 -0.000143 0.04 120.32
25. A(C 0,C 1,H 11) 119.42 0.000189 -0.05 119.37
26. A(C 1,C 2,C 3) 120.81 0.000133 -0.02 120.79
27. A(C 1,C 2,H 12) 120.52 -0.000184 0.06 120.57
28. A(C 3,C 2,H 12) 118.68 0.000051 -0.04 118.64
29. A(C 2,C 3,C 4) 122.22 0.000178 -0.03 122.19
30. A(C 2,C 3,C 8) 118.89 -0.000090 0.01 118.90
31. A(C 4,C 3,C 8) 118.89 -0.000089 0.01 118.90
32. A(C 5,C 4,H 13) 120.52 -0.000183 0.06 120.57
33. A(C 3,C 4,H 13) 118.68 0.000052 -0.04 118.64
34. A(C 3,C 4,C 5) 120.81 0.000131 -0.02 120.79
35. A(C 6,C 5,H 14) 119.42 0.000187 -0.05 119.37
36. A(C 4,C 5,H 14) 120.28 -0.000145 0.04 120.32
37. A(C 4,C 5,C 6) 120.30 -0.000043 0.00 120.31
38. A(C 7,C 6,H 15) 120.28 -0.000144 0.04 120.32
39. A(C 5,C 6,H 15) 119.42 0.000189 -0.05 119.37
40. A(C 5,C 6,C 7) 120.30 -0.000045 0.00 120.31
41. A(C 8,C 7,H 16) 118.68 0.000053 -0.04 118.64
42. A(C 6,C 7,H 16) 120.52 -0.000183 0.06 120.57
43. A(C 6,C 7,C 8) 120.81 0.000131 -0.02 120.79
44. A(C 7,C 8,C 9) 122.22 0.000171 -0.02 122.19
45. A(C 3,C 8,C 9) 118.89 -0.000086 0.01 118.90
46. A(C 3,C 8,C 7) 118.89 -0.000086 0.01 118.90
47. A(C 8,C 9,H 17) 118.68 0.000053 -0.04 118.64
48. A(C 0,C 9,H 17) 120.52 -0.000184 0.06 120.57
49. A(C 0,C 9,C 8) 120.81 0.000131 -0.02 120.79
50. D(H 11,C 1,C 0,H 10) 0.01 0.000002 -0.00 0.01
51. D(C 2,C 1,C 0,C 9) 0.01 0.000003 -0.01 0.01
52. D(H 11,C 1,C 0,C 9) -179.99 0.000003 -0.01 -179.99
53. D(C 2,C 1,C 0,H 10) -179.99 0.000002 -0.00 -179.99
54. D(C 3,C 2,C 1,C 0) 0.01 0.000003 -0.01 0.01
55. D(H 12,C 2,C 1,H 11) 0.02 0.000004 -0.01 0.01
56. D(C 3,C 2,C 1,H 11) -179.99 0.000003 -0.01 -179.99
57. D(H 12,C 2,C 1,C 0) -179.98 0.000004 -0.01 -179.99
58. D(C 8,C 3,C 2,H 12) 179.97 -0.000007 0.01 179.98
59. D(C 4,C 3,C 2,H 12) -0.05 -0.000010 0.02 -0.03
60. D(C 4,C 3,C 2,C 1) 179.95 -0.000010 0.02 179.97
61. D(C 8,C 3,C 2,C 1) -0.03 -0.000007 0.01 -0.02
62. D(H 13,C 4,C 3,C 2) 0.01 0.000002 -0.00 0.01
63. D(C 5,C 4,C 3,C 8) 0.00 0.000001 -0.00 0.00
64. D(C 5,C 4,C 3,C 2) -179.98 0.000004 -0.01 -179.99
65. D(H 13,C 4,C 3,C 8) 180.00 -0.000001 0.00 180.00
66. D(H 14,C 5,C 4,H 13) -0.01 -0.000002 0.00 -0.01
67. D(H 14,C 5,C 4,C 3) 179.98 -0.000004 0.01 179.99
68. D(C 6,C 5,C 4,H 13) 179.99 -0.000002 0.00 179.99
69. D(C 6,C 5,C 4,C 3) -0.02 -0.000005 0.01 -0.01
70. D(H 15,C 6,C 5,H 14) 0.01 0.000002 -0.00 0.01
71. D(H 15,C 6,C 5,C 4) -179.99 0.000003 -0.01 -179.99
72. D(C 7,C 6,C 5,H 14) -179.99 0.000003 -0.00 -179.99
73. D(C 7,C 6,C 5,C 4) 0.01 0.000003 -0.01 0.01
74. D(H 16,C 7,C 6,H 15) 0.01 0.000002 -0.00 0.01
75. D(H 16,C 7,C 6,C 5) -179.99 0.000002 -0.00 -179.99
76. D(C 8,C 7,C 6,H 15) -179.99 0.000002 -0.00 -180.00
77. D(C 8,C 7,C 6,C 5) 0.01 0.000002 -0.00 0.00
78. D(C 9,C 8,C 3,C 2) 0.02 0.000005 -0.01 0.01
79. D(C 7,C 8,C 3,C 4) 0.02 0.000004 -0.01 0.01
80. D(C 7,C 8,C 3,C 2) -180.00 0.000001 -0.00 -180.00
81. D(C 9,C 8,C 7,H 16) -0.05 -0.000009 0.02 -0.03
82. D(C 9,C 8,C 7,C 6) 179.96 -0.000009 0.02 179.97
83. D(C 3,C 8,C 7,H 16) 179.97 -0.000006 0.01 179.98
84. D(C 3,C 8,C 7,C 6) -0.02 -0.000005 0.01 -0.01
85. D(C 9,C 8,C 3,C 4) -179.96 0.000007 -0.02 -179.98
86. D(H 17,C 9,C 8,C 7) 0.02 0.000004 -0.01 0.01
87. D(C 0,C 9,C 8,C 7) -179.98 0.000005 -0.01 -179.99
88. D(C 0,C 9,C 8,C 3) 0.00 0.000001 -0.00 0.00
89. D(H 17,C 9,C 0,H 10) -0.02 -0.000003 0.01 -0.01
90. D(H 17,C 9,C 0,C 1) 179.98 -0.000004 0.01 179.99
91. D(H 17,C 9,C 8,C 3) -180.00 0.000001 0.00 -180.00
92. D(C 8,C 9,C 0,H 10) 179.98 -0.000004 0.01 179.99
93. D(C 8,C 9,C 0,C 1) -0.02 -0.000005 0.01 -0.01
----------------------------------------------------------------------------
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 5 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 2.411527 -0.703155 -0.002852
C 2.412349 0.700992 -0.002458
C 1.233080 1.391229 -0.002861
C -0.002309 0.710115 -0.003526
C -1.236900 1.392670 -0.003381
C -2.416968 0.703798 -0.003796
C -2.417787 -0.700347 -0.004597
C -1.238513 -1.390580 -0.004809
C -0.003133 -0.709446 -0.004130
C 1.231452 -1.392017 -0.003792
H 3.352725 -1.233653 -0.002386
H 3.354168 1.230384 -0.001858
H 1.228701 2.472348 -0.002722
H -1.231264 2.473782 -0.002918
H -3.358172 1.234288 -0.003492
H -3.359600 -1.229750 -0.005058
H -1.234125 -2.471698 -0.005534
H 1.225809 -2.473129 -0.004310
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 4.557126 -1.328770 -0.005389
1 C 6.0000 0 12.011 4.558679 1.324683 -0.004645
2 C 6.0000 0 12.011 2.330184 2.629041 -0.005406
3 C 6.0000 0 12.011 -0.004363 1.341923 -0.006663
4 C 6.0000 0 12.011 -2.337402 2.631765 -0.006390
5 C 6.0000 0 12.011 -4.567408 1.329986 -0.007173
6 C 6.0000 0 12.011 -4.568956 -1.323464 -0.008687
7 C 6.0000 0 12.011 -2.340450 -2.627816 -0.009088
8 C 6.0000 0 12.011 -0.005921 -1.340659 -0.007804
9 C 6.0000 0 12.011 2.327108 -2.630532 -0.007166
10 H 1.0000 0 1.008 6.335732 -2.331267 -0.004510
11 H 1.0000 0 1.008 6.338459 2.325090 -0.003512
12 H 1.0000 0 1.008 2.321908 4.672060 -0.005144
13 H 1.0000 0 1.008 -2.326752 4.674771 -0.005514
14 H 1.0000 0 1.008 -6.346025 2.332466 -0.006598
15 H 1.0000 0 1.008 -6.348725 -2.323891 -0.009558
16 H 1.0000 0 1.008 -2.332157 -4.670832 -0.010458
17 H 1.0000 0 1.008 2.316442 -4.673537 -0.008145
-----------------------------------------------------------
| ===================== |
| 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 2022/07/07 at 15:20:24.590
-------------------------------------------------
| 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 : 18
number of electrons : 48
charge : 0
spin : 0.0
first test random number : 0.14517659507436
ID Z sym. atoms
1 6 C 1-10
2 1 H 11-18
-------------------------------------------------
| 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 48 :
: # atomic orbitals 48 :
: # shells 28 :
: # electrons 48 :
: 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 -25.9814879 -0.259815E+02 0.510E-03 3.25 0.0 T
2 -25.9814879 -0.435612E-08 0.308E-03 3.25 7.7 T
3 -25.9814879 0.802817E-08 0.625E-04 3.25 37.7 T
4 -25.9814879 -0.100927E-07 0.119E-04 3.25 197.7 T
*** convergence criteria satisfied after 4 iterations ***
# Occupation Energy/Eh Energy/eV
-------------------------------------------------------------
1 2.0000 -0.6476281 -17.6229
... ... ... ...
18 2.0000 -0.4506953 -12.2640
19 2.0000 -0.4398253 -11.9683
20 2.0000 -0.4242313 -11.5439
21 2.0000 -0.4153765 -11.3030
22 2.0000 -0.4129686 -11.2374
23 2.0000 -0.3984504 -10.8424
24 2.0000 -0.3773840 -10.2691 (HOMO)
25 -0.2579134 -7.0182 (LUMO)
26 -0.2264569 -6.1622
27 -0.1869999 -5.0885
28 -0.1428162 -3.8862
29 -0.0538534 -1.4654
... ... ...
48 0.6997130 19.0402
-------------------------------------------------------------
HL-Gap 0.1194705 Eh 3.2510 eV
Fermi-level -0.3176487 Eh -8.6437 eV
SCC (total) 0 d, 0 h, 0 min, 0.011 sec
SCC setup ... 0 min, 0.000 sec ( 0.868%)
Dispersion ... 0 min, 0.000 sec ( 0.902%)
classical contributions ... 0 min, 0.000 sec ( 0.249%)
integral evaluation ... 0 min, 0.002 sec ( 17.813%)
iterations ... 0 min, 0.004 sec ( 35.177%)
molecular gradient ... 0 min, 0.005 sec ( 43.499%)
printout ... 0 min, 0.000 sec ( 1.414%)
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: SUMMARY ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
:: total energy -25.474385516518 Eh ::
:: gradient norm 0.000522090022 Eh/a0 ::
:: HOMO-LUMO gap 3.250958752147 eV ::
::.................................................::
:: SCC energy -25.981487925362 Eh ::
:: -> isotropic ES 0.001062419726 Eh ::
:: -> anisotropic ES 0.003282559767 Eh ::
:: -> anisotropic XC 0.017410041620 Eh ::
:: -> dispersion -0.016652353181 Eh ::
:: repulsion energy 0.507065341393 Eh ::
:: add. restraining 0.000000000000 Eh ::
:: total charge -0.000000000000 e ::
:::::::::::::::::::::::::::::::::::::::::::::::::::::
Property printout bound to 'properties.out'
-------------------------------------------------
| TOTAL ENERGY -25.474385516518 Eh |
| GRADIENT NORM 0.000522090022 Eh/α |
| HOMO-LUMO GAP 3.250958752147 eV |
-------------------------------------------------
------------------------------------------------------------------------
* finished run on 2022/07/07 at 15:20:24.609
------------------------------------------------------------------------
total:
* wall-time: 0 d, 0 h, 0 min, 0.019 sec
* cpu-time: 0 d, 0 h, 0 min, 0.019 sec
* ratio c/w: 0.962 speedup
SCF:
* wall-time: 0 d, 0 h, 0 min, 0.011 sec
* cpu-time: 0 d, 0 h, 0 min, 0.010 sec
* ratio c/w: 0.939 speedup
------------------------- --------------------
FINAL SINGLE POINT ENERGY -25.474385516520
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
Timings for individual modules:
Sum of individual times ... 0.429 sec (= 0.007 min)
Geometry relaxation ... 0.146 sec (= 0.002 min) 34.0 %
XTB module ... 0.283 sec (= 0.005 min) 66.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 0 seconds 645 msec